# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 2.863645762205124*${_u_distance} variable latticeconst_converted equal 2.863645762205124*1 lattice bcc ${latticeconst_converted} lattice bcc 2.86364576220512 Lattice spacing in x,y,z = 2.8636458 2.8636458 2.8636458 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (28.636458 28.636458 28.636458) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000 seconds variable mass_converted equal 55.845*${_u_mass} variable mass_converted equal 55.845*1 kim_interactions Fe #=== BEGIN kim_interactions ================================== pair_style kim MEAM_LAMMPS_SaLee_2008_FeTi__MO_260546967793_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 23483.232719831 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23483.232719831/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23483.232719831/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 23483.232719831/(1*1*${_u_distance}) variable V0_metal equal 23483.232719831/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 23483.232719831*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 23483.232719831 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 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 23483.233 23483.233 3210.2837 3210.2837 1000 -8436.3395 -8436.3395 -8504.0388 -8504.0388 262.0035 262.0035 23734.657 23734.657 -1570.3308 -1570.3308 Loop time of 80.5688 on 1 procs for 1000 steps with 2000 atoms Performance: 1.072 ns/day, 22.380 hours/ns, 12.412 timesteps/s 94.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.448 | 80.448 | 80.448 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02571 | 0.02571 | 0.02571 | 0.0 | 0.03 Output | 4.39e-05 | 4.39e-05 | 4.39e-05 | 0.0 | 0.00 Modify | 0.083894 | 0.083894 | 0.083894 | 0.0 | 0.10 Other | | 0.01082 | | | 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: 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -8436.3395 -8436.3395 -8504.0388 -8504.0388 262.0035 262.0035 23734.657 23734.657 -1570.3308 -1570.3308 2000 -8436.5125 -8436.5125 -8505.6925 -8505.6925 267.7336 267.7336 23709.968 23709.968 -26.536452 -26.536452 Loop time of 96.2392 on 1 procs for 1000 steps with 2000 atoms Performance: 0.898 ns/day, 26.733 hours/ns, 10.391 timesteps/s 82.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.087 | 96.087 | 96.087 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025908 | 0.025908 | 0.025908 | 0.0 | 0.03 Output | 3.62e-05 | 3.62e-05 | 3.62e-05 | 0.0 | 0.00 Modify | 0.1158 | 0.1158 | 0.1158 | 0.0 | 0.12 Other | | 0.01087 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224234.0 ave 224234 max 224234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224234 Ave neighs/atom = 112.11700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -8436.5125 -8436.5125 -8505.6925 -8505.6925 267.7336 267.7336 23709.968 23709.968 -26.536452 -26.536452 3000 -8437.8435 -8437.8435 -8506.7126 -8506.7126 266.53082 266.53082 23700.482 23700.482 491.85791 491.85791 Loop time of 97.4617 on 1 procs for 1000 steps with 2000 atoms Performance: 0.887 ns/day, 27.073 hours/ns, 10.260 timesteps/s 81.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.317 | 97.317 | 97.317 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025948 | 0.025948 | 0.025948 | 0.0 | 0.03 Output | 4.41e-05 | 4.41e-05 | 4.41e-05 | 0.0 | 0.00 Modify | 0.10745 | 0.10745 | 0.10745 | 0.0 | 0.11 Other | | 0.01113 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224214.0 ave 224214 max 224214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224214 Ave neighs/atom = 112.10700 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -8437.8435 -8437.8435 -8506.7126 -8506.7126 266.53082 266.53082 23700.482 23700.482 491.85791 491.85791 4000 -8435.1225 -8435.1225 -8506.4717 -8506.4717 276.12887 276.12887 23721.226 23721.226 -764.60772 -764.60772 Loop time of 99.7272 on 1 procs for 1000 steps with 2000 atoms Performance: 0.866 ns/day, 27.702 hours/ns, 10.027 timesteps/s 79.