# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 2.863657340407371*${_u_distance} variable latticeconst_converted equal 2.863657340407371*1 lattice bcc ${latticeconst_converted} lattice bcc 2.86365734040737 Lattice spacing in x,y,z = 2.8636573 2.8636573 2.8636573 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (28.636573 28.636573 28.636573) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.001 seconds variable mass_converted equal 55.845*${_u_mass} variable mass_converted equal 55.845*1 kim_interactions Fe #=== BEGIN kim_interactions ================================== pair_style kim MEAM_LAMMPS_KimShinLee_2009_FeMn__MO_058735400462_000 pair_coeff * * Fe #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 55.845 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 23483.5175609808 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23483.5175609808/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23483.5175609808/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 23483.5175609808/(1*1*${_u_distance}) variable V0_metal equal 23483.5175609808/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 23483.5175609808*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 23483.5175609808 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 273.15*${_u_temperature} variable temp_converted equal 273.15*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 273.15 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 273.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "273.15 - 0.2" variable T_up equal "273.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -8509.4205 -8509.4205 -8580 -8580 273.15 273.15 23483.518 23483.518 3210.2051 3210.2051 1000 -8435.9645 -8435.9645 -8504.112 -8504.112 263.73805 263.73805 23735.03 23735.03 -1633.172 -1633.172 Loop time of 20.3279 on 1 procs for 1000 steps with 2000 atoms Performance: 4.250 ns/day, 5.647 hours/ns, 49.193 timesteps/s 96.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.213 | 20.213 | 20.213 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019507 | 0.019507 | 0.019507 | 0.0 | 0.10 Output | 4.15e-05 | 4.15e-05 | 4.15e-05 | 0.0 | 0.00 Modify | 0.08487 | 0.08487 | 0.08487 | 0.0 | 0.42 Other | | 0.01049 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -8435.9645 -8435.9645 -8504.112 -8504.112 263.73805 263.73805 23735.03 23735.03 -1633.172 -1633.172 2000 -8436.1934 -8436.1934 -8504.6273 -8504.6273 264.84645 264.84645 23705.147 23705.147 384.22124 384.22124 Loop time of 21.9713 on 1 procs for 1000 steps with 2000 atoms Performance: 3.932 ns/day, 6.103 hours/ns, 45.514 timesteps/s 96.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.855 | 21.855 | 21.855 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019605 | 0.019605 | 0.019605 | 0.0 | 0.09 Output | 4.31e-05 | 4.31e-05 | 4.31e-05 | 0.0 | 0.00 Modify | 0.086345 | 0.086345 | 0.086345 | 0.0 | 0.39 Other | | 0.01059 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2951.00 ave 2951 max 2951 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116746.0 ave 116746 max 116746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116746 Ave neighs/atom = 58.373000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -8436.1934 -8436.1934 -8504.6273 -8504.6273 264.84645 264.84645 23705.147 23705.147 384.22124 384.22124 3000 -8437.3673 -8437.3673 -8507.9353 -8507.9353 273.10558 273.10558 23699.07 23699.07 479.45669 479.45669 Loop time of 22.7242 on 1 procs for 1000 steps with 2000 atoms Performance: 3.802 ns/day, 6.312 hours/ns, 44.006 timesteps/s 94.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.606 | 22.606 | 22.606 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019925 | 0.019925 | 0.019925 | 0.0 | 0.09 Output | 4.4e-05 | 4.4e-05 | 4.4e-05 | 0.0 | 0.00 Modify | 0.087044 | 0.087044 | 0.087044 | 0.0 | 0.38 Other | | 0.01075 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2950.00 ave 2950 max 2950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116774.0 ave 116774 max 116774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116774 Ave neighs/atom = 58.387000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -8437.3673 -8437.3673 -8507.9353 -8507.9353 273.10558 273.10558 23699.07 23699.07 479.45669 479.45669 4000 -8434.763 -8434.763 -8504.8188 -8504.8188 271.12332 271.12332 23713.377 23713.377 -145.50203 -145.50203 Loop time of 23.8147 on 1 procs for 1000 steps with 2000 atoms Performance: 3.628 ns/day, 6.615 hours/ns, 41.991 timesteps/s 89.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.698 | 23.698 | 23.698 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019784 | 0.019784 | 0.019784 | 0.0 | 0.08 Output | 3.75e-05 | 3.75e-05 | 3.75e-05 | 0.0 | 0.00 Modify | 0.086241 | 0.086241 | 0.086241 | 0.0 | 0.36 Other | | 0.01057 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2951.00 ave 2951 max 2951 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116664.0 ave 116664 max 116664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116664 Ave neighs/atom = 58.332000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -8434.763 -8434.763 -8504.8188 -8504.8188 271.12332 271.12332 23713.377 23713.377 -145.50203 -145.50203 5000 -8437.9706 -8437.9706 -8507.9334 -8507.9334 270.76324 270.76324 23696.466 23696.466 512.39743 512.39743 Loop time of 24.3156 on 1 procs for 1000 steps with 2000 atoms Performance: 3.553 ns/day, 6.754 hours/ns, 41.126 timesteps/s 87.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.198 | 24.198 | 24.198 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020178 | 0.020178 | 0.020178 | 0.0 | 0.08 Output | 3.15e-05 | 3.15e-05 | 3.15e-05 | 0.0 | 0.00 Modify | 0.087247 | 0.087247 | 0.087247 | 0.0 | 0.36 Other | | 0.01057 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2957.00 ave 2957 max 2957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116630.0 ave 116630 max 116630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116630 Ave neighs/atom = 58.315000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 270.903036639514, Press = -148.38661350034 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -8437.9706 -8437.9706 -8507.9334 -8507.9334 270.76324 270.76324 23696.466 23696.466 512.39743 512.39743 6000 -8435.9883 -8435.9883 -8504.2454 -8504.2454 264.16182 264.16182 23704.561 23704.561 623.51995 623.51995 Loop time of 23.4953 on 1 procs for 1000 steps with 2000 atoms Performance: 3.677 ns/day, 6.526 hours/ns, 42.562 timesteps/s 90.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.374 | 23.374 | 23.374 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019478 | 0.019478 | 0.019478 | 0.0 | 0.08 Output | 3.09e-05 | 3.09e-05 | 3.09e-05 | 0.0 | 0.00 Modify | 0.091091 | 0.091091 | 0.091091 | 0.0 | 0.39 Other | | 0.01059 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2953.00 ave 2953 max 2953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116646.0 ave 116646 max 116646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116646 Ave neighs/atom = 58.323000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 271.713492975078, Press = -7.77804617619088 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -8435.9883 -8435.9883 -8504.2454 -8504.2454 264.16182 264.16182 23704.561 23704.561 623.51995 623.51995 7000 -8436.2418 -8436.2418 -8507.9277 -8507.9277 277.43164 277.43164 23724.846 23724.846 -1279.2769 -1279.2769 Loop time of 23.5531 on 1 procs for 1000 steps with 2000 atoms Performance: 3.668 ns/day, 6.543 hours/ns, 42.457 timesteps/s 91.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.432 | 23.432 | 23.432 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019835 | 0.019835 | 0.019835 | 0.0 | 0.08 Output | 2.53e-05 | 2.53e-05 | 2.53e-05 | 0.0 | 0.00 Modify | 0.090751 | 0.090751 | 0.090751 | 0.0 | 0.39 Other | | 0.01057 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2964.00 ave 2964 max 2964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116764.0 ave 116764 max 116764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116764 Ave neighs/atom = 58.382000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.514931951164, Press = -16.2650539889113 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -8436.2418 -8436.2418 -8507.9277 -8507.9277 277.43164 277.43164 23724.846 23724.846 -1279.2769 -1279.2769 8000 -8439.2681 -8439.2681 -8509.575 -8509.575 272.09486 272.09486 23678.145 23678.145 1661.9321 1661.9321 Loop time of 23.1252 on 1 procs for 1000 steps with 2000 atoms Performance: 3.736 ns/day, 6.424 hours/ns, 43.243 timesteps/s 92.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.981 | 22.981 | 22.981 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019439 | 0.019439 | 0.019439 | 0.0 | 0.08 Output | 3.19e-05 | 3.19e-05 | 3.19e-05 | 0.0 | 0.00 Modify | 0.11435 | 0.11435 | 0.11435 | 0.0 | 0.49 Other | | 0.01054 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2950.00 ave 2950 max 2950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116656.0 ave 116656 max 116656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116656 Ave neighs/atom = 58.328000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.217028637018, Press = -7.89563512370565 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -8439.2681 -8439.2681 -8509.575 -8509.575 272.09486 272.09486 23678.145 23678.145 1661.9321 1661.9321 9000 -8435.0973 -8435.0973 -8506.8513 -8506.8513 277.6956 277.6956 23724.641 23724.641 -1232.9202 -1232.9202 Loop time of 23.412 on 1 procs for 1000 steps with 2000 atoms Performance: 3.690 ns/day, 6.503 hours/ns, 42.713 timesteps/s 92.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.289 | 23.289 | 23.289 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019693 | 0.019693 | 0.019693 | 0.0 | 0.08 Output | 3.34e-05 | 3.34e-05 | 3.34e-05 | 0.0 | 0.00 Modify | 0.092881 | 0.092881 | 0.092881 | 0.0 | 0.40 Other | | 0.01066 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2958.00 ave 2958 max 2958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116608.0 ave 116608 max 116608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116608 Ave neighs/atom = 58.304000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.291277385173, Press = 7.3640661619948 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -8435.0973 -8435.0973 -8506.8513 -8506.8513 277.6956 277.6956 23724.641 23724.641 -1232.9202 -1232.9202 10000 -8433.4159 -8433.4159 -8502.8897 -8502.8897 268.87064 268.87064 23746.5 23746.5 -1996.5845 -1996.5845 Loop time of 24.8496 on 1 procs for 1000 steps with 2000 atoms Performance: 3.477 ns/day, 6.903 hours/ns, 40.242 timesteps/s 86.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.726 | 24.726 | 24.726 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019887 | 0.019887 | 0.019887 | 0.0 | 0.08 Output | 3.26e-05 | 3.26e-05 | 3.26e-05 | 0.0 | 0.00 Modify | 0.09338 | 0.09338 | 0.09338 | 0.0 | 0.38 Other | | 0.01075 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2952.00 ave 2952 max 2952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116638.0 ave 116638 max 116638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116638 Ave neighs/atom = 58.319000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.504998264653, Press = -13.1321345637544 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -8433.4159 -8433.4159 -8502.8897 -8502.8897 268.87064 268.87064 23746.5 23746.5 -1996.5845 -1996.5845 11000 -8436.6435 -8436.6435 -8506.2176 -8506.2176 269.25898 269.25898 23661.784 23661.784 3424.5152 3424.5152 Loop time of 24.2707 on 1 procs for 1000 steps with 2000 atoms Performance: 3.560 ns/day, 6.742 hours/ns, 41.202 timesteps/s 87.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.124 | 24.124 | 24.124 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023138 | 0.023138 | 0.023138 | 0.0 | 0.10 Output | 2.53e-05 | 2.53e-05 | 2.53e-05 | 0.0 | 0.00 Modify | 0.11053 | 0.11053 | 0.11053 | 0.0 | 0.46 Other | | 0.01254 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2956.00 ave 2956 max 2956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116648.0 ave 116648 max 116648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116648 Ave neighs/atom = 58.324000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.011463816318, Press = -6.95989628082048 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -8436.6435 -8436.6435 -8506.2176 -8506.2176 269.25898 269.25898 23661.784 23661.784 3424.5152 3424.5152 12000 -8432.8693 -8432.8693 -8505.2379 -8505.2379 280.07395 280.07395 23715.753 23715.753 -101.88636 -101.88636 Loop time of 22.7633 on 1 procs for 1000 steps with 2000 atoms Performance: 3.796 ns/day, 6.323 hours/ns, 43.930 timesteps/s 93.