# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 2.863645806908607*${_u_distance} variable latticeconst_converted equal 2.863645806908607*1 lattice bcc ${latticeconst_converted} lattice bcc 2.86364580690861 Lattice spacing in x,y,z = 2.8636458 2.8636458 2.8636458 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (28.636458 28.636458 28.636458) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000 seconds variable mass_converted equal 55.845*${_u_mass} variable mass_converted equal 55.845*1 kim_interactions Fe #=== BEGIN kim_interactions ================================== pair_style kim MEAM_LAMMPS_KoJimLee_2012_FeP__MO_179420363944_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 23483.2338195995 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23483.2338195995/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23483.2338195995/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 23483.2338195995/(1*1*${_u_distance}) variable V0_metal equal 23483.2338195995/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 23483.2338195995*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 23483.2338195995 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -8509.8399 -8509.8399 -8580.4194 -8580.4194 273.15 273.15 23483.234 23483.234 3210.2212 3210.2212 1000 -8436.3395 -8436.3395 -8504.0388 -8504.0388 262.00349 262.00349 23734.657 23734.657 -1570.3261 -1570.3261 Loop time of 77.8925 on 1 procs for 1000 steps with 2000 atoms Performance: 1.109 ns/day, 21.637 hours/ns, 12.838 timesteps/s 88.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.74 | 77.74 | 77.74 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035223 | 0.035223 | 0.035223 | 0.0 | 0.05 Output | 3.85e-05 | 3.85e-05 | 3.85e-05 | 0.0 | 0.00 Modify | 0.086004 | 0.086004 | 0.086004 | 0.0 | 0.11 Other | | 0.03113 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -8436.3395 -8436.3395 -8504.0388 -8504.0388 262.00349 262.00349 23734.657 23734.657 -1570.3261 -1570.3261 2000 -8436.5125 -8436.5125 -8505.6925 -8505.6925 267.73361 267.73361 23709.968 23709.968 -26.539256 -26.539256 Loop time of 82.1752 on 1 procs for 1000 steps with 2000 atoms Performance: 1.051 ns/day, 22.826 hours/ns, 12.169 timesteps/s 84.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.019 | 82.019 | 82.019 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026333 | 0.026333 | 0.026333 | 0.0 | 0.03 Output | 4.35e-05 | 4.35e-05 | 4.35e-05 | 0.0 | 0.00 Modify | 0.11881 | 0.11881 | 0.11881 | 0.0 | 0.14 Other | | 0.01132 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213060.0 ave 213060 max 213060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213060 Ave neighs/atom = 106.53000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -8436.5125 -8436.5125 -8505.6925 -8505.6925 267.73361 267.73361 23709.968 23709.968 -26.539256 -26.539256 3000 -8437.8435 -8437.8435 -8506.7126 -8506.7126 266.53082 266.53082 23700.482 23700.482 491.86441 491.86441 Loop time of 81.932 on 1 procs for 1000 steps with 2000 atoms Performance: 1.055 ns/day, 22.759 hours/ns, 12.205 timesteps/s 84.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.768 | 81.768 | 81.768 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026515 | 0.026515 | 0.026515 | 0.0 | 0.03 Output | 4.27e-05 | 4.27e-05 | 4.27e-05 | 0.0 | 0.00 Modify | 0.12599 | 0.12599 | 0.12599 | 0.0 | 0.15 Other | | 0.01125 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213732.0 ave 213732 max 213732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213732 Ave neighs/atom = 106.86600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -8437.8435 -8437.8435 -8506.7126 -8506.7126 266.53082 266.53082 23700.482 23700.482 491.86441 491.86441 4000 -8435.1225 -8435.1225 -8506.4717 -8506.4717 276.12887 276.12887 23721.226 23721.226 -764.61196 -764.61196 Loop time of 87.0871 on 1 procs for 1000 steps with 2000 atoms Performance: 0.992 ns/day, 24.191 hours/ns, 11.483 timesteps/s 80.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.902 | 86.902 | 86.902 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046548 | 0.046548 | 0.046548 | 0.0 | 0.05 Output | 3.65e-05 | 3.65e-05 | 3.65e-05 | 0.0 | 0.00 Modify | 0.12633 | 0.12633 | 0.12633 | 0.0 | 0.15 Other | | 0.01246 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213996.0 ave 213996 max 213996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213996 Ave neighs/atom = 106.99800 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -8435.1225 -8435.1225 -8506.4717 -8506.4717 276.12887 276.12887 23721.226 23721.226 -764.61196 -764.61196 5000 -8438.4524 -8438.4524 -8506.4627 -8506.4627 263.20685 263.20685 23687.762 23687.762 1310.6632 1310.6632 Loop time of 84.479 on 1 procs for 1000 steps with 2000 atoms Performance: 1.023 ns/day, 23.466 hours/ns, 11.837 timesteps/s 82.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.298 | 84.298 | 84.298 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046737 | 0.046737 | 0.046737 | 0.0 | 0.06 Output | 3.16e-05 | 3.16e-05 | 3.16e-05 | 0.0 | 0.00 Modify | 0.12286 | 0.12286 | 0.12286 | 0.0 | 0.15 Other | | 0.01123 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213880.0 ave 213880 max 213880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213880 Ave neighs/atom = 106.94000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.103011407276, Press = -535.059801633138 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -8438.4524 -8438.4524 -8506.4627 -8506.4627 263.20685 263.20685 23687.762 23687.762 1310.6632 1310.6632 6000 -8436.4876 -8436.4876 -8506.6798 -8506.6798 271.65091 271.65091 23718.704 23718.704 -759.70721 -759.70721 Loop time of 82.9726 on 1 procs for 1000 steps with 2000 atoms Performance: 1.041 ns/day, 23.048 hours/ns, 12.052 timesteps/s 83.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.814 | 82.814 | 82.814 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026459 | 0.026459 | 0.026459 | 0.0 | 0.03 Output | 2.98e-05 | 2.98e-05 | 2.98e-05 | 0.0 | 0.00 Modify | 0.12083 | 0.12083 | 0.12083 | 0.0 | 0.15 Other | | 0.01122 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214104.0 ave 214104 max 214104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214104 Ave neighs/atom = 107.05200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.66194682122, Press = 3.99184190200358 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -8436.4876 -8436.4876 -8506.6798 -8506.6798 271.65091 271.65091 23718.704 23718.704 -759.70721 -759.70721 7000 -8441.7438 -8441.7438 -8506.9729 -8506.9729 252.44331 252.44331 23732.222 23732.222 -1972.9693 -1972.9693 Loop time of 85.768 on 1 procs for 1000 steps with 2000 atoms Performance: 1.007 ns/day, 23.824 hours/ns, 11.659 timesteps/s 80.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.629 | 85.629 | 85.629 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026634 | 0.026634 | 0.026634 | 0.0 | 0.03 Output | 3.09e-05 | 3.09e-05 | 3.09e-05 | 0.0 | 0.00 Modify | 0.10158 | 0.10158 | 0.10158 | 0.0 | 0.12 Other | | 0.01117 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213624.0 ave 213624 max 213624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213624 Ave neighs/atom = 106.81200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.433350851358, Press = -37.5412002210717 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -8441.7438 -8441.7438 -8506.9729 -8506.9729 252.44331 252.44331 23732.222 23732.222 -1972.9693 -1972.9693 8000 -8435.4438 -8435.4438 -8507.1041 -8507.1041 277.33288 277.33288 23667.509 23667.509 3101.1391 3101.1391 Loop time of 83.678 on 1 procs for 1000 steps with 2000 atoms Performance: 1.033 ns/day, 23.244 hours/ns, 11.951 timesteps/s 83.