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.545 | 99.545 | 99.545 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06616 | 0.06616 | 0.06616 | 0.0 | 0.07 Output | 3.51e-05 | 3.51e-05 | 3.51e-05 | 0.0 | 0.00 Modify | 0.10527 | 0.10527 | 0.10527 | 0.0 | 0.11 Other | | 0.01084 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224200.0 ave 224200 max 224200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224200 Ave neighs/atom = 112.10000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -8435.1225 -8435.1225 -8506.4717 -8506.4717 276.12887 276.12887 23721.226 23721.226 -764.60772 -764.60772 5000 -8438.4524 -8438.4524 -8506.4627 -8506.4627 263.20685 263.20685 23687.762 23687.762 1310.6655 1310.6655 Loop time of 96.5636 on 1 procs for 1000 steps with 2000 atoms Performance: 0.895 ns/day, 26.823 hours/ns, 10.356 timesteps/s 82.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.42 | 96.42 | 96.42 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026101 | 0.026101 | 0.026101 | 0.0 | 0.03 Output | 4.09e-05 | 4.09e-05 | 4.09e-05 | 0.0 | 0.00 Modify | 0.10609 | 0.10609 | 0.10609 | 0.0 | 0.11 Other | | 0.01087 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224166.0 ave 224166 max 224166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224166 Ave neighs/atom = 112.08300 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.103016181067, Press = -535.056295159667 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -8438.4524 -8438.4524 -8506.4627 -8506.4627 263.20685 263.20685 23687.762 23687.762 1310.6655 1310.6655 6000 -8436.4876 -8436.4876 -8506.6798 -8506.6798 271.65091 271.65091 23718.704 23718.704 -759.72857 -759.72857 Loop time of 96.7394 on 1 procs for 1000 steps with 2000 atoms Performance: 0.893 ns/day, 26.872 hours/ns, 10.337 timesteps/s 82.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.611 | 96.611 | 96.611 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0266 | 0.0266 | 0.0266 | 0.0 | 0.03 Output | 3.15e-05 | 3.15e-05 | 3.15e-05 | 0.0 | 0.00 Modify | 0.090253 | 0.090253 | 0.090253 | 0.0 | 0.09 Other | | 0.01152 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224238.0 ave 224238 max 224238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224238 Ave neighs/atom = 112.11900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.661945833106, Press = 3.99164945525547 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -8436.4876 -8436.4876 -8506.6798 -8506.6798 271.65091 271.65091 23718.704 23718.704 -759.72857 -759.72857 7000 -8441.7438 -8441.7438 -8506.9729 -8506.9729 252.44334 252.44334 23732.222 23732.222 -1972.9499 -1972.9499 Loop time of 95.801 on 1 procs for 1000 steps with 2000 atoms Performance: 0.902 ns/day, 26.611 hours/ns, 10.438 timesteps/s 82.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.674 | 95.674 | 95.674 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025814 | 0.025814 | 0.025814 | 0.0 | 0.03 Output | 3.15e-05 | 3.15e-05 | 3.15e-05 | 0.0 | 0.00 Modify | 0.090216 | 0.090216 | 0.090216 | 0.0 | 0.09 Other | | 0.0109 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224186.0 ave 224186 max 224186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224186 Ave neighs/atom = 112.09300 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.433353623451, Press = -37.5414985923071 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -8441.7438 -8441.7438 -8506.9729 -8506.9729 252.44334 252.44334 23732.222 23732.222 -1972.9499 -1972.9499 8000 -8435.4438 -8435.4438 -8507.1041 -8507.1041 277.3328 277.3328 23667.509 23667.509 3101.1594 3101.1594 Loop time of 100.201 on 1 procs for 1000 steps with 2000 atoms Performance: 0.862 ns/day, 27.834 hours/ns, 9.980 timesteps/s 78.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 100.03 | 100.03 | 100.03 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026535 | 0.026535 | 0.026535 | 0.0 | 0.03 Output | 3.05e-05 | 3.05e-05 | 3.05e-05 | 0.0 | 0.00 Modify | 0.12969 | 0.12969 | 0.12969 | 0.0 | 0.13 Other | | 0.0108 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224136.0 ave 224136 max 224136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224136 Ave neighs/atom = 112.06800 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.157315282721, Press = -21.1435308369312 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -8435.4438 -8435.4438 -8507.1041 -8507.1041 277.3328 277.3328 23667.509 23667.509 3101.1594 3101.1594 9000 -8438.2873 -8438.2873 -8508.3704 -8508.3704 271.2288 271.2288 23706.06 23706.06 -41.638208 -41.638208 Loop time of 101.086 on 1 procs for 1000 steps with 2000 atoms Performance: 0.855 ns/day, 28.079 hours/ns, 9.893 timesteps/s 78.