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.641 | 22.641 | 22.641 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019556 | 0.019556 | 0.019556 | 0.0 | 0.09 Output | 3.77e-05 | 3.77e-05 | 3.77e-05 | 0.0 | 0.00 Modify | 0.092076 | 0.092076 | 0.092076 | 0.0 | 0.40 Other | | 0.0105 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2959.00 ave 2959 max 2959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116714.0 ave 116714 max 116714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116714 Ave neighs/atom = 58.357000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.165871402827, Press = 4.11849725745779 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -8432.8693 -8432.8693 -8505.2379 -8505.2379 280.07395 280.07395 23715.753 23715.753 -101.88636 -101.88636 13000 -8437.1876 -8437.1876 -8507.5322 -8507.5322 272.24095 272.24095 23717.547 23717.547 -856.88833 -856.88833 Loop time of 22.6798 on 1 procs for 1000 steps with 2000 atoms Performance: 3.810 ns/day, 6.300 hours/ns, 44.092 timesteps/s 96.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.557 | 22.557 | 22.557 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019783 | 0.019783 | 0.019783 | 0.0 | 0.09 Output | 2.71e-05 | 2.71e-05 | 2.71e-05 | 0.0 | 0.00 Modify | 0.091788 | 0.091788 | 0.091788 | 0.0 | 0.40 Other | | 0.01087 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2950.00 ave 2950 max 2950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116622.0 ave 116622 max 116622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116622 Ave neighs/atom = 58.311000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.353425195881, Press = -5.33234395178838 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -8437.1876 -8437.1876 -8507.5322 -8507.5322 272.24095 272.24095 23717.547 23717.547 -856.88833 -856.88833 14000 -8435.1315 -8435.1315 -8505.1276 -8505.1276 270.89187 270.89187 23699.971 23699.971 1010.5085 1010.5085 Loop time of 22.1055 on 1 procs for 1000 steps with 2000 atoms Performance: 3.909 ns/day, 6.140 hours/ns, 45.238 timesteps/s 96.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.983 | 21.983 | 21.983 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01959 | 0.01959 | 0.01959 | 0.0 | 0.09 Output | 3.21e-05 | 3.21e-05 | 3.21e-05 | 0.0 | 0.00 Modify | 0.092714 | 0.092714 | 0.092714 | 0.0 | 0.42 Other | | 0.01051 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2947.00 ave 2947 max 2947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116574.0 ave 116574 max 116574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116574 Ave neighs/atom = 58.287000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.287896508744, Press = -2.29708972336908 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -8435.1315 -8435.1315 -8505.1276 -8505.1276 270.89187 270.89187 23699.971 23699.971 1010.5085 1010.5085 15000 -8438.2557 -8438.2557 -8508.1411 -8508.1411 270.46349 270.46349 23705.434 23705.434 -146.56679 -146.56679 Loop time of 22.3856 on 1 procs for 1000 steps with 2000 atoms Performance: 3.860 ns/day, 6.218 hours/ns, 44.672 timesteps/s 96.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.263 | 22.263 | 22.263 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019868 | 0.019868 | 0.019868 | 0.0 | 0.09 Output | 3.78e-05 | 3.78e-05 | 3.78e-05 | 0.0 | 0.00 Modify | 0.091891 | 0.091891 | 0.091891 | 0.0 | 0.41 Other | | 0.01104 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2956.00 ave 2956 max 2956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116610.0 ave 116610 max 116610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116610 Ave neighs/atom = 58.305000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.225104519375, Press = 1.16268327687636 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -8438.2557 -8438.2557 -8508.1411 -8508.1411 270.46349 270.46349 23705.434 23705.434 -146.56679 -146.56679 16000 -8436.1111 -8436.1111 -8506.9742 -8506.9742 274.24769 274.24769 23736.689 23736.689 -2106.3566 -2106.3566 Loop time of 22.5909 on 1 procs for 1000 steps with 2000 atoms Performance: 3.825 ns/day, 6.275 hours/ns, 44.266 timesteps/s 95.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.465 | 22.465 | 22.465 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01966 | 0.01966 | 0.01966 | 0.0 | 0.09 Output | 3.19e-05 | 3.19e-05 | 3.19e-05 | 0.0 | 0.00 Modify | 0.091276 | 0.091276 | 0.091276 | 0.0 | 0.40 Other | | 0.01537 | | | 0.07 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2962.00 ave 2962 max 2962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116632.0 ave 116632 max 116632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116632 Ave neighs/atom = 58.316000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.982183861722, Press = -6.42725099336271 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -8436.1111 -8436.1111 -8506.9742 -8506.9742 274.24769 274.24769 23736.689 23736.689 -2106.3566 -2106.3566 17000 -8439.4415 -8439.4415 -8508.036 -8508.036 265.46786 265.46786 23660.57 23660.57 3154.5611 3154.5611 Loop time of 23.2159 on 1 procs for 1000 steps with 2000 atoms Performance: 3.722 ns/day, 6.449 hours/ns, 43.074 timesteps/s 91.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.074 | 23.074 | 23.074 | 0.0 | 99.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019712 | 0.019712 | 0.019712 | 0.0 | 0.08 Output | 3.21e-05 | 3.21e-05 | 3.21e-05 | 0.0 | 0.00 Modify | 0.11128 | 0.11128 | 0.11128 | 0.0 | 0.48 Other | | 0.01046 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2958.00 ave 2958 max 2958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116610.0 ave 116610 max 116610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116610 Ave neighs/atom = 58.305000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.885464136363, Press = -3.36866077450735 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -8439.4415 -8439.4415 -8508.036 -8508.036 265.46786 265.46786 23660.57 23660.57 3154.5611 3154.5611 18000 -8435.1307 -8435.1307 -8507.1204 -8507.1204 278.60741 278.60741 23714.894 23714.894 -458.79253 -458.79253 Loop time of 22.3606 on 1 procs for 1000 steps with 2000 atoms Performance: 3.864 ns/day, 6.211 hours/ns, 44.721 timesteps/s 96.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.239 | 22.239 | 22.239 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019751 | 0.019751 | 0.019751 | 0.0 | 0.09 Output | 2.93e-05 | 2.93e-05 | 2.93e-05 | 0.0 | 0.00 Modify | 0.090905 | 0.090905 | 0.090905 | 0.0 | 0.41 Other | | 0.01054 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2956.00 ave 2956 max 2956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116634.0 ave 116634 max 116634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116634 Ave neighs/atom = 58.317000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.841164791246, Press = 3.50962493533931 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -8435.1307 -8435.1307 -8507.1204 -8507.1204 278.60741 278.60741 23714.894 23714.894 -458.79253 -458.79253 19000 -8437.2549 -8437.2549 -8507.3118 -8507.3118 271.12711 271.12711 23729.011 23729.011 -1516.7596 -1516.7596 Loop time of 22.3574 on 1 procs for 1000 steps with 2000 atoms Performance: 3.864 ns/day, 6.210 hours/ns, 44.728 timesteps/s 95.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.201 | 22.201 | 22.201 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039594 | 0.039594 | 0.039594 | 0.0 | 0.18 Output | 3.09e-05 | 3.09e-05 | 3.09e-05 | 0.0 | 0.00 Modify | 0.10601 | 0.10601 | 0.10601 | 0.0 | 0.47 Other | | 0.01054 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2966.00 ave 2966 max 2966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116610.0 ave 116610 max 116610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116610 Ave neighs/atom = 58.305000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.843104091503, Press = -2.85755134188882 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -8437.2549 -8437.2549 -8507.3118 -8507.3118 271.12711 271.12711 23729.011 23729.011 -1516.7596 -1516.7596 20000 -8435.829 -8435.829 -8506.5738 -8506.5738 273.78983 273.78983 23697.336 23697.336 935.88176 935.88176 Loop time of 21.1952 on 1 procs for 1000 steps with 2000 atoms Performance: 4.076 ns/day, 5.888 hours/ns, 47.180 timesteps/s 98.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.075 | 21.075 | 21.075 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019356 | 0.019356 | 0.019356 | 0.0 | 0.09 Output | 3.14e-05 | 3.14e-05 | 3.14e-05 | 0.0 | 0.00 Modify | 0.090646 | 0.090646 | 0.090646 | 0.0 | 0.43 Other | | 0.0104 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2955.00 ave 2955 max 2955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116608.0 ave 116608 max 116608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116608 Ave neighs/atom = 58.304000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.818021093362, Press = -1.95283175262037 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -8435.829 -8435.829 -8506.5738 -8506.5738 273.78983 273.78983 23697.336 23697.336 935.88176 935.88176 21000 -8440.1689 -8440.1689 -8508.0794 -8508.0794 262.82064 262.82064 23697.257 23697.257 413.62503 413.62503 Loop time of 21.6021 on 1 procs for 1000 steps with 2000 atoms Performance: 4.000 ns/day, 6.001 hours/ns, 46.292 timesteps/s 98.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.481 | 21.481 | 21.481 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01961 | 0.01961 | 0.01961 | 0.0 | 0.09 Output | 5.29e-05 | 5.29e-05 | 5.29e-05 | 0.0 | 0.00 Modify | 0.091081 | 0.091081 | 0.091081 | 0.0 | 0.42 Other | | 0.0105 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2949.00 ave 2949 max 2949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116648.0 ave 116648 max 116648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116648 Ave neighs/atom = 58.324000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.749339862154, Press = -0.6069858862332 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -8440.1689 -8440.1689 -8508.0794 -8508.0794 262.82064 262.82064 23697.257 23697.257 413.62503 413.62503 22000 -8435.6763 -8435.6763 -8506.6938 -8506.6938 274.84501 274.84501 23713.223 23713.223 -242.54193 -242.54193 Loop time of 21.1541 on 1 procs for 1000 steps with 2000 atoms Performance: 4.084 ns/day, 5.876 hours/ns, 47.272 timesteps/s 99.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.034 | 21.034 | 21.034 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019507 | 0.019507 | 0.019507 | 0.0 | 0.09 Output | 2.33e-05 | 2.33e-05 | 2.33e-05 | 0.0 | 0.00 Modify | 0.089787 | 0.089787 | 0.089787 | 0.0 | 0.42 Other | | 0.01095 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2948.00 ave 2948 max 2948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116600.0 ave 116600 max 116600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116600 Ave neighs/atom = 58.300000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.723625041678, Press = -1.58369906652936 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -8435.6763 -8435.6763 -8506.6938 -8506.6938 274.84501 274.84501 23713.223 23713.223 -242.54193 -242.54193 23000 -8438.9168 -8438.9168 -8507.1649 -8507.1649 264.12703 264.12703 23698.316 23698.316 543.10166 543.10166 Loop time of 21.6296 on 1 procs for 1000 steps with 2000 atoms Performance: 3.995 ns/day, 6.008 hours/ns, 46.233 timesteps/s 97.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.507 | 21.507 | 21.507 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019428 | 0.019428 | 0.019428 | 0.0 | 0.09 Output | 3.04e-05 | 3.04e-05 | 3.04e-05 | 0.0 | 0.00 Modify | 0.090266 | 0.090266 | 0.090266 | 0.0 | 0.42 Other | | 0.0126 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2954.00 ave 2954 max 2954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116676.0 ave 116676 max 116676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116676 Ave neighs/atom = 58.338000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.585549861183, Press = -1.55858281984638 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -8438.9168 -8438.9168 -8507.1649 -8507.1649 264.12703 264.12703 23698.316 23698.316 543.10166 543.10166 24000 -8437.1405 -8437.1405 -8507.0273 -8507.0273 270.46892 270.46892 23684.802 23684.802 1647.7824 1647.7824 Loop time of 21.3394 on 1 procs for 1000 steps with 2000 atoms Performance: 4.049 ns/day, 5.928 hours/ns, 46.862 timesteps/s 98.