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.52 | 83.52 | 83.52 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026537 | 0.026537 | 0.026537 | 0.0 | 0.03 Output | 4.26e-05 | 4.26e-05 | 4.26e-05 | 0.0 | 0.00 Modify | 0.090604 | 0.090604 | 0.090604 | 0.0 | 0.11 Other | | 0.04117 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213544.0 ave 213544 max 213544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213544 Ave neighs/atom = 106.77200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.157323121979, Press = -21.1438032995278 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -8435.4438 -8435.4438 -8507.1041 -8507.1041 277.33288 277.33288 23667.509 23667.509 3101.1391 3101.1391 9000 -8438.2874 -8438.2874 -8508.3704 -8508.3704 271.22878 271.22878 23706.06 23706.06 -41.593457 -41.593457 Loop time of 84.3637 on 1 procs for 1000 steps with 2000 atoms Performance: 1.024 ns/day, 23.434 hours/ns, 11.853 timesteps/s 82.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.215 | 84.215 | 84.215 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046672 | 0.046672 | 0.046672 | 0.0 | 0.06 Output | 3.1e-05 | 3.1e-05 | 3.1e-05 | 0.0 | 0.00 Modify | 0.090884 | 0.090884 | 0.090884 | 0.0 | 0.11 Other | | 0.01111 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214810.0 ave 214810 max 214810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214810 Ave neighs/atom = 107.40500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 271.928212663975, Press = 6.11438663268555 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -8438.2874 -8438.2874 -8508.3704 -8508.3704 271.22878 271.22878 23706.06 23706.06 -41.593457 -41.593457 10000 -8434.7075 -8434.7075 -8505.9178 -8505.9178 275.59121 275.59121 23728.952 23728.952 -1203.3223 -1203.3223 Loop time of 84.6256 on 1 procs for 1000 steps with 2000 atoms Performance: 1.021 ns/day, 23.507 hours/ns, 11.817 timesteps/s 82.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.493 | 84.493 | 84.493 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026694 | 0.026694 | 0.026694 | 0.0 | 0.03 Output | 3.15e-05 | 3.15e-05 | 3.15e-05 | 0.0 | 0.00 Modify | 0.09454 | 0.09454 | 0.09454 | 0.0 | 0.11 Other | | 0.01104 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214372.0 ave 214372 max 214372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214372 Ave neighs/atom = 107.18600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.132942928524, Press = -11.5978939672279 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -8434.7075 -8434.7075 -8505.9178 -8505.9178 275.59121 275.59121 23728.952 23728.952 -1203.3223 -1203.3223 11000 -8436.8129 -8436.8129 -8508.4531 -8508.4531 277.25499 277.25499 23686.406 23686.406 1384.4148 1384.4148 Loop time of 85.9033 on 1 procs for 1000 steps with 2000 atoms Performance: 1.006 ns/day, 23.862 hours/ns, 11.641 timesteps/s 81.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.773 | 85.773 | 85.773 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027042 | 0.027042 | 0.027042 | 0.0 | 0.03 Output | 3.69e-05 | 3.69e-05 | 3.69e-05 | 0.0 | 0.00 Modify | 0.091702 | 0.091702 | 0.091702 | 0.0 | 0.11 Other | | 0.01113 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213678.0 ave 213678 max 213678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213678 Ave neighs/atom = 106.83900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.356376686463, Press = -8.46262841369277 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -8436.8129 -8436.8129 -8508.4531 -8508.4531 277.25499 277.25499 23686.406 23686.406 1384.4148 1384.4148 12000 -8437.3674 -8437.3674 -8507.0608 -8507.0608 269.72072 269.72072 23701.657 23701.657 525.63388 525.63388 Loop time of 83.4592 on 1 procs for 1000 steps with 2000 atoms Performance: 1.035 ns/day, 23.183 hours/ns, 11.982 timesteps/s 83.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.311 | 83.311 | 83.311 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026452 | 0.026452 | 0.026452 | 0.0 | 0.03 Output | 3.01e-05 | 3.01e-05 | 3.01e-05 | 0.0 | 0.00 Modify | 0.090774 | 0.090774 | 0.090774 | 0.0 | 0.11 Other | | 0.03101 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214446.0 ave 214446 max 214446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214446 Ave neighs/atom = 107.22300 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.528851701501, Press = 2.42323613516692 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -8437.3674 -8437.3674 -8507.0608 -8507.0608 269.72072 269.72072 23701.657 23701.657 525.63388 525.63388 13000 -8436.3044 -8436.3044 -8505.9659 -8505.9659 269.59711 269.59711 23760.448 23760.448 -3477.2099 -3477.2099 Loop time of 81.4892 on 1 procs for 1000 steps with 2000 atoms Performance: 1.060 ns/day, 22.636 hours/ns, 12.272 timesteps/s 85.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.341 | 81.341 | 81.341 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026593 | 0.026593 | 0.026593 | 0.0 | 0.03 Output | 3.16e-05 | 3.16e-05 | 3.16e-05 | 0.0 | 0.00 Modify | 0.11071 | 0.11071 | 0.11071 | 0.0 | 0.14 Other | | 0.01115 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214172.0 ave 214172 max 214172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214172 Ave neighs/atom = 107.08600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.508643064848, Press = -8.56209832452036 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -8436.3044 -8436.3044 -8505.9659 -8505.9659 269.59711 269.59711 23760.448 23760.448 -3477.2099 -3477.2099 14000 -8434.2038 -8434.2038 -8507.6394 -8507.6394 284.20314 284.20314 23676.575 23676.575 2320.3615 2320.3615 Loop time of 82.6457 on 1 procs for 1000 steps with 2000 atoms Performance: 1.045 ns/day, 22.957 hours/ns, 12.100 timesteps/s 84.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.437 | 82.437 | 82.437 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05649 | 0.05649 | 0.05649 | 0.0 | 0.07 Output | 2.41e-05 | 2.41e-05 | 2.41e-05 | 0.0 | 0.00 Modify | 0.14084 | 0.14084 | 0.14084 | 0.0 | 0.17 Other | | 0.01119 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213246.0 ave 213246 max 213246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213246 Ave neighs/atom = 106.62300 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.557424318441, Press = -8.94618966388861 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -8434.2038 -8434.2038 -8507.6394 -8507.6394 284.20314 284.20314 23676.575 23676.575 2320.3615 2320.3615 15000 -8438.076 -8438.076 -8508.7352 -8508.7352 273.45836 273.45836 23701.524 23701.524 210.5649 210.5649 Loop time of 82.5161 on 1 procs for 1000 steps with 2000 atoms Performance: 1.047 ns/day, 22.921 hours/ns, 12.119 timesteps/s 83.