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 100.95 | 100.95 | 100.95 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03508 | 0.03508 | 0.03508 | 0.0 | 0.03 Output | 3.11e-05 | 3.11e-05 | 3.11e-05 | 0.0 | 0.00 Modify | 0.092066 | 0.092066 | 0.092066 | 0.0 | 0.09 Other | | 0.0113 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224170.0 ave 224170 max 224170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224170 Ave neighs/atom = 112.08500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 271.928208370735, Press = 6.11433857849506 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -8438.2873 -8438.2873 -8508.3704 -8508.3704 271.2288 271.2288 23706.06 23706.06 -41.638208 -41.638208 10000 -8434.7074 -8434.7074 -8505.9178 -8505.9178 275.59131 275.59131 23728.951 23728.951 -1203.284 -1203.284 Loop time of 98.4334 on 1 procs for 1000 steps with 2000 atoms Performance: 0.878 ns/day, 27.343 hours/ns, 10.159 timesteps/s 80.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 98.266 | 98.266 | 98.266 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025991 | 0.025991 | 0.025991 | 0.0 | 0.03 Output | 3.18e-05 | 3.18e-05 | 3.18e-05 | 0.0 | 0.00 Modify | 0.13007 | 0.13007 | 0.13007 | 0.0 | 0.13 Other | | 0.01094 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224178.0 ave 224178 max 224178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224178 Ave neighs/atom = 112.08900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.13294609126, Press = -11.5980582131395 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -8434.7074 -8434.7074 -8505.9178 -8505.9178 275.59131 275.59131 23728.951 23728.951 -1203.284 -1203.284 11000 -8436.8129 -8436.8129 -8508.4531 -8508.4531 277.25487 277.25487 23686.406 23686.406 1384.413 1384.413 Loop time of 96.899 on 1 procs for 1000 steps with 2000 atoms Performance: 0.892 ns/day, 26.916 hours/ns, 10.320 timesteps/s 81.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.752 | 96.752 | 96.752 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02614 | 0.02614 | 0.02614 | 0.0 | 0.03 Output | 3.14e-05 | 3.14e-05 | 3.14e-05 | 0.0 | 0.00 Modify | 0.10999 | 0.10999 | 0.10999 | 0.0 | 0.11 Other | | 0.01084 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224166.0 ave 224166 max 224166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224166 Ave neighs/atom = 112.08300 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.356355187613, Press = -8.46230135500866 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -8436.8129 -8436.8129 -8508.4531 -8508.4531 277.25487 277.25487 23686.406 23686.406 1384.413 1384.413 12000 -8437.3664 -8437.3664 -8507.0602 -8507.0602 269.7221 269.7221 23701.66 23701.66 525.58904 525.58904 Loop time of 95.6632 on 1 procs for 1000 steps with 2000 atoms Performance: 0.903 ns/day, 26.573 hours/ns, 10.453 timesteps/s 83.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.5 | 95.5 | 95.5 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025975 | 0.025975 | 0.025975 | 0.0 | 0.03 Output | 3.85e-05 | 3.85e-05 | 3.85e-05 | 0.0 | 0.00 Modify | 0.12582 | 0.12582 | 0.12582 | 0.0 | 0.13 Other | | 0.01096 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224146.0 ave 224146 max 224146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224146 Ave neighs/atom = 112.07300 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.528765858699, Press = 2.42350055272969 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -8437.3664 -8437.3664 -8507.0602 -8507.0602 269.7221 269.7221 23701.66 23701.66 525.58904 525.58904 13000 -8436.3623 -8436.3623 -8505.9973 -8505.9973 269.49464 269.49464 23760.373 23760.373 -3478.8624 -3478.8624 Loop time of 95.8925 on 1 procs for 1000 steps with 2000 atoms Performance: 0.901 ns/day, 26.637 hours/ns, 10.428 timesteps/s 82.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.766 | 95.766 | 95.766 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026211 | 0.026211 | 0.026211 | 0.0 | 0.03 Output | 2.53e-05 | 2.53e-05 | 2.53e-05 | 0.0 | 0.00 Modify | 0.08952 | 0.08952 | 0.08952 | 0.0 | 0.09 Other | | 0.0109 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224166.0 ave 224166 max 224166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224166 Ave neighs/atom = 112.08300 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.509870325663, Press = -8.56997790444603 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -8436.3623 -8436.3623 -8505.9973 -8505.9973 269.49464 269.49464 23760.373 23760.373 -3478.8624 -3478.8624 14000 -8434.203 -8434.203 -8507.6397 -8507.6397 284.20746 284.20746 23676.702 23676.702 2311.3111 2311.3111 Loop time of 97.2344 on 1 procs for 1000 steps with 2000 atoms Performance: 0.889 ns/day, 27.010 hours/ns, 10.284 timesteps/s 81.