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.219 | 21.219 | 21.219 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019709 | 0.019709 | 0.019709 | 0.0 | 0.09 Output | 2.25e-05 | 2.25e-05 | 2.25e-05 | 0.0 | 0.00 Modify | 0.090386 | 0.090386 | 0.090386 | 0.0 | 0.42 Other | | 0.01061 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2951.00 ave 2951 max 2951 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116688.0 ave 116688 max 116688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116688 Ave neighs/atom = 58.344000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.600824766269, Press = 1.2142683783413 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -8437.1405 -8437.1405 -8507.0273 -8507.0273 270.46892 270.46892 23684.802 23684.802 1647.7824 1647.7824 25000 -8439.1701 -8439.1701 -8508.8459 -8508.8459 269.65245 269.65245 23746.489 23746.489 -3238.0282 -3238.0282 Loop time of 21.4293 on 1 procs for 1000 steps with 2000 atoms Performance: 4.032 ns/day, 5.953 hours/ns, 46.665 timesteps/s 97.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.309 | 21.309 | 21.309 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019314 | 0.019314 | 0.019314 | 0.0 | 0.09 Output | 3.16e-05 | 3.16e-05 | 3.16e-05 | 0.0 | 0.00 Modify | 0.090215 | 0.090215 | 0.090215 | 0.0 | 0.42 Other | | 0.01048 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2956.00 ave 2956 max 2956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116666.0 ave 116666 max 116666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116666 Ave neighs/atom = 58.333000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.4805098699, Press = -0.243649365953694 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -8439.1701 -8439.1701 -8508.8459 -8508.8459 269.65245 269.65245 23746.489 23746.489 -3238.0282 -3238.0282 26000 -8435.0776 -8435.0776 -8508.3463 -8508.3463 283.55732 283.55732 23712.224 23712.224 -382.42353 -382.42353 Loop time of 21.7296 on 1 procs for 1000 steps with 2000 atoms Performance: 3.976 ns/day, 6.036 hours/ns, 46.020 timesteps/s 96.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.603 | 21.603 | 21.603 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019393 | 0.019393 | 0.019393 | 0.0 | 0.09 Output | 2.3e-05 | 2.3e-05 | 2.3e-05 | 0.0 | 0.00 Modify | 0.096353 | 0.096353 | 0.096353 | 0.0 | 0.44 Other | | 0.01036 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2949.00 ave 2949 max 2949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116582.0 ave 116582 max 116582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116582 Ave neighs/atom = 58.291000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.524400028368, Press = -4.4718061980588 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -8435.0776 -8435.0776 -8508.3463 -8508.3463 283.55732 283.55732 23712.224 23712.224 -382.42353 -382.42353 27000 -8436.0003 -8436.0003 -8507.1497 -8507.1497 275.35561 275.35561 23692.721 23692.721 1057.7817 1057.7817 Loop time of 21.8135 on 1 procs for 1000 steps with 2000 atoms Performance: 3.961 ns/day, 6.059 hours/ns, 45.843 timesteps/s 97.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.691 | 21.691 | 21.691 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019724 | 0.019724 | 0.019724 | 0.0 | 0.09 Output | 2.87e-05 | 2.87e-05 | 2.87e-05 | 0.0 | 0.00 Modify | 0.091693 | 0.091693 | 0.091693 | 0.0 | 0.42 Other | | 0.01076 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2955.00 ave 2955 max 2955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116596.0 ave 116596 max 116596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116596 Ave neighs/atom = 58.298000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.453254284162, Press = -0.288631793927177 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -8436.0003 -8436.0003 -8507.1497 -8507.1497 275.35561 275.35561 23692.721 23692.721 1057.7817 1057.7817 28000 -8437.3133 -8437.3133 -8509.585 -8509.585 279.6993 279.6993 23711.416 23711.416 -673.02079 -673.02079 Loop time of 21.33 on 1 procs for 1000 steps with 2000 atoms Performance: 4.051 ns/day, 5.925 hours/ns, 46.882 timesteps/s 98.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.207 | 21.207 | 21.207 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019328 | 0.019328 | 0.019328 | 0.0 | 0.09 Output | 2.9e-05 | 2.9e-05 | 2.9e-05 | 0.0 | 0.00 Modify | 0.092788 | 0.092788 | 0.092788 | 0.0 | 0.44 Other | | 0.01049 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2948.00 ave 2948 max 2948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116604.0 ave 116604 max 116604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116604 Ave neighs/atom = 58.302000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.46783372006, Press = -0.592016304295152 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -8437.3133 -8437.3133 -8509.585 -8509.585 279.6993 279.6993 23711.416 23711.416 -673.02079 -673.02079 29000 -8433.6148 -8433.6148 -8503.5086 -8503.5086 270.49625 270.49625 23707.373 23707.373 634.37836 634.37836 Loop time of 20.5459 on 1 procs for 1000 steps with 2000 atoms Performance: 4.205 ns/day, 5.707 hours/ns, 48.672 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.427 | 20.427 | 20.427 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019004 | 0.019004 | 0.019004 | 0.0 | 0.09 Output | 2.74e-05 | 2.74e-05 | 2.74e-05 | 0.0 | 0.00 Modify | 0.0891 | 0.0891 | 0.0891 | 0.0 | 0.43 Other | | 0.01045 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2954.00 ave 2954 max 2954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116588.0 ave 116588 max 116588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116588 Ave neighs/atom = 58.294000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.488272069121, Press = -1.69634805895566 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -8433.6148 -8433.6148 -8503.5086 -8503.5086 270.49625 270.49625 23707.373 23707.373 634.37836 634.37836 30000 -8437.891 -8437.891 -8507.7368 -8507.7368 270.31053 270.31053 23701.077 23701.077 321.6311 321.6311 Loop time of 20.6133 on 1 procs for 1000 steps with 2000 atoms Performance: 4.191 ns/day, 5.726 hours/ns, 48.512 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.494 | 20.494 | 20.494 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019035 | 0.019035 | 0.019035 | 0.0 | 0.09 Output | 3.56e-05 | 3.56e-05 | 3.56e-05 | 0.0 | 0.00 Modify | 0.089697 | 0.089697 | 0.089697 | 0.0 | 0.44 Other | | 0.01038 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2955.00 ave 2955 max 2955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116714.0 ave 116714 max 116714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116714 Ave neighs/atom = 58.357000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.59695264953, Press = -0.770062429016172 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -8437.891 -8437.891 -8507.7368 -8507.7368 270.31053 270.31053 23701.077 23701.077 321.6311 321.6311 31000 -8437.2559 -8437.2559 -8507.5871 -8507.5871 272.18889 272.18889 23704.612 23704.612 68.816873 68.816873 Loop time of 20.2564 on 1 procs for 1000 steps with 2000 atoms Performance: 4.265 ns/day, 5.627 hours/ns, 49.367 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.139 | 20.139 | 20.139 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019004 | 0.019004 | 0.019004 | 0.0 | 0.09 Output | 3.18e-05 | 3.18e-05 | 3.18e-05 | 0.0 | 0.00 Modify | 0.088147 | 0.088147 | 0.088147 | 0.0 | 0.44 Other | | 0.01024 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2958.00 ave 2958 max 2958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116622.0 ave 116622 max 116622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116622 Ave neighs/atom = 58.311000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.651966280408, Press = -0.819071650195624 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -8437.2559 -8437.2559 -8507.5871 -8507.5871 272.18889 272.18889 23704.612 23704.612 68.816873 68.816873 32000 -8437.4209 -8437.4209 -8507.5781 -8507.5781 271.51555 271.51555 23705.465 23705.465 -5.7798857 -5.7798857 Loop time of 20.2156 on 1 procs for 1000 steps with 2000 atoms Performance: 4.274 ns/day, 5.615 hours/ns, 49.467 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.098 | 20.098 | 20.098 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018963 | 0.018963 | 0.018963 | 0.0 | 0.09 Output | 2.32e-05 | 2.32e-05 | 2.32e-05 | 0.0 | 0.00 Modify | 0.088356 | 0.088356 | 0.088356 | 0.0 | 0.44 Other | | 0.01022 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2956.00 ave 2956 max 2956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116662.0 ave 116662 max 116662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116662 Ave neighs/atom = 58.331000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.642545478492, Press = -1.24888741174017 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -8437.4209 -8437.4209 -8507.5781 -8507.5781 271.51555 271.51555 23705.465 23705.465 -5.7798857 -5.7798857 33000 -8435.7168 -8435.7168 -8507.3 -8507.3 277.03432 277.03432 23707.668 23707.668 -44.461017 -44.461017 Loop time of 20.6686 on 1 procs for 1000 steps with 2000 atoms Performance: 4.180 ns/day, 5.741 hours/ns, 48.383 timesteps/s 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.55 | 20.55 | 20.55 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019063 | 0.019063 | 0.019063 | 0.0 | 0.09 Output | 3.19e-05 | 3.19e-05 | 3.19e-05 | 0.0 | 0.00 Modify | 0.088979 | 0.088979 | 0.088979 | 0.0 | 0.43 Other | | 0.01042 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2948.00 ave 2948 max 2948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116662.0 ave 116662 max 116662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116662 Ave neighs/atom = 58.331000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.679898524316, Press = -0.778712910799586 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -8435.7168 -8435.7168 -8507.3 -8507.3 277.03432 277.03432 23707.668 23707.668 -44.461017 -44.461017 34000 -8438.0303 -8438.0303 -8506.9471 -8506.9471 266.71514 266.71514 23710.784 23710.784 -316.64493 -316.64493 Loop time of 20.857 on 1 procs for 1000 steps with 2000 atoms Performance: 4.142 ns/day, 5.794 hours/ns, 47.946 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.737 | 20.737 | 20.737 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020212 | 0.020212 | 0.020212 | 0.0 | 0.10 Output | 3.16e-05 | 3.16e-05 | 3.16e-05 | 0.0 | 0.00 Modify | 0.089292 | 0.089292 | 0.089292 | 0.0 | 0.43 Other | | 0.01034 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2948.00 ave 2948 max 2948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116624.0 ave 116624 max 116624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116624 Ave neighs/atom = 58.312000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.716147883905, Press = -1.13418741001539 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -8438.0303 -8438.0303 -8506.9471 -8506.9471 266.71514 266.71514 23710.784 23710.784 -316.64493 -316.64493 35000 -8434.9537 -8434.9537 -8507.5603 -8507.5603 280.99483 280.99483 23707.048 23707.048 125.65621 125.65621 Loop time of 20.4635 on 1 procs for 1000 steps with 2000 atoms Performance: 4.222 ns/day, 5.684 hours/ns, 48.868 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.345 | 20.345 | 20.345 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01912 | 0.01912 | 0.01912 | 0.0 | 0.09 Output | 2.79e-05 | 2.79e-05 | 2.79e-05 | 0.0 | 0.00 Modify | 0.089316 | 0.089316 | 0.089316 | 0.0 | 0.44 Other | | 0.01051 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2948.00 ave 2948 max 2948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116568.0 ave 116568 max 116568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116568 Ave neighs/atom = 