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.304 | 82.304 | 82.304 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071344 | 0.071344 | 0.071344 | 0.0 | 0.09 Output | 3.14e-05 | 3.14e-05 | 3.14e-05 | 0.0 | 0.00 Modify | 0.12991 | 0.12991 | 0.12991 | 0.0 | 0.16 Other | | 0.01108 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214246.0 ave 214246 max 214246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214246 Ave neighs/atom = 107.12300 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.677577850959, Press = 0.189540380662278 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -8438.076 -8438.076 -8508.7352 -8508.7352 273.45836 273.45836 23701.524 23701.524 210.5649 210.5649 16000 -8436.7116 -8436.7116 -8505.4519 -8505.4519 266.03209 266.03209 23718.052 23718.052 -383.0844 -383.0844 Loop time of 82.6837 on 1 procs for 1000 steps with 2000 atoms Performance: 1.045 ns/day, 22.968 hours/ns, 12.094 timesteps/s 84.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.543 | 82.543 | 82.543 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027646 | 0.027646 | 0.027646 | 0.0 | 0.03 Output | 2.83e-05 | 2.83e-05 | 2.83e-05 | 0.0 | 0.00 Modify | 0.10161 | 0.10161 | 0.10161 | 0.0 | 0.12 Other | | 0.01106 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214026.0 ave 214026 max 214026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214026 Ave neighs/atom = 107.01300 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.790764835635, Press = -2.13238340377958 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -8436.7116 -8436.7116 -8505.4519 -8505.4519 266.03209 266.03209 23718.052 23718.052 -383.0844 -383.0844 17000 -8437.0714 -8437.0714 -8506.6725 -8506.6725 269.36323 269.36323 23699.815 23699.815 783.08319 783.08319 Loop time of 85.0274 on 1 procs for 1000 steps with 2000 atoms Performance: 1.016 ns/day, 23.619 hours/ns, 11.761 timesteps/s 81.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.879 | 84.879 | 84.879 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026444 | 0.026444 | 0.026444 | 0.0 | 0.03 Output | 4.58e-05 | 4.58e-05 | 4.58e-05 | 0.0 | 0.00 Modify | 0.11104 | 0.11104 | 0.11104 | 0.0 | 0.13 Other | | 0.01135 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213566.0 ave 213566 max 213566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213566 Ave neighs/atom = 106.78300 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.934429381936, Press = -3.8659117436159 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -8437.0714 -8437.0714 -8506.6725 -8506.6725 269.36323 269.36323 23699.815 23699.815 783.08319 783.08319 18000 -8435.8895 -8435.8895 -8507.7247 -8507.7247 278.00967 278.00967 23694.786 23694.786 1012.8796 1012.8796 Loop time of 85.6772 on 1 procs for 1000 steps with 2000 atoms Performance: 1.008 ns/day, 23.799 hours/ns, 11.672 timesteps/s 81.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.527 | 85.527 | 85.527 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02655 | 0.02655 | 0.02655 | 0.0 | 0.03 Output | 3.39e-05 | 3.39e-05 | 3.39e-05 | 0.0 | 0.00 Modify | 0.11231 | 0.11231 | 0.11231 | 0.0 | 0.13 Other | | 0.01116 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214314.0 ave 214314 max 214314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214314 Ave neighs/atom = 107.15700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.940829226148, Press = -0.45405501454062 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -8435.8895 -8435.8895 -8507.7247 -8507.7247 278.00967 278.00967 23694.786 23694.786 1012.8796 1012.8796 19000 -8439.4627 -8439.4627 -8508.6592 -8508.6592 267.79747 267.79747 23736.297 23736.297 -2198.7097 -2198.7097 Loop time of 89.0288 on 1 procs for 1000 steps with 2000 atoms Performance: 0.970 ns/day, 24.730 hours/ns, 11.232 timesteps/s 78.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.87 | 88.87 | 88.87 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03655 | 0.03655 | 0.03655 | 0.0 | 0.04 Output | 4.37e-05 | 4.37e-05 | 4.37e-05 | 0.0 | 0.00 Modify | 0.11108 | 0.11108 | 0.11108 | 0.0 | 0.12 Other | | 0.01104 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214446.0 ave 214446 max 214446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214446 Ave neighs/atom = 107.22300 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.835081186987, Press = -0.854278627877736 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -8439.4627 -8439.4627 -8508.6592 -8508.6592 267.79747 267.79747 23736.297 23736.297 -2198.7097 -2198.7097 20000 -8435.4191 -8435.4191 -8504.7611 -8504.7611 268.3606 268.3606 23708.225 23708.225 324.47358 324.47358 Loop time of 85.1519 on 1 procs for 1000 steps with 2000 atoms Performance: 1.015 ns/day, 23.653 hours/ns, 11.744 timesteps/s 81.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.98 | 84.98 | 84.98 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026507 | 0.026507 | 0.026507 | 0.0 | 0.03 Output | 3.47e-05 | 3.47e-05 | 3.47e-05 | 0.0 | 0.00 Modify | 0.13454 | 0.13454 | 0.13454 | 0.0 | 0.16 Other | | 0.01125 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213676.0 ave 213676 max 213676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213676 Ave neighs/atom = 106.83800 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.748531204855, Press = -7.20578325897149 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -8435.4191 -8435.4191 -8504.7611 -8504.7611 268.3606 268.3606 23708.225 23708.225 324.47358 324.47358 21000 -8438.065 -8438.065 -8509.6354 -8509.6354 276.98501 276.98501 23677.155 23677.155 1831.9156 1831.9156 Loop time of 83.2117 on 1 procs for 1000 steps with 2000 atoms Performance: 1.038 ns/day, 23.114 hours/ns, 12.018 timesteps/s 83.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.083 | 83.083 | 83.083 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026631 | 0.026631 | 0.026631 | 0.0 | 0.03 Output | 6.43e-05 | 6.43e-05 | 6.43e-05 | 0.0 | 0.00 Modify | 0.090774 | 0.090774 | 0.090774 | 0.0 | 0.11 Other | | 0.01119 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213566.0 ave 213566 max 213566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213566 Ave neighs/atom = 106.78300 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.675251384245, Press = -0.836874201516797 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -8438.065 -8438.065 -8509.6354 -8509.6354 276.98501 276.98501 23677.155 23677.155 1831.9156 1831.9156 22000 -8437.4484 -8437.4484 -8507.9548 -8507.9548 272.86701 272.86701 23724.572 23724.572 -1362.6618 -1362.6618 Loop time of 84.3506 on 1 procs for 1000 steps with 2000 atoms Performance: 1.024 ns/day, 23.431 hours/ns, 11.855 timesteps/s 82.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.161 | 84.161 | 84.161 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048034 | 0.048034 | 0.048034 | 0.0 | 0.06 Output | 2.55e-05 | 2.55e-05 | 2.55e-05 | 0.0 | 0.00 Modify | 0.13077 | 0.13077 | 0.13077 | 0.0 | 0.16 Other | | 0.01105 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214552.0 ave 214552 max 214552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214552 Ave neighs/atom = 107.27600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.736368207861, Press = -0.862302520552019 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -8437.4484 -8437.4484 -8507.9548 -8507.9548 272.86701 272.86701 23724.572 23724.572 -1362.6618 -1362.6618 23000 -8436.2193 -8436.2193 -8507.0967 -8507.0967 274.30303 274.30303 23714.337 23714.337 -413.61042 -413.61042 Loop time of 83.2335 on 1 procs for 1000 steps with 2000 atoms Performance: 1.038 ns/day, 23.120 hours/ns, 12.014 timesteps/s 83.