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.082 | 97.082 | 97.082 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045827 | 0.045827 | 0.045827 | 0.0 | 0.05 Output | 3.2e-05 | 3.2e-05 | 3.2e-05 | 0.0 | 0.00 Modify | 0.095865 | 0.095865 | 0.095865 | 0.0 | 0.10 Other | | 0.01088 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224152.0 ave 224152 max 224152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224152 Ave neighs/atom = 112.07600 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.560609179383, Press = -8.95171027447151 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -8434.203 -8434.203 -8507.6397 -8507.6397 284.20746 284.20746 23676.702 23676.702 2311.3111 2311.3111 15000 -8437.7315 -8437.7315 -8508.559 -8508.559 274.10972 274.10972 23701.914 23701.914 222.56501 222.56501 Loop time of 93.617 on 1 procs for 1000 steps with 2000 atoms Performance: 0.923 ns/day, 26.005 hours/ns, 10.682 timesteps/s 84.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 93.488 | 93.488 | 93.488 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02619 | 0.02619 | 0.02619 | 0.0 | 0.03 Output | 3.52e-05 | 3.52e-05 | 3.52e-05 | 0.0 | 0.00 Modify | 0.091619 | 0.091619 | 0.091619 | 0.0 | 0.10 Other | | 0.01092 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224200.0 ave 224200 max 224200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224200 Ave neighs/atom = 112.10000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.697756199369, Press = 0.255858057515804 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -8437.7315 -8437.7315 -8508.559 -8508.559 274.10972 274.10972 23701.914 23701.914 222.56501 222.56501 16000 -8436.2847 -8436.2847 -8505.2366 -8505.2366 266.85104 266.85104 23720.138 23720.138 -482.26657 -482.26657 Loop time of 96.6062 on 1 procs for 1000 steps with 2000 atoms Performance: 0.894 ns/day, 26.835 hours/ns, 10.351 timesteps/s 81.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.46 | 96.46 | 96.46 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026071 | 0.026071 | 0.026071 | 0.0 | 0.03 Output | 6.08e-05 | 6.08e-05 | 6.08e-05 | 0.0 | 0.00 Modify | 0.10949 | 0.10949 | 0.10949 | 0.0 | 0.11 Other | | 0.01078 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224150.0 ave 224150 max 224150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224150 Ave neighs/atom = 112.07500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.909219639994, Press = -2.24710488414528 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -8436.2847 -8436.2847 -8505.2366 -8505.2366 266.85104 266.85104 23720.138 23720.138 -482.26657 -482.26657 17000 -8436.4972 -8436.4972 -8506.3868 -8506.3868 270.48003 270.48003 23700.3 23700.3 813.54789 813.54789 Loop time of 99.8845 on 1 procs for 1000 steps with 2000 atoms Performance: 0.865 ns/day, 27.746 hours/ns, 10.012 timesteps/s 78.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.718 | 99.718 | 99.718 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02571 | 0.02571 | 0.02571 | 0.0 | 0.03 Output | 3.13e-05 | 3.13e-05 | 3.13e-05 | 0.0 | 0.00 Modify | 0.13041 | 0.13041 | 0.13041 | 0.0 | 0.13 Other | | 0.01074 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224200.0 ave 224200 max 224200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224200 Ave neighs/atom = 112.10000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.036269343715, Press = -4.13181451418881 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -8436.4972 -8436.4972 -8506.3868 -8506.3868 270.48003 270.48003 23700.3 23700.3 813.54789 813.54789 18000 -8436.4409 -8436.4409 -8508.2306 -8508.2306 277.83388 277.83388 23684.375 23684.375 1667.7478 1667.7478 Loop time of 96.5829 on 1 procs for 1000 steps with 2000 atoms Performance: 0.895 ns/day, 26.829 hours/ns, 10.354 timesteps/s 81.