58.284000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.712826777145, Press = -2.14684682352323 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -8434.9537 -8434.9537 -8507.5603 -8507.5603 280.99483 280.99483 23707.048 23707.048 125.65621 125.65621 36000 -8435.3721 -8435.3721 -8506.2729 -8506.2729 274.39341 274.39341 23694.512 23694.512 1047.5928 1047.5928 Loop time of 20.7959 on 1 procs for 1000 steps with 2000 atoms Performance: 4.155 ns/day, 5.777 hours/ns, 48.087 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.675 | 20.675 | 20.675 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019308 | 0.019308 | 0.019308 | 0.0 | 0.09 Output | 2.35e-05 | 2.35e-05 | 2.35e-05 | 0.0 | 0.00 Modify | 0.091246 | 0.091246 | 0.091246 | 0.0 | 0.44 Other | | 0.01031 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2952.00 ave 2952 max 2952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116628.0 ave 116628 max 116628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116628 Ave neighs/atom = 58.314000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.67131325511, Press = 0.258376555122538 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -8435.3721 -8435.3721 -8506.2729 -8506.2729 274.39341 274.39341 23694.512 23694.512 1047.5928 1047.5928 37000 -8437.5593 -8437.5593 -8506.9816 -8506.9816 268.67129 268.67129 23742.17 23742.17 -2566.7592 -2566.7592 Loop time of 20.4831 on 1 procs for 1000 steps with 2000 atoms Performance: 4.218 ns/day, 5.690 hours/ns, 48.821 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.365 | 20.365 | 20.365 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019167 | 0.019167 | 0.019167 | 0.0 | 0.09 Output | 3.44e-05 | 3.44e-05 | 3.44e-05 | 0.0 | 0.00 Modify | 0.088837 | 0.088837 | 0.088837 | 0.0 | 0.43 Other | | 0.01026 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2963.00 ave 2963 max 2963 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116664.0 ave 116664 max 116664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116664 Ave neighs/atom = 58.332000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.651344017469, Press = -1.19960832531852 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -8437.5593 -8437.5593 -8506.9816 -8506.9816 268.67129 268.67129 23742.17 23742.17 -2566.7592 -2566.7592 38000 -8434.2982 -8434.2982 -8504.7411 -8504.7411 272.62124 272.62124 23691.906 23691.906 1469.4238 1469.4238 Loop time of 20.5366 on 1 procs for 1000 steps with 2000 atoms Performance: 4.207 ns/day, 5.705 hours/ns, 48.694 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.418 | 20.418 | 20.418 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019095 | 0.019095 | 0.019095 | 0.0 | 0.09 Output | 3.78e-05 | 3.78e-05 | 3.78e-05 | 0.0 | 0.00 Modify | 0.088945 | 0.088945 | 0.088945 | 0.0 | 0.43 Other | | 0.0103 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2958.00 ave 2958 max 2958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116616.0 ave 116616 max 116616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116616 Ave neighs/atom = 58.308000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.6769338813, Press = -3.08668930363936 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -8434.2982 -8434.2982 -8504.7411 -8504.7411 272.62124 272.62124 23691.906 23691.906 1469.4238 1469.4238 39000 -8437.303 -8437.303 -8507.414 -8507.414 271.33693 271.33693 23689.303 23689.303 1206.1485 1206.1485 Loop time of 19.4181 on 1 procs for 1000 steps with 2000 atoms Performance: 4.449 ns/day, 5.394 hours/ns, 51.498 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.303 | 19.303 | 19.303 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018493 | 0.018493 | 0.018493 | 0.0 | 0.10 Output | 2.47e-05 | 2.47e-05 | 2.47e-05 | 0.0 | 0.00 Modify | 0.086572 | 0.086572 | 0.086572 | 0.0 | 0.45 Other | | 0.01006 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2955.00 ave 2955 max 2955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116704.0 ave 116704 max 116704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116704 Ave neighs/atom = 58.352000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.749817418475, Press = 0.372687813943136 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -8437.303 -8437.303 -8507.414 -8507.414 271.33693 271.33693 23689.303 23689.303 1206.1485 1206.1485 40000 -8435.7767 -8435.7767 -8506.0402 -8506.0402 271.92687 271.92687 23717.463 23717.463 -593.48923 -593.48923 Loop time of 19.5635 on 1 procs for 1000 steps with 2000 atoms Performance: 4.416 ns/day, 5.434 hours/ns, 51.116 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.448 | 19.448 | 19.448 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018583 | 0.018583 | 0.018583 | 0.0 | 0.09 Output | 2.66e-05 | 2.66e-05 | 2.66e-05 | 0.0 | 0.00 Modify | 0.087306 | 0.087306 | 0.087306 | 0.0 | 0.45 Other | | 0.009983 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2951.00 ave 2951 max 2951 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116660.0 ave 116660 max 116660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116660 Ave neighs/atom = 58.330000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.786226264376, Press = -0.912681552613064 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -8435.7767 -8435.7767 -8506.0402 -8506.0402 271.92687 271.92687 23717.463 23717.463 -593.48923 -593.48923 41000 -8435.7206 -8435.7206 -8505.6504 -8505.6504 270.63555 270.63555 23707.37 23707.37 274.26146 274.26146 Loop time of 19.6091 on 1 procs for 1000 steps with 2000 atoms Performance: 4.406 ns/day, 5.447 hours/ns, 50.997 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.493 | 19.493 | 19.493 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018548 | 0.018548 | 0.018548 | 0.0 | 0.09 Output | 3.03e-05 | 3.03e-05 | 3.03e-05 | 0.0 | 0.00 Modify | 0.087675 | 0.087675 | 0.087675 | 0.0 | 0.45 Other | | 0.009993 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2942.00 ave 2942 max 2942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116632.0 ave 116632 max 116632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116632 Ave neighs/atom = 58.316000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.730912468011, Press = -1.7228580694296 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -8435.7206 -8435.7206 -8505.6504 -8505.6504 270.63555 270.63555 23707.37 23707.37 274.26146 274.26146 42000 -8437.4155 -8437.4155 -8507.6487 -8507.6487 271.80996 271.80996 23686.917 23686.917 1368.3861 1368.3861 Loop time of 19.8656 on 1 procs for 1000 steps with 2000 atoms Performance: 4.349 ns/day, 5.518 hours/ns, 50.338 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.749 | 19.749 | 19.749 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018711 | 0.018711 | 0.018711 | 0.0 | 0.09 Output | 3.14e-05 | 3.14e-05 | 3.14e-05 | 0.0 | 0.00 Modify | 0.088271 | 0.088271 | 0.088271 | 0.0 | 0.44 Other | | 0.01001 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2946.00 ave 2946 max 2946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116628.0 ave 116628 max 116628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116628 Ave neighs/atom = 58.314000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.712320001474, Press = -0.384324232546001 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -8437.4155 -8437.4155 -8507.6487 -8507.6487 271.80996 271.80996 23686.917 23686.917 1368.3861 1368.3861 43000 -8436.3201 -8436.3201 -8504.6761 -8504.6761 264.54503 264.54503 23753.81 23753.81 -2788.3318 -2788.3318 Loop time of 19.6938 on 1 procs for 1000 steps with 2000 atoms Performance: 4.387 ns/day, 5.470 hours/ns, 50.777 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.577 | 19.577 | 19.577 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018695 | 0.018695 | 0.018695 | 0.0 | 0.09 Output | 2.5e-05 | 2.5e-05 | 2.5e-05 | 0.0 | 0.00 Modify | 0.087579 | 0.087579 | 0.087579 | 0.0 | 0.44 Other | | 0.01003 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2960.00 ave 2960 max 2960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116610.0 ave 116610 max 116610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116610 Ave neighs/atom = 58.305000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.679994597109, Press = 0.490658802923933 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -8436.3201 -8436.3201 -8504.6761 -8504.6761 264.54503 264.54503 23753.81 23753.81 -2788.3318 -2788.3318 44000 -8437.2777 -8437.2777 -8507.0823 -8507.0823 270.15095 270.15095 23715.991 23715.991 -637.20913 -637.20913 Loop time of 19.8666 on 1 procs for 1000 steps with 2000 atoms Performance: 4.349 ns/day, 5.518 hours/ns, 50.336 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.75 | 19.75 | 19.75 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018816 | 0.018816 | 0.018816 | 0.0 | 0.09 Output | 6.83e-05 | 6.83e-05 | 6.83e-05 | 0.0 | 0.00 Modify | 0.087559 | 0.087559 | 0.087559 | 0.0 | 0.44 Other | | 0.01011 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2966.00 ave 2966 max 2966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116646.0 ave 116646 max 116646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116646 Ave neighs/atom = 58.323000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.694998465134, Press = -3.03964355922222 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -8437.2777 -8437.2777 -8507.0823 -8507.0823 270.15095 270.15095 23715.991 23715.991 -637.20913 -637.20913 45000 -8433.3463 -8433.3463 -8507.3908 -8507.3908 286.55982 286.55982 23691.41 23691.41 1193.6723 1193.6723 Loop time of 19.6974 on 1 procs for 1000 steps with 2000 atoms Performance: 4.386 ns/day, 5.472 hours/ns, 50.768 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.582 | 19.582 | 19.582 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018671 | 0.018671 | 0.018671 | 0.0 | 0.09 Output | 2.77e-05 | 2.77e-05 | 2.77e-05 | 0.0 | 0.00 Modify | 0.08723 | 0.08723 | 0.08723 | 0.0 | 0.44 Other | | 0.009968 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2965.00 ave 2965 max 2965 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116552.0 ave 116552 max 116552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116552 Ave neighs/atom = 58.276000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.671644871924, Press = -0.559817793658682 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -8433.3463 -8433.3463 -8507.3908 -8507.3908 286.55982 286.55982 23691.41 23691.41 1193.6723 1193.6723 46000 -8437.2697 -8437.2697 -8506.6996 -8506.6996 268.70088 268.70088 23714.018 23714.018 -482.11425 -482.11425 Loop time of 19.8601 on 1 procs for 1000 steps with 2000 atoms Performance: 4.350 ns/day, 5.517 hours/ns, 50.352 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.744 | 19.744 | 19.744 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018672 | 0.018672 | 0.018672 | 0.0 | 0.09 Output | 3.5e-05 | 3.5e-05 | 3.5e-05 | 0.0 | 0.00 Modify | 0.087555 | 0.087555 | 0.087555 | 0.0 | 0.44 Other | | 0.01008 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2958.00 ave 2958 max 2958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116608.0 ave 116608 max 116608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116608 Ave neighs/atom = 58.304000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.711345234578, Press = 0.0650317027582249 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -8437.2697 -8437.2697 -8506.6996 -8506.6996 268.70088 268.70088 23714.018 23714.018 -482.11425 -482.11425 47000 -8435.9209 -8435.9209 -8506.373 -8506.373 272.65697 272.65697 23727.741 23727.741 -1328.247 -1328.247 Loop time of 19.8348 on 1 procs for 1000 steps with 2000 atoms Performance: 4.356 ns/day, 5.510 hours/ns, 50.416 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.718 | 19.718 | 19.718 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018815 | 0.018815 | 0.018815 | 0.0 | 0.09 Output | 2.28e-05 | 2.28e-05 | 2.28e-05 | 0.0 | 0.00 Modify | 0.087564 | 0.087564 | 0.087564 | 0.0 | 0.44 Other | | 0.01012 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2954.00 ave 2954 max 2954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116648.0 ave 116648 max 116648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116648 Ave neighs/atom = 58.324000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.726788979439, Press = -1.93157177299376 