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.064 | 83.064 | 83.064 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026888 | 0.026888 | 0.026888 | 0.0 | 0.03 Output | 2.97e-05 | 2.97e-05 | 2.97e-05 | 0.0 | 0.00 Modify | 0.13122 | 0.13122 | 0.13122 | 0.0 | 0.16 Other | | 0.01116 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213830.0 ave 213830 max 213830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213830 Ave neighs/atom = 106.91500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.659669866742, Press = -3.23578860714483 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -8436.2193 -8436.2193 -8507.0967 -8507.0967 274.30303 274.30303 23714.337 23714.337 -413.61042 -413.61042 24000 -8438.721 -8438.721 -8508.8034 -8508.8034 271.2263 271.2263 23692.285 23692.285 812.71741 812.71741 Loop time of 84.2178 on 1 procs for 1000 steps with 2000 atoms Performance: 1.026 ns/day, 23.394 hours/ns, 11.874 timesteps/s 82.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.089 | 84.089 | 84.089 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026699 | 0.026699 | 0.026699 | 0.0 | 0.03 Output | 3.15e-05 | 3.15e-05 | 3.15e-05 | 0.0 | 0.00 Modify | 0.090882 | 0.090882 | 0.090882 | 0.0 | 0.11 Other | | 0.01109 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213922.0 ave 213922 max 213922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213922 Ave neighs/atom = 106.96100 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.66637549774, Press = -1.16119194516865 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -8438.721 -8438.721 -8508.8034 -8508.8034 271.2263 271.2263 23692.285 23692.285 812.71741 812.71741 25000 -8435.043 -8435.043 -8506.6917 -8506.6917 277.28821 277.28821 23726.892 23726.892 -1135.0194 -1135.0194 Loop time of 87.0894 on 1 procs for 1000 steps with 2000 atoms Performance: 0.992 ns/day, 24.192 hours/ns, 11.482 timesteps/s 79.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.9 | 86.9 | 86.9 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026902 | 0.026902 | 0.026902 | 0.0 | 0.03 Output | 3.16e-05 | 3.16e-05 | 3.16e-05 | 0.0 | 0.00 Modify | 0.15113 | 0.15113 | 0.15113 | 0.0 | 0.17 Other | | 0.01123 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214244.0 ave 214244 max 214244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214244 Ave neighs/atom = 107.12200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.782114251465, Press = -2.31843210051622 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -8435.043 -8435.043 -8506.6917 -8506.6917 277.28821 277.28821 23726.892 23726.892 -1135.0194 -1135.0194 26000 -8437.0767 -8437.0767 -8506.1273 -8506.1273 267.2329 267.2329 23663.869 23663.869 3238.2453 3238.2453 Loop time of 83.7454 on 1 procs for 1000 steps with 2000 atoms Performance: 1.032 ns/day, 23.263 hours/ns, 11.941 timesteps/s 82.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.591 | 83.591 | 83.591 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046619 | 0.046619 | 0.046619 | 0.0 | 0.06 Output | 3.1e-05 | 3.1e-05 | 3.1e-05 | 0.0 | 0.00 Modify | 0.096535 | 0.096535 | 0.096535 | 0.0 | 0.12 Other | | 0.01126 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213772.0 ave 213772 max 213772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213772 Ave neighs/atom = 106.88600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.774298891301, Press = -5.03626194530573 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -8437.0767 -8437.0767 -8506.1273 -8506.1273 267.2329 267.2329 23663.869 23663.869 3238.2453 3238.2453 27000 -8438.0874 -8438.0874 -8507.4417 -8507.4417 268.40835 268.40835 23688.83 23688.83 1358.0836 1358.0836 Loop time of 86.2161 on 1 procs for 1000 steps with 2000 atoms Performance: 1.002 ns/day, 23.949 hours/ns, 11.599 timesteps/s 80.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.085 | 86.085 | 86.085 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027747 | 0.027747 | 0.027747 | 0.0 | 0.03 Output | 3.24e-05 | 3.24e-05 | 3.24e-05 | 0.0 | 0.00 Modify | 0.091886 | 0.091886 | 0.091886 | 0.0 | 0.11 Other | | 0.01136 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214626.0 ave 214626 max 214626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214626 Ave neighs/atom = 107.31300 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.77285175693, Press = 1.80134582492049 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -8438.0874 -8438.0874 -8507.4417 -8507.4417 268.40835 268.40835 23688.83 23688.83 1358.0836 1358.0836 28000 -8434.9534 -8434.9534 -8508.1988 -8508.1988 283.4673 283.4673 23743.38 23743.38 -2495.0205 -2495.0205 Loop time of 86.5306 on 1 procs for 1000 steps with 2000 atoms Performance: 0.998 ns/day, 24.036 hours/ns, 11.557 timesteps/s 80.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.382 | 86.382 | 86.382 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026398 | 0.026398 | 0.026398 | 0.0 | 0.03 Output | 3.21e-05 | 3.21e-05 | 3.21e-05 | 0.0 | 0.00 Modify | 0.1109 | 0.1109 | 0.1109 | 0.0 | 0.13 Other | | 0.01106 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214494.0 ave 214494 max 214494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214494 Ave neighs/atom = 107.24700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.67912394064, Press = -1.96870244645227 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -8434.9534 -8434.9534 -8508.1988 -8508.1988 283.4673 283.4673 23743.38 23743.38 -2495.0205 -2495.0205 29000 -8439.3059 -8439.3059 -8507.3423 -8507.3423 263.30793 263.30793 23679.265 23679.265 2030.0234 2030.0234 Loop time of 89.125 on 1 procs for 1000 steps with 2000 atoms Performance: 0.969 ns/day, 24.757 hours/ns, 11.220 timesteps/s 78.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.99 | 88.99 | 88.99 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02914 | 0.02914 | 0.02914 | 0.0 | 0.03 Output | 3.73e-05 | 3.73e-05 | 3.73e-05 | 0.0 | 0.00 Modify | 0.095134 | 0.095134 | 0.095134 | 0.0 | 0.11 Other | | 0.01102 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213898.0 ave 213898 max 213898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213898 Ave neighs/atom = 106.94900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.664529894317, Press = -1.99245517055246 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -8439.3059 -8439.3059 -8507.3423 -8507.3423 263.30793 263.30793 23679.265 23679.265 2030.0234 2030.0234 30000 -8437.8847 -8437.8847 -8507.5783 -8507.5783 269.72129 269.72129 23705.261 23705.261 163.18552 163.18552 Loop time of 86.6433 on 1 procs for 1000 steps with 2000 atoms Performance: 0.997 ns/day, 24.068 hours/ns, 11.542 timesteps/s 80.