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.414 | 96.414 | 96.414 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046385 | 0.046385 | 0.046385 | 0.0 | 0.05 Output | 3.16e-05 | 3.16e-05 | 3.16e-05 | 0.0 | 0.00 Modify | 0.11166 | 0.11166 | 0.11166 | 0.0 | 0.12 Other | | 0.01113 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224210.0 ave 224210 max 224210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224210 Ave neighs/atom = 112.10500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.264791817109, Press = -0.471841887317701 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -8436.4409 -8436.4409 -8508.2306 -8508.2306 277.83388 277.83388 23684.375 23684.375 1667.7478 1667.7478 19000 -8433.9618 -8433.9618 -8505.7159 -8505.7159 277.69586 277.69586 23746.414 23746.414 -2269.3231 -2269.3231 Loop time of 95.3857 on 1 procs for 1000 steps with 2000 atoms Performance: 0.906 ns/day, 26.496 hours/ns, 10.484 timesteps/s 82.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.218 | 95.218 | 95.218 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026055 | 0.026055 | 0.026055 | 0.0 | 0.03 Output | 3.93e-05 | 3.93e-05 | 3.93e-05 | 0.0 | 0.00 Modify | 0.13062 | 0.13062 | 0.13062 | 0.0 | 0.14 Other | | 0.01089 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224160.0 ave 224160 max 224160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224160 Ave neighs/atom = 112.08000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.323857457453, Press = 1.34624305699256 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -8433.9618 -8433.9618 -8505.7159 -8505.7159 277.69586 277.69586 23746.414 23746.414 -2269.3231 -2269.3231 20000 -8437.3408 -8437.3408 -8506.0287 -8506.0287 265.82922 265.82922 23717.848 23717.848 -636.91863 -636.91863 Loop time of 95.1537 on 1 procs for 1000 steps with 2000 atoms Performance: 0.908 ns/day, 26.432 hours/ns, 10.509 timesteps/s 83.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.018 | 95.018 | 95.018 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03296 | 0.03296 | 0.03296 | 0.0 | 0.03 Output | 3.1e-05 | 3.1e-05 | 3.1e-05 | 0.0 | 0.00 Modify | 0.091765 | 0.091765 | 0.091765 | 0.0 | 0.10 Other | | 0.01089 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224132.0 ave 224132 max 224132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224132 Ave neighs/atom = 112.06600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.382966312044, Press = -7.08470423242012 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -8437.3408 -8437.3408 -8506.0287 -8506.0287 265.82922 265.82922 23717.848 23717.848 -636.91863 -636.91863 21000 -8432.9541 -8432.9541 -8507.0405 -8507.0405 286.72214 286.72214 23692.627 23692.627 1306.897 1306.897 Loop time of 99.5218 on 1 procs for 1000 steps with 2000 atoms Performance: 0.868 ns/day, 27.645 hours/ns, 10.048 timesteps/s 79.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.373 | 99.373 | 99.373 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026029 | 0.026029 | 0.026029 | 0.0 | 0.03 Output | 5.74e-05 | 5.74e-05 | 5.74e-05 | 0.0 | 0.00 Modify | 0.092119 | 0.092119 | 0.092119 | 0.0 | 0.09 Other | | 0.03093 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224228.0 ave 224228 max 224228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224228 Ave neighs/atom = 112.11400 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.473003788032, Press = -1.98387362376552 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -8432.9541 -8432.9541 -8507.0405 -8507.0405 286.72214 286.72214 23692.627 23692.627 1306.897 1306.897 22000 -8437.603 -8437.603 -8508.0351 -8508.0351 272.5794 272.5794 23718.675 23718.675 -953.54978 -953.54978 Loop time of 97.9285 on 1 procs for 1000 steps with 2000 atoms Performance: 0.882 ns/day, 27.202 hours/ns, 10.212 timesteps/s 80.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.798 | 97.798 | 97.798 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02978 | 0.02978 | 0.02978 | 0.0 | 0.03 Output | 3.09e-05 | 3.09e-05 | 3.09e-05 | 0.0 | 0.00 Modify | 0.090364 | 0.090364 | 0.090364 | 0.0 | 0.09 Other | | 0.01079 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224170.0 ave 224170 max 224170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224170 Ave neighs/atom = 112.08500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.556678964116, Press = -0.841206972747236 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -8437.603 -8437.603 -8508.0351 -8508.0351 272.5794 272.5794 23718.675 23718.675 -953.54978 -953.54978 23000 -8437.7494 -8437.7494 -8507.7636 -8507.7636 270.96209 270.96209 23713.91 23713.91 -546.19135 -546.19135 Loop time of 97.1847 on 1 procs for 1000 steps with 2000 atoms Performance: 0.889 ns/day, 26.996 hours/ns, 10.290 timesteps/s 81.