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -8435.9209 -8435.9209 -8506.373 -8506.373 272.65697 272.65697 23727.741 23727.741 -1328.247 -1328.247 48000 -8436.6192 -8436.6192 -8507.9311 -8507.9311 275.98463 275.98463 23668.357 23668.357 2751.8045 2751.8045 Loop time of 19.9858 on 1 procs for 1000 steps with 2000 atoms Performance: 4.323 ns/day, 5.552 hours/ns, 50.036 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.868 | 19.868 | 19.868 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018834 | 0.018834 | 0.018834 | 0.0 | 0.09 Output | 3.12e-05 | 3.12e-05 | 3.12e-05 | 0.0 | 0.00 Modify | 0.088422 | 0.088422 | 0.088422 | 0.0 | 0.44 Other | | 0.01017 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2950.00 ave 2950 max 2950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116586.0 ave 116586 max 116586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116586 Ave neighs/atom = 58.293000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.723231981095, Press = -0.596602229890303 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -8436.6192 -8436.6192 -8507.9311 -8507.9311 275.98463 275.98463 23668.357 23668.357 2751.8045 2751.8045 49000 -8435.3447 -8435.3447 -8505.1821 -8505.1821 270.27803 270.27803 23734.849 23734.849 -1597.8316 -1597.8316 Loop time of 19.8433 on 1 procs for 1000 steps with 2000 atoms Performance: 4.354 ns/day, 5.512 hours/ns, 50.395 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.727 | 19.727 | 19.727 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019096 | 0.019096 | 0.019096 | 0.0 | 0.10 Output | 2.33e-05 | 2.33e-05 | 2.33e-05 | 0.0 | 0.00 Modify | 0.087646 | 0.087646 | 0.087646 | 0.0 | 0.44 Other | | 0.00998 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2952.00 ave 2952 max 2952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116662.0 ave 116662 max 116662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116662 Ave neighs/atom = 58.331000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.743246401769, Press = 0.887523849066459 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -8435.3447 -8435.3447 -8505.1821 -8505.1821 270.27803 270.27803 23734.849 23734.849 -1597.8316 -1597.8316 50000 -8439.567 -8439.567 -8507.9382 -8507.9382 264.60358 264.60358 23716.404 23716.404 -928.63166 -928.63166 Loop time of 19.7498 on 1 procs for 1000 steps with 2000 atoms Performance: 4.375 ns/day, 5.486 hours/ns, 50.633 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.634 | 19.634 | 19.634 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018682 | 0.018682 | 0.018682 | 0.0 | 0.09 Output | 3.48e-05 | 3.48e-05 | 3.48e-05 | 0.0 | 0.00 Modify | 0.08719 | 0.08719 | 0.08719 | 0.0 | 0.44 Other | | 0.01008 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2950.00 ave 2950 max 2950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116630.0 ave 116630 max 116630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116630 Ave neighs/atom = 58.315000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.710056406977, Press = -1.55172873366391 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -8439.567 -8439.567 -8507.9382 -8507.9382 264.60358 264.60358 23716.404 23716.404 -928.63166 -928.63166 51000 -8436.1663 -8436.1663 -8505.3916 -8505.3916 267.9092 267.9092 23694.274 23694.274 1224.2796 1224.2796 Loop time of 20.1997 on 1 procs for 1000 steps with 2000 atoms Performance: 4.277 ns/day, 5.611 hours/ns, 49.506 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.081 | 20.081 | 20.081 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019066 | 0.019066 | 0.019066 | 0.0 | 0.09 Output | 2.85e-05 | 2.85e-05 | 2.85e-05 | 0.0 | 0.00 Modify | 0.089052 | 0.089052 | 0.089052 | 0.0 | 0.44 Other | | 0.01037 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2959.00 ave 2959 max 2959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116600.0 ave 116600 max 116600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116600 Ave neighs/atom = 58.300000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.691956012988, Press = -0.821370954957898 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -8436.1663 -8436.1663 -8505.3916 -8505.3916 267.9092 267.9092 23694.274 23694.274 1224.2796 1224.2796 52000 -8432.5985 -8432.5985 -8504.3256 -8504.3256 277.59139 277.59139 23718.678 23718.678 -195.36926 -195.36926 Loop time of 19.5612 on 1 procs for 1000 steps with 2000 atoms Performance: 4.417 ns/day, 5.434 hours/ns, 51.122 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.445 | 19.445 | 19.445 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018906 | 0.018906 | 0.018906 | 0.0 | 0.10 Output | 3.09e-05 | 3.09e-05 | 3.09e-05 | 0.0 | 0.00 Modify | 0.087279 | 0.087279 | 0.087279 | 0.0 | 0.45 Other | | 0.009901 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2949.00 ave 2949 max 2949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116690.0 ave 116690 max 116690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116690 Ave neighs/atom = 58.345000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.690083309615, Press = -0.0674565255193211 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -8432.5985 -8432.5985 -8504.3256 -8504.3256 277.59139 277.59139 23718.678 23718.678 -195.36926 -195.36926 53000 -8437.0355 -8437.0355 -8507.0808 -8507.0808 271.08274 271.08274 23724.568 23724.568 -1220.4387 -1220.4387 Loop time of 19.3727 on 1 procs for 1000 steps with 2000 atoms Performance: 4.460 ns/day, 5.381 hours/ns, 51.619 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.257 | 19.257 | 19.257 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01844 | 0.01844 | 0.01844 | 0.0 | 0.10 Output | 2.42e-05 | 2.42e-05 | 2.42e-05 | 0.0 | 0.00 Modify | 0.086783 | 0.086783 | 0.086783 | 0.0 | 0.45 Other | | 0.009971 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2948.00 ave 2948 max 2948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116658.0 ave 116658 max 116658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116658 Ave neighs/atom = 58.329000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.734096139556, Press = -1.50168523835087 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -8437.0355 -8437.0355 -8507.0808 -8507.0808 271.08274 271.08274 23724.568 23724.568 -1220.4387 -1220.4387 54000 -8433.9098 -8433.9098 -8505.7548 -8505.7548 278.04751 278.04751 23649.107 23649.107 4469.5219 4469.5219 Loop time of 19.6612 on 1 procs for 1000 steps with 2000 atoms Performance: 4.394 ns/day, 5.461 hours/ns, 50.862 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.545 | 19.545 | 19.545 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018572 | 0.018572 | 0.018572 | 0.0 | 0.09 Output | 2.95e-05 | 2.95e-05 | 2.95e-05 | 0.0 | 0.00 Modify | 0.087229 | 0.087229 | 0.087229 | 0.0 | 0.44 Other | | 0.009967 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2949.00 ave 2949 max 2949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116588.0 ave 116588 max 116588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116588 Ave neighs/atom = 58.294000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.793186971172, Press = -0.734430638868908 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -8433.9098 -8433.9098 -8505.7548 -8505.7548 278.04751 278.04751 23649.107 23649.107 4469.5219 4469.5219 55000 -8437.6195 -8437.6195 -8507.8303 -8507.8303 271.72311 271.72311 23722.039 23722.039 -1242.7955 -1242.7955 Loop time of 19.7326 on 1 procs for 1000 steps with 2000 atoms Performance: 4.379 ns/day, 5.481 hours/ns, 50.678 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.617 | 19.617 | 19.617 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018749 | 0.018749 | 0.018749 | 0.0 | 0.10 Output | 2.75e-05 | 2.75e-05 | 2.75e-05 | 0.0 | 0.00 Modify | 0.087259 | 0.087259 | 0.087259 | 0.0 | 0.44 Other | | 0.01005 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2966.00 ave 2966 max 2966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116770.0 ave 116770 max 116770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116770 Ave neighs/atom = 58.385000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.809300189009, Press = 1.18521505929434 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -8437.6195 -8437.6195 -8507.8303 -8507.8303 271.72311 271.72311 23722.039 23722.039 -1242.7955 -1242.7955 56000 -8435.9748 -8435.9748 -8508.3309 -8508.3309 280.02588 280.02588 23732.237 23732.237 -1955.4431 -1955.4431 Loop time of 19.7412 on 1 procs for 1000 steps with 2000 atoms Performance: 4.377 ns/day, 5.484 hours/ns, 50.656 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.622 | 19.622 | 19.622 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021307 | 0.021307 | 0.021307 | 0.0 | 0.11 Output | 2.42e-05 | 2.42e-05 | 2.42e-05 | 0.0 | 0.00 Modify | 0.087427 | 0.087427 | 0.087427 | 0.0 | 0.44 Other | | 0.0101 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2963.00 ave 2963 max 2963 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116672.0 ave 116672 max 116672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116672 Ave neighs/atom = 58.336000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.826665770833, Press = -1.34326155740172 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -8435.9748 -8435.9748 -8508.3309 -8508.3309 280.02588 280.02588 23732.237 23732.237 -1955.4431 -1955.4431 57000 -8437.0155 -8437.0155 -8506.6788 -8506.6788 269.60429 269.60429 23676.274 23676.274 2340.9495 2340.9495 Loop time of 19.771 on 1 procs for 1000 steps with 2000 atoms Performance: 4.370 ns/day, 5.492 hours/ns, 50.579 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.652 | 19.652 | 19.652 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018936 | 0.018936 | 0.018936 | 0.0 | 0.10 Output | 2.53e-05 | 2.53e-05 | 2.53e-05 | 0.0 | 0.00 Modify | 0.090078 | 0.090078 | 0.090078 | 0.0 | 0.46 Other | | 0.01001 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2955.00 ave 2955 max 2955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116570.0 ave 116570 max 116570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116570 Ave neighs/atom = 58.285000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.769679391106, Press = -0.657862785770005 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -8437.0155 -8437.0155 -8506.6788 -8506.6788 269.60429 269.60429 23676.274 23676.274 2340.9495 2340.9495 58000 -8438.4609 -8438.4609 -8506.4643 -8506.4643 263.18006 263.18006 23717.757 23717.757 -796.36634 -796.36634 Loop time of 19.5784 on 1 procs for 1000 steps with 2000 atoms Performance: 4.413 ns/day, 5.438 hours/ns, 51.077 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.462 | 19.462 | 19.462 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018762 | 0.018762 | 0.018762 | 0.0 | 0.10 Output | 2.19e-05 | 2.19e-05 | 2.19e-05 | 0.0 | 0.00 Modify | 0.087805 | 0.087805 | 0.087805 | 0.0 | 0.45 Other | | 0.009903 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2970.00 ave 2970 max 2970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116626.0 ave 116626 max 116626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116626 Ave neighs/atom = 58.313000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.772019074606, Press = 0.240148766098435 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -8438.4609 -8438.4609 -8506.4643 -8506.4643 263.18006 263.18006 23717.757 23717.757 -796.36634 -796.36634 59000 -8432.217 -8432.217 -8502.7324 -8502.7324 272.90206 272.90206 23723.547 23723.547 -490.50798 -490.50798 Loop time of 19.7572 on 1 procs for 1000 steps with 2000 atoms Performance: 4.373 ns/day, 5.488 hours/ns, 50.614 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.641 | 19.641 | 19.641 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018593 | 0.018593 | 0.018593 | 0.0 | 0.09 Output | 2.98e-05 | 2.98e-05 | 2.98e-05 | 0.0 | 0.00 Modify | 0.087375 | 0.087375 | 0.087375 | 0.0 | 0.44 Other | | 0.01002 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2951.00 ave 2951 max 2951 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116692.0 ave 116692 max 116692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116692 Ave neighs/atom = 58.346000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.801390138695, Press = -0.864941137643728 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -8432.217 -8432.217 -8502.7324 -8502.7324 272.90206 272.90206 23723.547 23723.547 -490.50798 -490.50798 60000 -8435.5532 -8435.5532 -8505.864 -8505.864 272.11013 272.11013 23699.256 23699.256 795.76281 795.76281 Loop time of 19.6538 on 1 procs for 1000 steps with 2000 atoms Performance: 4.396 ns/day, 5.459 hours/ns, 50.881 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.538 | 19.538 | 19.538 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018491 | 0.018491 | 0.018491 | 0.0 | 0.09 Output | 2.5e-05 | 2.5e-05 | 2.5e-05 | 0.0 | 0.00 Modify | 0.087057 | 0.087057 | 0.087057 | 0.0 | 0.44 Other | | 0.01009 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2953.00 ave 2953 max 2953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116672.0 ave 116672 max 116672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116672 Ave neighs/atom = 58.336000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.81762719522, Press = -0.559457843935132 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -8435.5532 -8435.5532 -8505.864 -8505.864 272.11013 272.11013 23699.256 23699.256 795.76281 795.76281 61000 -8439.1688 -8439.1688 -8509.7058 -8509.7058 272.98551 272.98551 23698.596 23698.596 110.49658 110.49658 Loop time of 19.6466 on 1 procs for 1000 steps with 2000 atoms Performance: 4.398 ns/day, 5.457 hours/ns, 50.899 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.53 | 19.53 | 19.53 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018698 | 0.018698 | 0.018698 | 0.0 | 0.10 Output | 2.99e-05 | 2.99e-05 | 2.99e-05 | 0.0 | 0.00 Modify | 0.087607 | 0.087607 | 0.087607 | 0.0 | 0.45 Other | | 0.01002 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2961.00 ave 2961 max 2961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116682.0 ave 116682 max 116682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116682 Ave neighs/atom = 58.341000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.802135889765, Press = -0.209887653153187 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -8439.1688 -8439.1688 -8509.7058 -8509.7058 272.98551 272.98551 23698.596 23698.596 110.49658 110.49658 62000 -8434.9976 -8434.9976 -8505.5712 -8505.5712 273.12734 273.12734 23719.212 23719.212 -504.98307 -504.98307 Loop time of 19.5196 on 1 procs for 1000 steps with 2000 atoms Performance: 4.426 ns/day, 5.422 hours/ns, 51.230 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.404 | 19.404 | 19.404 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018529 | 0.018529 | 0.018529 | 0.0 | 0.09 Output | 3.13e-05 | 3.13e-05 | 3.13e-05 | 0.0 | 0.00 Modify | 0.087474 | 0.087474 | 0.087474 | 0.0 | 0.45 Other | | 0.009938 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2957.00 ave 2957 max 2957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116580.0 ave 116580 max 116580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116580 Ave neighs/atom = 58.290000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.781599589821, Press = -0.647810079657468 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -8434.9976 -8434.9976 -8505.5712 -8505.5712 273.12734 273.12734 23719.212 23719.212 -504.98307 -504.98307 63000 -8439.2467 -8439.2467 -8509.7984 -8509.7984 273.04239 273.04239 23677.086 23677.086 1626.7661 1626.7661 Loop time of 19.6905 on 1 procs for 1000 steps with 2000 atoms Performance: 4.388 ns/day, 5.470 hours/ns, 50.786 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.575 | 19.575 | 19.575 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018535 | 0.018535 | 0.018535 | 0.0 | 0.09 Output | 2.38e-05 | 2.38e-05 | 2.38e-05 | 0.0 | 0.00 Modify | 0.087264 | 0.087264 | 0.087264 | 0.0 | 0.44 Other | | 0.009916 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2947.00 ave 2947 max 2947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116694.0 ave 116694 max 116694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116694 Ave neighs/atom = 58.347000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.754617587031, Press = -1.27873940179066 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -8439.2467 -8439.2467 -8509.7984 -8509.7984 273.04239 273.04239 23677.086 23677.086 1626.7661 1626.7661 64000 -8435.0602 -8435.0602 -8507.2568 -8507.2568 279.40832 279.40832 23699.274 23699.274 596.29274 596.29274 Loop time of 19.5889 on 1 procs for 1000 steps with 2000 atoms Performance: 4.411 ns/day, 5.441 hours/ns, 51.049 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.473 | 19.473 | 19.473 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01862 | 0.01862 | 0.01862 | 0.0 | 0.10 Output | 3.06e-05 | 3.06e-05 | 3.06e-05 | 0.0 | 0.00 Modify | 0.086954 | 0.086954 | 0.086954 | 0.0 | 0.44 Other | | 0.01002 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2955.00 ave 2955 max 2955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116660.0 ave 116660 max 116660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116660 Ave neighs/atom = 58.330000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.725230725427, Press = 0.525726151206259 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -8435.0602 -8435.0602 -8507.2568 -8507.2568 279.40832 279.40832 23699.274 23699.274 596.29274 596.29274 65000 -8437.5503 -8437.5503 -8506.5774 -8506.5774 267.1417 267.1417 23750.282 23750.282 -2971.605 -2971.605 Loop time of 19.5751 on 1 procs for 1000 steps with 2000 atoms Performance: 4.414 ns/day, 5.438 hours/ns, 51.085 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.458 | 19.458 | 19.458 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018776 | 0.018776 | 0.018776 | 0.0 | 0.10 Output | 3.09e-05 | 3.09e-05 | 3.09e-05 | 0.0 | 0.00 Modify | 0.087947 | 0.087947 | 0.087947 | 0.0 | 0.45 Other | | 0.01001 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2946.00 ave 2946 max 2946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116696.0 ave 116696 max 116696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116696 Ave neighs/atom = 58.348000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.725353106654, Press = -0.289031414204797 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -8437.5503 -8437.5503 -8506.5774 -8506.5774 267.1417 267.1417 23750.282 23750.282 -2971.605 -2971.605 66000 -8436.4736 -8436.4736 -8507.4326 -8507.4326 274.6187 274.6187 23702.416 23702.416 228.47484 228.47484 Loop time of 19.773 on 1 procs for 1000 steps with 2000 atoms Performance: 4.370 ns/day, 5.493 hours/ns, 50.574 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.657 | 19.657 | 19.657 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01865 | 0.01865 | 0.01865 | 0.0 | 0.09 Output | 2.44e-05 | 2.44e-05 | 2.44e-05 | 0.0 | 0.00 Modify | 0.087479 | 0.087479 | 0.087479 | 0.0 | 0.44 Other | | 0.01001 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2957.00 ave 2957 max 2957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116570.0 ave 116570 max 116570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116570 Ave neighs/atom = 58.285000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.728763898912, Press = -1.28981551525197 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -8436.4736 -8436.4736 -8507.4326 -8507.4326 274.6187 274.6187 23702.416 23702.416 228.47484 228.47484 67000 -8438.3162 -8438.3162 -8507.3212 -8507.3212 267.05649 267.05649 23692.647 23692.647 1010.5242 1010.5242 Loop time of 19.7143 on 1 procs for 1000 steps with 2000 atoms Performance: 4.383 ns/day, 5.476 hours/ns, 50.725 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.598 | 19.598 | 19.598 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01899 | 0.01899 | 0.01899 | 0.0 | 0.10 Output | 2.93e-05 | 2.93e-05 | 2.93e-05 | 0.0 | 0.00 Modify | 0.087577 | 0.087577 | 0.087577 | 0.0 | 0.44 Other | | 0.009988 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2955.00 ave 2955 max 2955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116638.0 ave 116638 max 116638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116638 Ave neighs/atom = 58.319000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.691983427928, Press = -0.131289265696778 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -8438.3162 -8438.3162 -8507.3212 -8507.3212 267.05649 267.05649 23692.647 23692.647 1010.5242 1010.5242 68000 -8437.8555 -8437.8555 -8505.878 -8505.878 263.25402 263.25402 23716.058 23716.058 -539.57961 -539.57961 Loop time of 19.7479 on 1 procs for 1000 steps with 2000 atoms Performance: 4.375 ns/day, 5.486 hours/ns, 50.638 timesteps/s 98.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.631 | 19.631 | 19.631 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018831 | 0.018831 | 0.018831 | 0.0 | 0.10 Output | 2.49e-05 | 2.49e-05 | 2.49e-05 | 0.0 | 0.00 Modify | 0.087539 | 0.087539 | 0.087539 | 0.0 | 0.44 Other | | 0.01024 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2949.00 ave 2949 max 2949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116702.0 ave 116702 max 116702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116702 Ave neighs/atom = 58.351000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.691012893017, Press = -0.502061324915656 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -8437.8555 -8437.8555 -8505.878 -8505.878 263.25402 263.25402 23716.058 23716.058 -539.57961 -539.57961 69000 -8435.9846 -8435.9846 -8506.2605 -8506.2605 271.97505 271.97505 23696.917 23696.917 935.32426 935.32426 Loop time of 19.6442 on 1 procs for 1000 steps with 2000 atoms Performance: 4.398 ns/day, 5.457 hours/ns, 50.906 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.529 | 19.529 | 19.529 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018675 | 0.018675 | 0.018675 | 0.0 | 0.10 Output | 2.37e-05 | 2.37e-05 | 2.37e-05 | 0.0 | 0.00 Modify | 0.087002 | 0.087002 | 0.087002 | 0.0 | 0.44 Other | | 0.00996 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2959.00 ave 2959 max 2959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116664.0 ave 116664 max 116664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116664 Ave neighs/atom = 58.332000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.70433089748, Press = -1.07619651062314 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -8435.9846 -8435.9846 -8506.2605 -8506.2605 271.97505 271.97505 23696.917 23696.917 935.32426 935.32426 70000 -8437.6107 -8437.6107 -8507.1401 -8507.1401 269.08616 269.08616 23666.04 23666.04 2873.6145 2873.6145 Loop time of 19.8168 on 1 procs for 1000 steps with 2000 atoms Performance: 4.360 ns/day, 5.505 hours/ns, 50.462 timesteps/s 99.