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.5 | 86.5 | 86.5 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026909 | 0.026909 | 0.026909 | 0.0 | 0.03 Output | 3.1e-05 | 3.1e-05 | 3.1e-05 | 0.0 | 0.00 Modify | 0.1049 | 0.1049 | 0.1049 | 0.0 | 0.12 Other | | 0.01149 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214472.0 ave 214472 max 214472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214472 Ave neighs/atom = 107.23600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.671543939375, Press = 0.0827460523892205 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -8437.8847 -8437.8847 -8507.5783 -8507.5783 269.72129 269.72129 23705.261 23705.261 163.18552 163.18552 31000 -8434.3132 -8434.3132 -8506.0664 -8506.0664 277.69214 277.69214 23730.889 23730.889 -1364.4598 -1364.4598 Loop time of 85.1451 on 1 procs for 1000 steps with 2000 atoms Performance: 1.015 ns/day, 23.651 hours/ns, 11.745 timesteps/s 81.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.996 | 84.996 | 84.996 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02655 | 0.02655 | 0.02655 | 0.0 | 0.03 Output | 3.08e-05 | 3.08e-05 | 3.08e-05 | 0.0 | 0.00 Modify | 0.11095 | 0.11095 | 0.11095 | 0.0 | 0.13 Other | | 0.01114 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214068.0 ave 214068 max 214068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214068 Ave neighs/atom = 107.03400 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.754806069279, Press = -1.92008904975924 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -8434.3132 -8434.3132 -8506.0664 -8506.0664 277.69214 277.69214 23730.889 23730.889 -1364.4598 -1364.4598 32000 -8437.7858 -8437.7858 -8507.4251 -8507.4251 269.51108 269.51108 23678.252 23678.252 2129.768 2129.768 Loop time of 83.8143 on 1 procs for 1000 steps with 2000 atoms Performance: 1.031 ns/day, 23.282 hours/ns, 11.931 timesteps/s 82.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.631 | 83.631 | 83.631 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050793 | 0.050793 | 0.050793 | 0.0 | 0.06 Output | 2.98e-05 | 2.98e-05 | 2.98e-05 | 0.0 | 0.00 Modify | 0.12112 | 0.12112 | 0.12112 | 0.0 | 0.14 Other | | 0.01128 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213806.0 ave 213806 max 213806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213806 Ave neighs/atom = 106.90300 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.831844521502, Press = -3.16031803104534 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -8437.7858 -8437.7858 -8507.4251 -8507.4251 269.51108 269.51108 23678.252 23678.252 2129.768 2129.768 33000 -8436.1955 -8436.1955 -8504.8521 -8504.8521 265.70818 265.70818 23680.318 23680.318 2277.3598 2277.3598 Loop time of 82.8695 on 1 procs for 1000 steps with 2000 atoms Performance: 1.043 ns/day, 23.019 hours/ns, 12.067 timesteps/s 84.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.721 | 82.721 | 82.721 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02662 | 0.02662 | 0.02662 | 0.0 | 0.03 Output | 2.89e-05 | 2.89e-05 | 2.89e-05 | 0.0 | 0.00 Modify | 0.11085 | 0.11085 | 0.11085 | 0.0 | 0.13 Other | | 0.01117 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214676.0 ave 214676 max 214676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214676 Ave neighs/atom = 107.33800 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.881657893159, Press = 2.32313042870217 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -8436.1955 -8436.1955 -8504.8521 -8504.8521 265.70818 265.70818 23680.318 23680.318 2277.3598 2277.3598 34000 -8436.5384 -8436.5384 -8506.4058 -8506.4058 270.39434 270.39434 23739.857 23739.857 -2267.6601 -2267.6601 Loop time of 84.0453 on 1 procs for 1000 steps with 2000 atoms Performance: 1.028 ns/day, 23.346 hours/ns, 11.898 timesteps/s 82.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.882 | 83.882 | 83.882 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046582 | 0.046582 | 0.046582 | 0.0 | 0.06 Output | 3.09e-05 | 3.09e-05 | 3.09e-05 | 0.0 | 0.00 Modify | 0.10585 | 0.10585 | 0.10585 | 0.0 | 0.13 Other | | 0.01105 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214188.0 ave 214188 max 214188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214188 Ave neighs/atom = 107.09400 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.919808693372, Press = -1.07359113969 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -8436.5384 -8436.5384 -8506.4058 -8506.4058 270.39434 270.39434 23739.857 23739.857 -2267.6601 -2267.6601 35000 -8437.6019 -8437.6019 -8508.0749 -8508.0749 272.73745 272.73745 23697.587 23697.587 514.16372 514.16372 Loop time of 85.2359 on 1 procs for 1000 steps with 2000 atoms Performance: 1.014 ns/day, 23.677 hours/ns, 11.732 timesteps/s 81.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.072 | 85.072 | 85.072 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062027 | 0.062027 | 0.062027 | 0.0 | 0.07 Output | 3.13e-05 | 3.13e-05 | 3.13e-05 | 0.0 | 0.00 Modify | 0.09104 | 0.09104 | 0.09104 | 0.0 | 0.11 Other | | 0.01128 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213212.0 ave 213212 max 213212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213212 Ave neighs/atom = 106.60600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.905263822695, Press = -2.11778586937939 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -8437.6019 -8437.6019 -8508.0749 -8508.0749 272.73745 272.73745 23697.587 23697.587 514.16372 514.16372 36000 -8435.5047 -8435.5047 -8507.2022 -8507.2022 277.4767 277.4767 23710.227 23710.227 -109.64485 -109.64485 Loop time of 85.7336 on 1 procs for 1000 steps with 2000 atoms Performance: 1.008 ns/day, 23.815 hours/ns, 11.664 timesteps/s 81.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.584 | 85.584 | 85.584 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027285 | 0.027285 | 0.027285 | 0.0 | 0.03 Output | 3.08e-05 | 3.08e-05 | 3.08e-05 | 0.0 | 0.00 Modify | 0.11101 | 0.11101 | 0.11101 | 0.0 | 0.13 Other | | 0.01109 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214142.0 ave 214142 max 214142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214142 Ave neighs/atom = 107.07100 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.986120305268, Press = -0.246834118832504 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -8435.5047 -8435.5047 -8507.2022 -8507.2022 277.4767 277.4767 23710.227 23710.227 -109.64485 -109.64485 37000 -8435.0692 -8435.0692 -8505.9372 -8505.9372 274.26647 274.26647 23725.095 23725.095 -904.09298 -904.09298 Loop time of 77.5595 on 1 procs for 1000 steps with 2000 atoms Performance: 1.114 ns/day, 21.544 hours/ns, 12.893 timesteps/s 89.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.43 | 77.43 | 77.43 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02675 | 0.02675 | 0.02675 | 0.0 | 0.03 Output | 3.04e-05 | 3.04e-05 | 3.04e-05 | 0.0 | 0.00 Modify | 0.091 | 0.091 | 0.091 | 0.0 | 0.12 Other | | 0.01136 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213984.0 ave 213984 max 213984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213984 Ave neighs/atom = 106.99200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.987616299193, Press = -1.44002038744114 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -8435.0692 -8435.0692 -8505.9372 -8505.9372 274.26647 274.26647 23725.095 23725.095 -904.09298 -904.09298 38000 -8437.264 -8437.264 -8506.5924 -8506.5924 268.30821 268.30821 23693.879 23693.879 1105.426 1105.426 Loop time of 79.9563 on 1 procs for 1000 steps with 2000 atoms Performance: 1.081 ns/day, 22.210 hours/ns, 12.507 timesteps/s 87.