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.997 | 96.997 | 96.997 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045985 | 0.045985 | 0.045985 | 0.0 | 0.05 Output | 3.11e-05 | 3.11e-05 | 3.11e-05 | 0.0 | 0.00 Modify | 0.11092 | 0.11092 | 0.11092 | 0.0 | 0.11 Other | | 0.0308 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224192.0 ave 224192 max 224192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224192 Ave neighs/atom = 112.09600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.607451876483, Press = -3.03387241796651 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -8437.7494 -8437.7494 -8507.7636 -8507.7636 270.96209 270.96209 23713.91 23713.91 -546.19135 -546.19135 24000 -8436.2455 -8436.2455 -8507.6632 -8507.6632 276.39403 276.39403 23701.473 23701.473 420.12175 420.12175 Loop time of 97.1212 on 1 procs for 1000 steps with 2000 atoms Performance: 0.890 ns/day, 26.978 hours/ns, 10.296 timesteps/s 81.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.992 | 96.992 | 96.992 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025942 | 0.025942 | 0.025942 | 0.0 | 0.03 Output | 2.31e-05 | 2.31e-05 | 2.31e-05 | 0.0 | 0.00 Modify | 0.092254 | 0.092254 | 0.092254 | 0.0 | 0.09 Other | | 0.01087 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224190.0 ave 224190 max 224190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224190 Ave neighs/atom = 112.09500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.568831150717, Press = -1.37226845217836 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -8436.2455 -8436.2455 -8507.6632 -8507.6632 276.39403 276.39403 23701.473 23701.473 420.12175 420.12175 25000 -8437.708 -8437.708 -8508.0398 -8508.0398 272.19128 272.19128 23713.41 23713.41 -470.38163 -470.38163 Loop time of 98.7877 on 1 procs for 1000 steps with 2000 atoms Performance: 0.875 ns/day, 27.441 hours/ns, 10.123 timesteps/s 81.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 98.58 | 98.58 | 98.58 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04601 | 0.04601 | 0.04601 | 0.0 | 0.05 Output | 3.04e-05 | 3.04e-05 | 3.04e-05 | 0.0 | 0.00 Modify | 0.15063 | 0.15063 | 0.15063 | 0.0 | 0.15 Other | | 0.0111 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224182.0 ave 224182 max 224182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224182 Ave neighs/atom = 112.09100 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.558791438544, Press = -2.10965962787524 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -8437.708 -8437.708 -8508.0398 -8508.0398 272.19128 272.19128 23713.41 23713.41 -470.38163 -470.38163 26000 -8435.1641 -8435.1641 -8504.6549 -8504.6549 268.93645 268.93645 23688.705 23688.705 1741.2326 1741.2326 Loop time of 96.8021 on 1 procs for 1000 steps with 2000 atoms Performance: 0.893 ns/day, 26.889 hours/ns, 10.330 timesteps/s 81.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.676 | 96.676 | 96.676 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025743 | 0.025743 | 0.025743 | 0.0 | 0.03 Output | 3.11e-05 | 3.11e-05 | 3.11e-05 | 0.0 | 0.00 Modify | 0.089302 | 0.089302 | 0.089302 | 0.0 | 0.09 Other | | 0.01079 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224170.0 ave 224170 max 224170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224170 Ave neighs/atom = 112.08500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.541791940394, Press = -2.89767475121762 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -8435.1641 -8435.1641 -8504.6549 -8504.6549 268.93645 268.93645 23688.705 23688.705 1741.2326 1741.2326 27000 -8436.7566 -8436.7566 -8506.7432 -8506.7432 270.85546 270.85546 23693.089 23693.089 1217.293 1217.293 Loop time of 110.609 on 1 procs for 1000 steps with 2000 atoms Performance: 0.781 ns/day, 30.725 hours/ns, 9.041 timesteps/s 80.