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.7 | 19.7 | 19.7 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018985 | 0.018985 | 0.018985 | 0.0 | 0.10 Output | 3.13e-05 | 3.13e-05 | 3.13e-05 | 0.0 | 0.00 Modify | 0.087689 | 0.087689 | 0.087689 | 0.0 | 0.44 Other | | 0.01006 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2956.00 ave 2956 max 2956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116638.0 ave 116638 max 116638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116638 Ave neighs/atom = 58.319000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.711982067938, Press = 0.881131975387745 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -8437.6107 -8437.6107 -8507.1401 -8507.1401 269.08616 269.08616 23666.04 23666.04 2873.6145 2873.6145 71000 -8434.6643 -8434.6643 -8506.005 -8506.005 276.09561 276.09561 23758.796 23758.796 -3406.0901 -3406.0901 Loop time of 19.5821 on 1 procs for 1000 steps with 2000 atoms Performance: 4.412 ns/day, 5.439 hours/ns, 51.067 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.464 | 19.464 | 19.464 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018437 | 0.018437 | 0.018437 | 0.0 | 0.09 Output | 2.98e-05 | 2.98e-05 | 2.98e-05 | 0.0 | 0.00 Modify | 0.089414 | 0.089414 | 0.089414 | 0.0 | 0.46 Other | | 0.01056 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2952.00 ave 2952 max 2952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116706.0 ave 116706 max 116706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116706 Ave neighs/atom = 58.353000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.736021338234, Press = -0.18782172465994 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -8434.6643 -8434.6643 -8506.005 -8506.005 276.09561 276.09561 23758.796 23758.796 -3406.0901 -3406.0901 72000 -8438.7199 -8438.7199 -8508.6392 -8508.6392 270.59502 270.59502 23698.536 23698.536 408.65288 408.65288 Loop time of 19.7454 on 1 procs for 1000 steps with 2000 atoms Performance: 4.376 ns/day, 5.485 hours/ns, 50.645 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.629 | 19.629 | 19.629 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018667 | 0.018667 | 0.018667 | 0.0 | 0.09 Output | 3.16e-05 | 3.16e-05 | 3.16e-05 | 0.0 | 0.00 Modify | 0.087323 | 0.087323 | 0.087323 | 0.0 | 0.44 Other | | 0.009998 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2949.00 ave 2949 max 2949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116610.0 ave 116610 max 116610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116610 Ave neighs/atom = 58.305000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.739486385904, Press = -1.04471013463442 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -8438.7199 -8438.7199 -8508.6392 -8508.6392 270.59502 270.59502 23698.536 23698.536 408.65288 408.65288 73000 -8436.1924 -8436.1924 -8508.5341 -8508.5341 279.97006 279.97006 23693.007 23693.007 826.37334 826.37334 Loop time of 19.5139 on 1 procs for 1000 steps with 2000 atoms Performance: 4.428 ns/day, 5.421 hours/ns, 51.246 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.399 | 19.399 | 19.399 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018579 | 0.018579 | 0.018579 | 0.0 | 0.10 Output | 3.14e-05 | 3.14e-05 | 3.14e-05 | 0.0 | 0.00 Modify | 0.086775 | 0.086775 | 0.086775 | 0.0 | 0.44 Other | | 0.009986 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2950.00 ave 2950 max 2950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116614.0 ave 116614 max 116614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116614 Ave neighs/atom = 58.307000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.765677009466, Press = -0.179516807298056 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -8436.1924 -8436.1924 -8508.5341 -8508.5341 279.97006 279.97006 23693.007 23693.007 826.37334 826.37334 74000 -8436.4594 -8436.4594 -8506.8279 -8506.8279 272.33308 272.33308 23723.316 23723.316 -1033.1461 -1033.1461 Loop time of 19.9346 on 1 procs for 1000 steps with 2000 atoms Performance: 4.334 ns/day, 5.537 hours/ns, 50.164 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.818 | 19.818 | 19.818 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018656 | 0.018656 | 0.018656 | 0.0 | 0.09 Output | 2.24e-05 | 2.24e-05 | 2.24e-05 | 0.0 | 0.00 Modify | 0.087749 | 0.087749 | 0.087749 | 0.0 | 0.44 Other | | 0.01005 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2947.00 ave 2947 max 2947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116666.0 ave 116666 max 116666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116666 Ave neighs/atom = 58.333000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.789048389496, Press = -0.300465281696564 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -8436.4594 -8436.4594 -8506.8279 -8506.8279 272.33308 272.33308 23723.316 23723.316 -1033.1461 -1033.1461 75000 -8435.5121 -8435.5121 -8506.269 -8506.269 273.83654 273.83654 23707.463 23707.463 225.31337 225.31337 Loop time of 19.7614 on 1 procs for 1000 steps with 2000 atoms Performance: 4.372 ns/day, 5.489 hours/ns, 50.604 timesteps/s 99.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.645 | 19.645 | 19.645 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018669 | 0.018669 | 0.018669 | 0.0 | 0.09 Output | 3.16e-05 | 3.16e-05 | 3.16e-05 | 0.0 | 0.00 Modify | 0.087479 | 0.087479 | 0.087479 | 0.0 | 0.44 Other | | 0.01024 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2951.00 ave 2951 max 2951 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116604.0 ave 116604 max 116604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116604 Ave neighs/atom = 58.302000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.831563586267, Press = -1.58457548950801 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -8435.5121 -8435.5121 -8506.269 -8506.269 273.83654 273.83654 23707.463 23707.463 225.31337 225.31337 76000 -8434.6936 -8434.6936 -8505.0379 -8505.0379 272.23992 272.23992 23661.031 23661.031 3780.5675 3780.5675 Loop time of 19.6457 on 1 procs for 1000 steps with 2000 atoms Performance: 4.398 ns/day, 5.457 hours/ns, 50.902 timesteps/s 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.53 | 19.53 | 19.53 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018636 | 0.018636 | 0.018636 | 0.0 | 0.09 Output | 3.12e-05 | 3.12e-05 | 3.12e-05 | 0.0 | 0.00 Modify | 0.087094 | 0.087094 | 0.087094 | 0.0 | 0.44 Other | | 0.01016 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2957.00 ave 2957 max 2957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116632.0 ave 116632 max 116632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116632 Ave neighs/atom = 58.316000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.846006069362, Press = 0.432825656592356 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -8434.6936 -8434.6936 -8505.0379 -8505.0379 272.23992 272.23992 23661.031 23661.031 3780.5675 3780.5675 77000 -8434.6718 -8434.6718 -8505.3064 -8505.3064 273.36304 273.36304 23736.978 23736.978 -1776.6048 -1776.6048 Loop time of 19.533 on 1 procs for 1000 steps with 2000 atoms Performance: 4.423 ns/day, 5.426 hours/ns, 51.195 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.417 | 19.417 | 19.417 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018458 | 0.018458 | 0.018458 | 0.0 | 0.09 Output | 3.97e-05 | 3.97e-05 | 3.97e-05 | 0.0 | 0.00 Modify | 0.087299 | 0.087299 | 0.087299 | 0.0 | 0.45 Other | | 0.01007 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2957.00 ave 2957 max 2957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116740.0 ave 116740 max 116740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116740 Ave neighs/atom = 58.370000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.895874553696, Press = 0.208687033827829 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -8434.6718 -8434.6718 -8505.3064 -8505.3064 273.36304 273.36304 23736.978 23736.978 -1776.6048 -1776.6048 78000 -8436.3971 -8436.3971 -8506.2209 -8506.2209 270.22512 270.22512 23709.358 23709.358 96.122572 96.122572 Loop time of 19.8918 on 1 procs for 1000 steps with 2000 atoms Performance: 4.343 ns/day, 5.526 hours/ns, 50.272 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.775 | 19.775 | 19.775 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018707 | 0.018707 | 0.018707 | 0.0 | 0.09 Output | 3.12e-05 | 3.12e-05 | 3.12e-05 | 0.0 | 0.00 Modify | 0.088029 | 0.088029 | 0.088029 | 0.0 | 0.44 Other | | 0.01 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2957.00 ave 2957 max 2957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116642.0 ave 116642 max 116642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116642 Ave neighs/atom = 58.321000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.910045046007, Press = -0.946902102718501 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -8436.3971 -8436.3971 -8506.2209 -8506.2209 270.22512 270.22512 23709.358 23709.358 96.122572 96.122572 79000 -8436.5096 -8436.5096 -8506.9857 -8506.9857 272.74985 272.74985 23685.919 23685.919 1662.7156 1662.7156 Loop time of 19.9234 on 1 procs for 1000 steps with 2000 atoms Performance: 4.337 ns/day, 5.534 hours/ns, 50.192 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.807 | 19.807 | 19.807 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018649 | 0.018649 | 0.018649 | 0.0 | 0.09 Output | 2.55e-05 | 2.55e-05 | 2.55e-05 | 0.0 | 0.00 Modify | 0.087961 | 0.087961 | 0.087961 | 0.0 | 0.44 Other | | 0.01016 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2957.00 ave 2957 max 2957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116624.0 ave 116624 max 116624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116624 Ave neighs/atom = 58.312000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.915246385184, Press = -0.196353516820051 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -8436.5096 -8436.5096 -8506.9857 -8506.9857 272.74985 272.74985 23685.919 23685.919 1662.7156 1662.7156 80000 -8438.5211 -8438.5211 -8506.0729 -8506.0729 261.43241 261.43241 23712.343 23712.343 -226.0232 -226.0232 Loop time of 19.9376 on 1 procs for 1000 steps with 2000 atoms Performance: 4.334 ns/day, 5.538 hours/ns, 50.156 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.82 | 19.82 | 19.82 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018882 | 0.018882 | 0.018882 | 0.0 | 0.09 Output | 3.66e-05 | 3.66e-05 | 3.66e-05 | 0.0 | 0.00 Modify | 0.088376 | 0.088376 | 0.088376 | 0.0 | 0.44 Other | | 0.01045 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2965.00 ave 2965 max 2965 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116630.0 ave 116630 max 116630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116630 Ave neighs/atom = 58.315000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.911542746328, Press = 0.122079852535706 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -8438.5211 -8438.5211 -8506.0729 -8506.0729 261.43241 261.43241 23712.343 23712.343 -226.0232 -226.0232 81000 -8434.057 -8434.057 -8508.9256 -8508.9256 289.74909 289.74909 23731.661 23731.661 -1866.8089 -1866.8089 Loop time of 19.8219 on 1 procs for 1000 steps with 2000 atoms Performance: 4.359 ns/day, 5.506 hours/ns, 50.449 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.705 | 19.705 | 19.705 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019022 | 0.019022 | 0.019022 | 0.0 | 0.10 Output | 3.17e-05 | 3.17e-05 | 3.17e-05 | 0.0 | 0.00 Modify | 0.087802 | 0.087802 | 0.087802 | 0.0 | 0.44 Other | | 0.01002 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2959.00 ave 2959 max 2959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116662.0 ave 116662 max 116662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116662 Ave neighs/atom = 58.331000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.915172515758, Press = -0.9664654925114 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -8434.057 -8434.057 -8508.9256 -8508.9256 289.74909 289.74909 23731.661 23731.661 -1866.8089 -1866.8089 82000 -8437.5268 -8437.5268 -8507.4467 -8507.4467 270.59744 270.59744 23670.181 23670.181 2602.3106 2602.3106 Loop time of 19.5986 on 1 procs for 1000 steps with 2000 atoms Performance: 4.408 ns/day, 5.444 hours/ns, 51.024 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.483 | 19.483 | 19.483 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018728 | 0.018728 | 0.018728 | 0.0 | 0.10 Output | 2.78e-05 | 2.78e-05 | 2.78e-05 | 0.0 | 0.00 Modify | 0.087318 | 0.087318 | 0.087318 | 0.0 | 0.45 Other | | 0.009928 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2954.00 ave 2954 max 2954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116582.0 ave 116582 max 116582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116582 Ave neighs/atom = 58.291000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.926506180534, Press = -0.448019066351645 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -8437.5268 -8437.5268 -8507.4467 -8507.4467 270.59744 270.59744 23670.181 23670.181 2602.3106 2602.3106 83000 -8435.5099 -8435.5099 -8507.4377 -8507.4377 278.36819 278.36819 23712.598 23712.598 -405.07133 -405.07133 Loop time of 20.0896 on 1 procs for 1000 steps with 2000 atoms Performance: 4.301 ns/day, 5.580 hours/ns, 49.777 timesteps/s 99.