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.786 | 79.786 | 79.786 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026761 | 0.026761 | 0.026761 | 0.0 | 0.03 Output | 2.76e-05 | 2.76e-05 | 2.76e-05 | 0.0 | 0.00 Modify | 0.13209 | 0.13209 | 0.13209 | 0.0 | 0.17 Other | | 0.01114 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213894.0 ave 213894 max 213894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213894 Ave neighs/atom = 106.94700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.971676993087, Press = -1.78362276215642 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -8437.264 -8437.264 -8506.5924 -8506.5924 268.30821 268.30821 23693.879 23693.879 1105.426 1105.426 39000 -8438.7076 -8438.7076 -8507.39 -8507.39 265.80792 265.80792 23695.248 23695.248 778.43934 778.43934 Loop time of 75.2484 on 1 procs for 1000 steps with 2000 atoms Performance: 1.148 ns/day, 20.902 hours/ns, 13.289 timesteps/s 92.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.12 | 75.12 | 75.12 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026611 | 0.026611 | 0.026611 | 0.0 | 0.04 Output | 3.17e-05 | 3.17e-05 | 3.17e-05 | 0.0 | 0.00 Modify | 0.090872 | 0.090872 | 0.090872 | 0.0 | 0.12 Other | | 0.01116 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214282.0 ave 214282 max 214282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214282 Ave neighs/atom = 107.14100 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.899759790266, Press = 0.587209089878917 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -8438.7076 -8438.7076 -8507.39 -8507.39 265.80792 265.80792 23695.248 23695.248 778.43934 778.43934 40000 -8434.3967 -8434.3967 -8504.154 -8504.154 269.96812 269.96812 23749.669 23749.669 -2445.2947 -2445.2947 Loop time of 76.3187 on 1 procs for 1000 steps with 2000 atoms Performance: 1.132 ns/day, 21.200 hours/ns, 13.103 timesteps/s 91.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.175 | 76.175 | 76.175 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041968 | 0.041968 | 0.041968 | 0.0 | 0.05 Output | 3.19e-05 | 3.19e-05 | 3.19e-05 | 0.0 | 0.00 Modify | 0.090522 | 0.090522 | 0.090522 | 0.0 | 0.12 Other | | 0.01114 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214118.0 ave 214118 max 214118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214118 Ave neighs/atom = 107.05900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.901305892864, Press = -1.35118617827812 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -8434.3967 -8434.3967 -8504.154 -8504.154 269.96812 269.96812 23749.669 23749.669 -2445.2947 -2445.2947 41000 -8438.4814 -8438.4814 -8509.8019 -8509.8019 276.0178 276.0178 23674.775 23674.775 1883.458 1883.458 Loop time of 77.161 on 1 procs for 1000 steps with 2000 atoms Performance: 1.120 ns/day, 21.434 hours/ns, 12.960 timesteps/s 90.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.023 | 77.023 | 77.023 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02646 | 0.02646 | 0.02646 | 0.0 | 0.03 Output | 2.98e-05 | 2.98e-05 | 2.98e-05 | 0.0 | 0.00 Modify | 0.090483 | 0.090483 | 0.090483 | 0.0 | 0.12 Other | | 0.02117 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213410.0 ave 213410 max 213410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213410 Ave neighs/atom = 106.70500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.957093957489, Press = -2.53336248947298 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -8438.4814 -8438.4814 -8509.8019 -8509.8019 276.0178 276.0178 23674.775 23674.775 1883.458 1883.458 42000 -8436.3984 -8436.3984 -8507.4671 -8507.4671 275.04331 275.04331 23695.42 23695.42 853.14325 853.14325 Loop time of 79.7027 on 1 procs for 1000 steps with 2000 atoms Performance: 1.084 ns/day, 22.140 hours/ns, 12.547 timesteps/s 87.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.546 | 79.546 | 79.546 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026505 | 0.026505 | 0.026505 | 0.0 | 0.03 Output | 2.17e-05 | 2.17e-05 | 2.17e-05 | 0.0 | 0.00 Modify | 0.11853 | 0.11853 | 0.11853 | 0.0 | 0.15 Other | | 0.01118 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214632.0 ave 214632 max 214632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214632 Ave neighs/atom = 107.31600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.95133559571, Press = 0.362638531765685 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -8436.3984 -8436.3984 -8507.4671 -8507.4671 275.04331 275.04331 23695.42 23695.42 853.14325 853.14325 43000 -8436.7516 -8436.7516 -8505.3301 -8505.3301 265.40593 265.40593 23726.07 23726.07 -1041.363 -1041.363 Loop time of 76.1774 on 1 procs for 1000 steps with 2000 atoms Performance: 1.134 ns/day, 21.160 hours/ns, 13.127 timesteps/s 91.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.029 | 76.029 | 76.029 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046435 | 0.046435 | 0.046435 | 0.0 | 0.06 Output | 3.17e-05 | 3.17e-05 | 3.17e-05 | 0.0 | 0.00 Modify | 0.090678 | 0.090678 | 0.090678 | 0.0 | 0.12 Other | | 0.01112 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214208.0 ave 214208 max 214208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214208 Ave neighs/atom = 107.10400 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.895768870893, Press = -0.86489958738802 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -8436.7516 -8436.7516 -8505.3301 -8505.3301 265.40593 265.40593 23726.07 23726.07 -1041.363 -1041.363 44000 -8435.5651 -8435.5651 -8506.932 -8506.932 276.19733 276.19733 23706.295 23706.295 253.32186 253.32186 Loop time of 78.4047 on 1 procs for 1000 steps with 2000 atoms Performance: 1.102 ns/day, 21.779 hours/ns, 12.754 timesteps/s 88.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.236 | 78.236 | 78.236 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026544 | 0.026544 | 0.026544 | 0.0 | 0.03 Output | 5.95e-05 | 5.95e-05 | 5.95e-05 | 0.0 | 0.00 Modify | 0.13124 | 0.13124 | 0.13124 | 0.0 | 0.17 Other | | 0.01118 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213600.0 ave 213600 max 213600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213600 Ave neighs/atom = 106.80000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.861117891848, Press = -1.53984396189071 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -8435.5651 -8435.5651 -8506.932 -8506.932 276.19733 276.19733 23706.295 23706.295 253.32186 253.32186 45000 -8439.2635 -8439.2635 -8509.8789 -8509.8789 273.28876 273.28876 23681.202 23681.202 1502.048 1502.048 Loop time of 77.53 on 1 procs for 1000 steps with 2000 atoms Performance: 1.114 ns/day, 21.536 hours/ns, 12.898 timesteps/s 90.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.4 | 77.4 | 77.4 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027884 | 0.027884 | 0.027884 | 0.0 | 0.04 Output | 5.69e-05 | 5.69e-05 | 5.69e-05 | 0.0 | 0.00 Modify | 0.090813 | 0.090813 | 0.090813 | 0.0 | 0.12 Other | | 0.0114 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214214.0 ave 214214 max 214214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214214 Ave neighs/atom = 107.10700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.829404595929, Press = -0.235977003975953 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -8439.2635 -8439.2635 -8509.8789 -8509.8789 273.28876 273.28876 23681.202 23681.202 1502.048 1502.048 46000 -8434.6709 -8434.6709 -8507.763 -8507.763 282.87414 282.87414 23755.506 23755.506 -3320.9173 -3320.9173 Loop time of 77.8932 on 1 procs for 1000 steps with 2000 atoms Performance: 1.109 ns/day, 21.637 hours/ns, 12.838 timesteps/s 89.