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 110.45 | 110.45 | 110.45 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033731 | 0.033731 | 0.033731 | 0.0 | 0.03 Output | 3.07e-05 | 3.07e-05 | 3.07e-05 | 0.0 | 0.00 Modify | 0.11452 | 0.11452 | 0.11452 | 0.0 | 0.10 Other | | 0.01168 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224206.0 ave 224206 max 224206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224206 Ave neighs/atom = 112.10300 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.647918614911, Press = 2.63312981157749 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -8436.7566 -8436.7566 -8506.7432 -8506.7432 270.85546 270.85546 23693.089 23693.089 1217.293 1217.293 28000 -8433.9245 -8433.9245 -8508.2734 -8508.2734 287.73784 287.73784 23762.815 23762.815 -3829.3133 -3829.3133 Loop time of 97.1897 on 1 procs for 1000 steps with 2000 atoms Performance: 0.889 ns/day, 26.997 hours/ns, 10.289 timesteps/s 83.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.011 | 97.011 | 97.011 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027159 | 0.027159 | 0.027159 | 0.0 | 0.03 Output | 3.12e-05 | 3.12e-05 | 3.12e-05 | 0.0 | 0.00 Modify | 0.099392 | 0.099392 | 0.099392 | 0.0 | 0.10 Other | | 0.05186 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224174.0 ave 224174 max 224174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224174 Ave neighs/atom = 112.08700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.672319099665, Press = -2.37519041461637 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -8433.9245 -8433.9245 -8508.2734 -8508.2734 287.73784 287.73784 23762.815 23762.815 -3829.3133 -3829.3133 29000 -8437.5705 -8437.5705 -8506.526 -8506.526 266.86511 266.86511 23678.584 23678.584 2263.3973 2263.3973 Loop time of 99.2404 on 1 procs for 1000 steps with 2000 atoms Performance: 0.871 ns/day, 27.567 hours/ns, 10.077 timesteps/s 81.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.061 | 99.061 | 99.061 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026665 | 0.026665 | 0.026665 | 0.0 | 0.03 Output | 3.75e-05 | 3.75e-05 | 3.75e-05 | 0.0 | 0.00 Modify | 0.1411 | 0.1411 | 0.1411 | 0.0 | 0.14 Other | | 0.01133 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224102.0 ave 224102 max 224102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224102 Ave neighs/atom = 112.05100 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.732072610207, Press = -2.50491543621032 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -8437.5705 -8437.5705 -8506.526 -8506.526 266.86511 266.86511 23678.584 23678.584 2263.3973 2263.3973 30000 -8432.8146 -8432.8146 -8505.0516 -8505.0516 279.56464 279.56464 23713.867 23713.867 100.18149 100.18149 Loop time of 99.3803 on 1 procs for 1000 steps with 2000 atoms Performance: 0.869 ns/day, 27.606 hours/ns, 10.062 timesteps/s 81.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.217 | 99.217 | 99.217 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027655 | 0.027655 | 0.027655 | 0.0 | 0.03 Output | 3.12e-05 | 3.12e-05 | 3.12e-05 | 0.0 | 0.00 Modify | 0.12368 | 0.12368 | 0.12368 | 0.0 | 0.12 Other | | 0.01154 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224208.0 ave 224208 max 224208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224208 Ave neighs/atom = 112.10400 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.73955370425, Press = 0.0595079371392018 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -8432.8146 -8432.8146 -8505.0516 -8505.0516 279.56464 279.56464 23713.867 23713.867 100.18149 100.18149 31000 -8438.5351 -8438.5351 -8508.271 -8508.271 269.88514 269.88514 23717.564 23717.564 -882.16322 -882.16322 Loop time of 99.1779 on 1 procs for 1000 steps with 2000 atoms Performance: 0.871 ns/day, 27.549 hours/ns, 10.083 timesteps/s 81.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.007 | 99.007 | 99.007 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027188 | 0.027188 | 0.027188 | 0.0 | 0.03 Output | 2.7e-05 | 2.7e-05 | 2.7e-05 | 0.0 | 0.00 Modify | 0.13281 | 0.13281 | 0.13281 | 0.0 | 0.13 Other | | 0.0113 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224178.0 ave 224178 max 224178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224178 Ave neighs/atom = 112.08900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.7692518164, Press = -1.68389972649406 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -8438.5351 -8438.5351 -8508.271 -8508.271 269.88514 269.88514 23717.564 23717.564 -882.16322 -882.16322 32000 -8434.9961 -8434.9961 -8505.4736 -8505.4736 272.75547 272.75547 23689.31 23689.31 1776.9035 1776.9035 Loop time of 101.621 on 1 procs for 1000 steps with 2000 atoms Performance: 0.850 ns/day, 28.228 hours/ns, 9.841 timesteps/s 81.