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.972 | 19.972 | 19.972 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018893 | 0.018893 | 0.018893 | 0.0 | 0.09 Output | 7.03e-05 | 7.03e-05 | 7.03e-05 | 0.0 | 0.00 Modify | 0.088955 | 0.088955 | 0.088955 | 0.0 | 0.44 Other | | 0.01012 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2953.00 ave 2953 max 2953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116658.0 ave 116658 max 116658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116658 Ave neighs/atom = 58.329000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.951635644313, Press = 0.485288741601348 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -8435.5099 -8435.5099 -8507.4377 -8507.4377 278.36819 278.36819 23712.598 23712.598 -405.07133 -405.07133 84000 -8438.3534 -8438.3534 -8507.5643 -8507.5643 267.85332 267.85332 23722.087 23722.087 -1233.8758 -1233.8758 Loop time of 19.6072 on 1 procs for 1000 steps with 2000 atoms Performance: 4.407 ns/day, 5.446 hours/ns, 51.002 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.491 | 19.491 | 19.491 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018563 | 0.018563 | 0.018563 | 0.0 | 0.09 Output | 2.43e-05 | 2.43e-05 | 2.43e-05 | 0.0 | 0.00 Modify | 0.08736 | 0.08736 | 0.08736 | 0.0 | 0.45 Other | | 0.009946 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2950.00 ave 2950 max 2950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116616.0 ave 116616 max 116616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116616 Ave neighs/atom = 58.308000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.976577384886, Press = -0.792887089144228 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -8438.3534 -8438.3534 -8507.5643 -8507.5643 267.85332 267.85332 23722.087 23722.087 -1233.8758 -1233.8758 85000 -8434.2672 -8434.2672 -8504.8886 -8504.8886 273.31179 273.31179 23706.105 23706.105 509.81954 509.81954 Loop time of 19.8686 on 1 procs for 1000 steps with 2000 atoms Performance: 4.349 ns/day, 5.519 hours/ns, 50.331 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.752 | 19.752 | 19.752 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018652 | 0.018652 | 0.018652 | 0.0 | 0.09 Output | 2.45e-05 | 2.45e-05 | 2.45e-05 | 0.0 | 0.00 Modify | 0.087887 | 0.087887 | 0.087887 | 0.0 | 0.44 Other | | 0.01015 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2951.00 ave 2951 max 2951 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116634.0 ave 116634 max 116634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116634 Ave neighs/atom = 58.317000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.973937530018, Press = -0.420270649182823 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -8434.2672 -8434.2672 -8504.8886 -8504.8886 273.31179 273.31179 23706.105 23706.105 509.81954 509.81954 86000 -8436.2527 -8436.2527 -8506.5773 -8506.5773 272.16362 272.16362 23712.208 23712.208 -222.38372 -222.38372 Loop time of 19.6906 on 1 procs for 1000 steps with 2000 atoms Performance: 4.388 ns/day, 5.470 hours/ns, 50.786 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.574 | 19.574 | 19.574 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018835 | 0.018835 | 0.018835 | 0.0 | 0.10 Output | 2.54e-05 | 2.54e-05 | 2.54e-05 | 0.0 | 0.00 Modify | 0.087381 | 0.087381 | 0.087381 | 0.0 | 0.44 Other | | 0.01013 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2958.00 ave 2958 max 2958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116686.0 ave 116686 max 116686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116686 Ave neighs/atom = 58.343000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.990602708094, Press = -0.207714325115386 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -8436.2527 -8436.2527 -8506.5773 -8506.5773 272.16362 272.16362 23712.208 23712.208 -222.38372 -222.38372 87000 -8432.324 -8432.324 -8504.786 -8504.786 280.43566 280.43566 23722.776 23722.776 -630.89182 -630.89182 Loop time of 19.5123 on 1 procs for 1000 steps with 2000 atoms Performance: 4.428 ns/day, 5.420 hours/ns, 51.250 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.397 | 19.397 | 19.397 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018521 | 0.018521 | 0.018521 | 0.0 | 0.09 Output | 4.29e-05 | 4.29e-05 | 4.29e-05 | 0.0 | 0.00 Modify | 0.086843 | 0.086843 | 0.086843 | 0.0 | 0.45 Other | | 0.01008 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2956.00 ave 2956 max 2956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116630.0 ave 116630 max 116630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116630 Ave neighs/atom = 58.315000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.000881888249, Press = -0.499704039224518 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -8432.324 -8432.324 -8504.786 -8504.786 280.43566 280.43566 23722.776 23722.776 -630.89182 -630.89182 88000 -8436.3154 -8436.3154 -8507.6694 -8507.6694 276.14722 276.14722 23683.82 23683.82 1539.5773 1539.5773 Loop time of 19.8082 on 1 procs for 1000 steps with 2000 atoms Performance: 4.362 ns/day, 5.502 hours/ns, 50.484 timesteps/s 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.691 | 19.691 | 19.691 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018693 | 0.018693 | 0.018693 | 0.0 | 0.09 Output | 3.48e-05 | 3.48e-05 | 3.48e-05 | 0.0 | 0.00 Modify | 0.087923 | 0.087923 | 0.087923 | 0.0 | 0.44 Other | | 0.01011 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2959.00 ave 2959 max 2959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116688.0 ave 116688 max 116688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116688 Ave neighs/atom = 58.344000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.036071295238, Press = -0.523336964572486 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -8436.3154 -8436.3154 -8507.6694 -8507.6694 276.14722 276.14722 23683.82 23683.82 1539.5773 1539.5773 89000 -8435.0466 -8435.0466 -8506.1812 -8506.1812 275.29831 275.29831 23712.501 23712.501 -273.60252 -273.60252 Loop time of 19.8384 on 1 procs for 1000 steps with 2000 atoms Performance: 4.355 ns/day, 5.511 hours/ns, 50.407 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.722 | 19.722 | 19.722 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0188 | 0.0188 | 0.0188 | 0.0 | 0.09 Output | 3.48e-05 | 3.48e-05 | 3.48e-05 | 0.0 | 0.00 Modify | 0.087935 | 0.087935 | 0.087935 | 0.0 | 0.44 Other | | 0.01004 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2944.00 ave 2944 max 2944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116700.0 ave 116700 max 116700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116700 Ave neighs/atom = 58.350000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.032290580743, Press = 0.335772519535411 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -8435.0466 -8435.0466 -8506.1812 -8506.1812 275.29831 275.29831 23712.501 23712.501 -273.60252 -273.60252 90000 -8436.4625 -8436.4625 -8506.6587 -8506.6587 271.66645 271.66645 23736.181 23736.181 -2024.4241 -2024.4241 Loop time of 19.5733 on 1 procs for 1000 steps with 2000 atoms Performance: 4.414 ns/day, 5.437 hours/ns, 51.090 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.458 | 19.458 | 19.458 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018473 | 0.018473 | 0.018473 | 0.0 | 0.09 Output | 3.07e-05 | 3.07e-05 | 3.07e-05 | 0.0 | 0.00 Modify | 0.086613 | 0.086613 | 0.086613 | 0.0 | 0.44 Other | | 0.009929 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2947.00 ave 2947 max 2947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116644.0 ave 116644 max 116644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116644 Ave neighs/atom = 58.322000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.044532257842, Press = -0.88593077929115 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -8436.4625 -8436.4625 -8506.6587 -8506.6587 271.66645 271.66645 23736.181 23736.181 -2024.4241 -2024.4241 91000 -8433.3091 -8433.3091 -8505.9208 -8505.9208 281.01486 281.01486 23684.861 23684.861 1827.744 1827.744 Loop time of 19.3736 on 1 procs for 1000 steps with 2000 atoms Performance: 4.460 ns/day, 5.382 hours/ns, 51.617 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.258 | 19.258 | 19.258 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018496 | 0.018496 | 0.018496 | 0.0 | 0.10 Output | 3.1e-05 | 3.1e-05 | 3.1e-05 | 0.0 | 0.00 Modify | 0.086877 | 0.086877 | 0.086877 | 0.0 | 0.45 Other | | 0.00987 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2948.00 ave 2948 max 2948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116580.0 ave 116580 max 116580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116580 Ave neighs/atom = 58.290000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.046925244947, Press = -0.817539686509826 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -8433.3091 -8433.3091 -8505.9208 -8505.9208 281.01486 281.01486 23684.861 23684.861 1827.744 1827.744 92000 -8437.9601 -8437.9601 -8508.2807 -8508.2807 272.14817 272.14817 23696.085 23696.085 568.85696 568.85696 Loop time of 19.2712 on 1 procs for 1000 steps with 2000 atoms Performance: 4.483 ns/day, 5.353 hours/ns, 51.891 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.157 | 19.157 | 19.157 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018498 | 0.018498 | 0.018498 | 0.0 | 0.10 Output | 3.23e-05 | 3.23e-05 | 3.23e-05 | 0.0 | 0.00 Modify | 0.085825 | 0.085825 | 0.085825 | 0.0 | 0.45 Other | | 0.009754 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2960.00 ave 2960 max 2960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116708.0 ave 116708 max 116708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116708 Ave neighs/atom = 58.354000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.060328268607, Press = 0.468251821148574 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -8437.9601 -8437.9601 -8508.2807 -8508.2807 272.14817 272.14817 23696.085 23696.085 568.85696 568.85696 93000 -8434.4389 -8434.4389 -8504.4377 -8504.4377 270.9025 270.9025 23748.772 23748.772 -2427.8446 -2427.8446 Loop time of 19.6173 on 1 procs for 1000 steps with 2000 atoms Performance: 4.404 ns/day, 5.449 hours/ns, 50.975 timesteps/s 98.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.493 | 19.493 | 19.493 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018629 | 0.018629 | 0.018629 | 0.0 | 0.09 Output | 3.15e-05 | 3.15e-05 | 3.15e-05 | 0.0 | 0.00 Modify | 0.095599 | 0.095599 | 0.095599 | 0.0 | 0.49 Other | | 0.009961 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2962.00 ave 2962 max 2962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116680.0 ave 116680 max 116680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116680 Ave neighs/atom = 58.340000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.069539204018, Press = -0.541541051392384 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -8434.4389 -8434.4389 -8504.4377 -8504.4377 270.9025 270.9025 23748.772 23748.772 -2427.8446 -2427.8446 94000 -8436.8641 -8436.8641 -8508.8176 -8508.8176 278.46751 278.46751 23697.345 23697.345 508.66813 508.66813 Loop time of 19.4937 on 1 procs for 1000 steps with 2000 atoms Performance: 4.432 ns/day, 5.415 hours/ns, 51.299 timesteps/s 99.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.379 | 19.379 | 19.379 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018591 | 0.018591 | 0.018591 | 0.0 | 0.10 Output | 3.05e-05 | 3.05e-05 | 3.05e-05 | 0.0 | 0.00 Modify | 0.086278 | 0.086278 | 0.086278 | 0.0 | 0.44 Other | | 0.009889 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2965.00 ave 2965 max 2965 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116672.0 ave 116672 max 116672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116672 Ave neighs/atom = 58.336000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.082021961507, Press = -0.922138580402043 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -8436.8641 -8436.8641 -8508.8176 -8508.8176 278.46751 278.46751 23697.345 23697.345 508.66813 508.66813 95000 -8431.3625 -8431.3625 -8504.0476 -8504.0476 281.29879 281.29879 23706.519 23706.519 620.16191 620.16191 Loop time of 19.4949 on 1 procs for 1000 steps with 2000 atoms Performance: 4.432 ns/day, 5.415 hours/ns, 51.295 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.379 | 19.379 | 19.379 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01859 | 0.01859 | 0.01859 | 0.0 | 0.10 Output | 3.11e-05 | 3.11e-05 | 3.11e-05 | 0.0 | 0.00 Modify | 0.086796 | 0.086796 | 0.086796 | 0.0 | 0.45 Other | | 0.01003 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2951.00 ave 2951 max 2951 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116614.0 ave 116614 max 116614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116614 Ave neighs/atom = 58.307000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${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_T273.15.out" else "print 'not_converged' file output/vol_T273.15.out" print '${V}' file output/vol_T273.15.out 23708.0318796446 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0