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.764 | 77.764 | 77.764 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026874 | 0.026874 | 0.026874 | 0.0 | 0.03 Output | 3.16e-05 | 3.16e-05 | 3.16e-05 | 0.0 | 0.00 Modify | 0.090994 | 0.090994 | 0.090994 | 0.0 | 0.12 Other | | 0.01119 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214656.0 ave 214656 max 214656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214656 Ave neighs/atom = 107.32800 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.839625918411, Press = 0.534823892529351 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -8434.6709 -8434.6709 -8507.763 -8507.763 282.87414 282.87414 23755.506 23755.506 -3320.9173 -3320.9173 47000 -8437.7613 -8437.7613 -8506.4978 -8506.4978 266.01745 266.01745 23722.869 23722.869 -993.89716 -993.89716 Loop time of 76.8705 on 1 procs for 1000 steps with 2000 atoms Performance: 1.124 ns/day, 21.353 hours/ns, 13.009 timesteps/s 90.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.742 | 76.742 | 76.742 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02665 | 0.02665 | 0.02665 | 0.0 | 0.03 Output | 3.21e-05 | 3.21e-05 | 3.21e-05 | 0.0 | 0.00 Modify | 0.091002 | 0.091002 | 0.091002 | 0.0 | 0.12 Other | | 0.01118 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213458.0 ave 213458 max 213458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213458 Ave neighs/atom = 106.72900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.85665545864, Press = -2.61717012597351 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -8437.7613 -8437.7613 -8506.4978 -8506.4978 266.01745 266.01745 23722.869 23722.869 -993.89716 -993.89716 48000 -8433.7446 -8433.7446 -8504.5023 -8504.5023 273.83963 273.83963 23684.212 23684.212 2258.993 2258.993 Loop time of 73.8022 on 1 procs for 1000 steps with 2000 atoms Performance: 1.171 ns/day, 20.501 hours/ns, 13.550 timesteps/s 93.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.674 | 73.674 | 73.674 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026404 | 0.026404 | 0.026404 | 0.0 | 0.04 Output | 2.4e-05 | 2.4e-05 | 2.4e-05 | 0.0 | 0.00 Modify | 0.090255 | 0.090255 | 0.090255 | 0.0 | 0.12 Other | | 0.01113 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213706.0 ave 213706 max 213706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213706 Ave neighs/atom = 106.85300 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.926962134111, Press = -0.615899534838403 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -8433.7446 -8433.7446 -8504.5023 -8504.5023 273.83963 273.83963 23684.212 23684.212 2258.993 2258.993 49000 -8438.4179 -8438.4179 -8506.9866 -8506.9866 265.36804 265.36804 23711.044 23711.044 -162.98296 -162.98296 Loop time of 72.9222 on 1 procs for 1000 steps with 2000 atoms Performance: 1.185 ns/day, 20.256 hours/ns, 13.713 timesteps/s 94.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.789 | 72.789 | 72.789 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027148 | 0.027148 | 0.027148 | 0.0 | 0.04 Output | 3.19e-05 | 3.19e-05 | 3.19e-05 | 0.0 | 0.00 Modify | 0.094592 | 0.094592 | 0.094592 | 0.0 | 0.13 Other | | 0.01117 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214166.0 ave 214166 max 214166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214166 Ave neighs/atom = 107.08300 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.955637296363, Press = 0.277845943363585 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -8438.4179 -8438.4179 -8506.9866 -8506.9866 265.36804 265.36804 23711.044 23711.044 -162.98296 -162.98296 50000 -8435.2003 -8435.2003 -8505.2377 -8505.2377 271.05219 271.05219 23719.447 23719.447 -397.81883 -397.81883 Loop time of 72.8341 on 1 procs for 1000 steps with 2000 atoms Performance: 1.186 ns/day, 20.232 hours/ns, 13.730 timesteps/s 95.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.705 | 72.705 | 72.705 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026692 | 0.026692 | 0.026692 | 0.0 | 0.04 Output | 3.2e-05 | 3.2e-05 | 3.2e-05 | 0.0 | 0.00 Modify | 0.090949 | 0.090949 | 0.090949 | 0.0 | 0.12 Other | | 0.01119 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213950.0 ave 213950 max 213950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213950 Ave neighs/atom = 106.97500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.989818640437, Press = -1.26888665400149 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -8435.2003 -8435.2003 -8505.2377 -8505.2377 271.05219 271.05219 23719.447 23719.447 -397.81883 -397.81883 51000 -8433.4299 -8433.4299 -8506.0912 -8506.0912 281.20662 281.20662 23676.39 23676.39 2658.0845 2658.0845 Loop time of 74.5824 on 1 procs for 1000 steps with 2000 atoms Performance: 1.158 ns/day, 20.717 hours/ns, 13.408 timesteps/s 93.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.432 | 74.432 | 74.432 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04661 | 0.04661 | 0.04661 | 0.0 | 0.06 Output | 3.14e-05 | 3.14e-05 | 3.14e-05 | 0.0 | 0.00 Modify | 0.092501 | 0.092501 | 0.092501 | 0.0 | 0.12 Other | | 0.01149 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213548.0 ave 213548 max 213548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213548 Ave neighs/atom = 106.77400 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.995142746625, Press = -0.695661301172202 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -8433.4299 -8433.4299 -8506.0912 -8506.0912 281.20662 281.20662 23676.39 23676.39 2658.0845 2658.0845 52000 -8436.8904 -8436.8904 -8508.6652 -8508.6652 277.77605 277.77605 23729.147 23729.147 -1569.3907 -1569.3907 Loop time of 72.9427 on 1 procs for 1000 steps with 2000 atoms Performance: 1.184 ns/day, 20.262 hours/ns, 13.709 timesteps/s 94.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.795 | 72.795 | 72.795 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026574 | 0.026574 | 0.026574 | 0.0 | 0.04 Output | 2.98e-05 | 2.98e-05 | 2.98e-05 | 0.0 | 0.00 Modify | 0.11026 | 0.11026 | 0.11026 | 0.0 | 0.15 Other | | 0.01116 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214576.0 ave 214576 max 214576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214576 Ave neighs/atom = 107.28800 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.046237568176, Press = 1.33921494444027 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -8436.8904 -8436.8904 -8508.6652 -8508.6652 277.77605 277.77605 23729.147 23729.147 -1569.3907 -1569.3907 53000 -8434.7541 -8434.7541 -8505.9196 -8505.9196 275.41755 275.41755 23731.271 23731.271 -1377.0152 -1377.0152 Loop time of 72.7856 on 1 procs for 1000 steps with 2000 atoms Performance: 1.187 ns/day, 20.218 hours/ns, 13.739 timesteps/s 95.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.656 | 72.656 | 72.656 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026885 | 0.026885 | 0.026885 | 0.0 | 0.04 Output | 3.75e-05 | 3.75e-05 | 3.75e-05 | 0.0 | 0.00 Modify | 0.091133 | 0.091133 | 0.091133 | 0.0 | 0.13 Other | | 0.01105 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214152.0 ave 214152 max 214152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214152 Ave neighs/atom = 107.07600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.058459641064, Press = -1.3836220805379 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -8434.7541 -8434.7541 -8505.9196 -8505.9196 275.41755 275.41755 23731.271 23731.271 -1377.0152 -1377.0152 54000 -8436.5481 -8436.5481 -8506.7071 -8506.7071 271.52269 271.52269 23695.841 23695.841 1065.8579 1065.8579 Loop time of 71.5987 on 1 procs for 1000 steps with 2000 atoms Performance: 1.207 ns/day, 19.889 hours/ns, 13.967 timesteps/s 96.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.464 | 71.464 | 71.464 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032525 | 0.032525 | 0.032525 | 0.0 | 0.05 Output | 2.49e-05 | 2.49e-05 | 2.49e-05 | 0.0 | 0.00 Modify | 0.090667 | 0.090667 | 0.090667 | 0.0 | 0.13 Other | | 0.01118 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213324.0 ave 213324 max 213324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213324 Ave neighs/atom = 106.66200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.098630825616, Press = -0.669555630258625 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -8436.5481 -8436.5481 -8506.7071 -8506.7071 271.52269 271.52269 23695.841 23695.841 1065.8579 1065.8579 55000 -8432.7326 -8432.7326 -8505.2146 -8505.2146 280.51283 280.51283 23713.903 23713.903 104.02743 104.02743 Loop time of 72.2019 on 1 procs for 1000 steps with 2000 atoms Performance: 1.197 ns/day, 20.056 hours/ns, 13.850 timesteps/s 96.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.073 | 72.073 | 72.073 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026404 | 0.026404 | 0.026404 | 0.0 | 0.04 Output | 3.06e-05 | 3.06e-05 | 3.06e-05 | 0.0 | 0.00 Modify | 0.091537 | 0.091537 | 0.091537 | 0.0 | 0.13 Other | | 0.01113 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214232.0 ave 214232 max 214232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214232 Ave neighs/atom = 107.11600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.119757395898, Press = -0.521858147816233 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -8432.7326 -8432.7326 -8505.2146 -8505.2146 280.51283 280.51283 23713.903 23713.903 104.02743 104.02743 56000 -8438.5971 -8438.5971 -8508.242 -8508.242 269.53304 269.53304 23706.563 23706.563 54.534911 54.534911 Loop time of 72.5792 on 1 procs for 1000 steps with 2000 atoms Performance: 1.190 ns/day, 20.161 hours/ns, 13.778 timesteps/s 95.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.45 | 72.45 | 72.45 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026632 | 0.026632 | 0.026632 | 0.0 | 0.04 Output | 3.03e-05 | 3.03e-05 | 3.03e-05 | 0.0 | 0.00 Modify | 0.090879 | 0.090879 | 0.090879 | 0.0 | 0.13 Other | | 0.01122 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213906.0 ave 213906 max 213906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213906 Ave neighs/atom = 106.95300 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.159521754595, Press = -0.792081664372203 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -8438.5971 -8438.5971 -8508.242 -8508.242 269.53304 269.53304 23706.563 23706.563 54.534911 54.534911 57000 -8436.2056 -8436.2056 -8507.6485 -8507.6485 276.49136 276.49136 23702.608 23702.608 471.46488 471.46488 Loop time of 71.7708 on 1 procs for 1000 steps with 2000 atoms Performance: 1.204 ns/day, 19.936 hours/ns, 13.933 timesteps/s 96.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.618 | 71.618 | 71.618 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026508 | 0.026508 | 0.026508 | 0.0 | 0.04 Output | 3.22e-05 | 3.22e-05 | 3.22e-05 | 0.0 | 0.00 Modify | 0.11562 | 0.11562 | 0.11562 | 0.0 | 0.16 Other | | 0.01113 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214528.0 ave 214528 max 214528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214528 Ave neighs/atom = 107.26400 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.146034041326, Press = -0.5402193621924 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -8436.2056 -8436.2056 -8507.6485 -8507.6485 276.49136 276.49136 23702.608 23702.608 471.46488 471.46488 58000 -8436.1278 -8436.1278 -8505.3588 -8505.3588 267.93095 267.93095 23724.737 23724.737 -856.48302 -856.48302 Loop time of 72.2136 on 1 procs for 1000 steps with 2000 atoms Performance: 1.196 ns/day, 20.059 hours/ns, 13.848 timesteps/s 96.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.066 | 72.066 | 72.066 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026379 | 0.026379 | 0.026379 | 0.0 | 0.04 Output | 3.19e-05 | 3.19e-05 | 3.19e-05 | 0.0 | 0.00 Modify | 0.11044 | 0.11044 | 0.11044 | 0.0 | 0.15 Other | | 0.01113 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214060.0 ave 214060 max 214060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214060 Ave neighs/atom = 107.03000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.094515185144, Press = -0.718696210324531 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -8436.1278 -8436.1278 -8505.3588 -8505.3588 267.93095 267.93095 23724.737 23724.737 -856.48302 -856.48302 59000 -8439.1662 -8439.1662 -8508.0847 -8508.0847 266.72175 266.72175 23712.979 23712.979 -511.63022 -511.63022 Loop time of 73.3198 on 1 procs for 1000 steps with 2000 atoms Performance: 1.178 ns/day, 20.367 hours/ns, 13.639 timesteps/s 95.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.19 | 73.19 | 73.19 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027311 | 0.027311 | 0.027311 | 0.0 | 0.04 Output | 2.56e-05 | 2.56e-05 | 2.56e-05 | 0.0 | 0.00 Modify | 0.091245 | 0.091245 | 0.091245 | 0.0 | 0.12 Other | | 0.01165 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213816.0 ave 213816 max 213816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213816 Ave neighs/atom = 106.90800 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.09262881199, Press = -1.90223327381558 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -8439.1662 -8439.1662 -8508.0847 -8508.0847 266.72175 266.72175 23712.979 23712.979 -511.63022 -511.63022 60000 -8435.1128 -8435.1128 -8506.1604 -8506.1604 274.96172 274.96172 23651.717 23651.717 4245.4629 4245.4629 Loop time of 72.7753 on 1 procs for 1000 steps with 2000 atoms Performance: 1.187 ns/day, 20.215 hours/ns, 13.741 timesteps/s 95.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.647 | 72.647 | 72.647 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026343 | 0.026343 | 0.026343 | 0.0 | 0.04 Output | 4.46e-05 | 4.46e-05 | 4.46e-05 | 0.0 | 0.00 Modify | 0.091005 | 0.091005 | 0.091005 | 0.0 | 0.13 Other | | 0.01114 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214154.0 ave 214154 max 214154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214154 Ave neighs/atom = 107.07700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${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 23708.4512336717 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0