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 101.49 | 101.49 | 101.49 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027861 | 0.027861 | 0.027861 | 0.0 | 0.03 Output | 3.34e-05 | 3.34e-05 | 3.34e-05 | 0.0 | 0.00 Modify | 0.095766 | 0.095766 | 0.095766 | 0.0 | 0.09 Other | | 0.01139 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224178.0 ave 224178 max 224178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224178 Ave neighs/atom = 112.08900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.80724481879, Press = -2.42764114419337 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -8434.9961 -8434.9961 -8505.4736 -8505.4736 272.75547 272.75547 23689.31 23689.31 1776.9035 1776.9035 33000 -8435.4439 -8435.4439 -8504.9341 -8504.9341 268.93435 268.93435 23688.438 23688.438 1746.1181 1746.1181 Loop time of 99.7201 on 1 procs for 1000 steps with 2000 atoms Performance: 0.866 ns/day, 27.700 hours/ns, 10.028 timesteps/s 82.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.546 | 99.546 | 99.546 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048649 | 0.048649 | 0.048649 | 0.0 | 0.05 Output | 3.09e-05 | 3.09e-05 | 3.09e-05 | 0.0 | 0.00 Modify | 0.11413 | 0.11413 | 0.11413 | 0.0 | 0.11 Other | | 0.01148 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224238.0 ave 224238 max 224238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224238 Ave neighs/atom = 112.11900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.726596753945, Press = 1.81731196906632 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -8435.4439 -8435.4439 -8504.9341 -8504.9341 268.93435 268.93435 23688.438 23688.438 1746.1181 1746.1181 34000 -8439.0207 -8439.0207 -8507.9431 -8507.9431 266.73703 266.73703 23742.037 23742.037 -2705.6468 -2705.6468 Loop time of 97.4055 on 1 procs for 1000 steps with 2000 atoms Performance: 0.887 ns/day, 27.057 hours/ns, 10.266 timesteps/s 84.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.272 | 97.272 | 97.272 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027648 | 0.027648 | 0.027648 | 0.0 | 0.03 Output | 3.17e-05 | 3.17e-05 | 3.17e-05 | 0.0 | 0.00 Modify | 0.093822 | 0.093822 | 0.093822 | 0.0 | 0.10 Other | | 0.01183 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224186.0 ave 224186 max 224186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224186 Ave neighs/atom = 112.09300 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.662498571477, Press = -1.3227432753463 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -8439.0207 -8439.0207 -8507.9431 -8507.9431 266.73703 266.73703 23742.037 23742.037 -2705.6468 -2705.6468 35000 -8436.4114 -8436.4114 -8506.9062 -8506.9062 272.82205 272.82205 23697.347 23697.347 734.48817 734.48817 Loop time of 100.903 on 1 procs for 1000 steps with 2000 atoms Performance: 0.856 ns/day, 28.029 hours/ns, 9.911 timesteps/s 81.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 100.74 | 100.74 | 100.74 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058619 | 0.058619 | 0.058619 | 0.0 | 0.06 Output | 4.13e-05 | 4.13e-05 | 4.13e-05 | 0.0 | 0.00 Modify | 0.09462 | 0.09462 | 0.09462 | 0.0 | 0.09 Other | | 0.01164 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224174.0 ave 224174 max 224174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224174 Ave neighs/atom = 112.08700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.652509094567, Press = -2.25448986804065 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -8436.4114 -8436.4114 -8506.9062 -8506.9062 272.82205 272.82205 23697.347 23697.347 734.48817 734.48817 36000 -8439.0882 -8439.0882 -8509.186 -8509.186 271.28566 271.28566 23701.136 23701.136 149.61061 149.61061 Loop time of 99.6579 on 1 procs for 1000 steps with 2000 atoms Performance: 0.867 ns/day, 27.683 hours/ns, 10.034 timesteps/s 82.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.484 | 99.484 | 99.484 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032248 | 0.032248 | 0.032248 | 0.0 | 0.03 Output | 3.77e-05 | 3.77e-05 | 3.77e-05 | 0.0 | 0.00 Modify | 0.12986 | 0.12986 | 0.12986 | 0.0 | 0.13 Other | | 0.0118 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224188.0 ave 224188 max 224188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224188 Ave neighs/atom = 112.09400 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.567085853924, Press = -0.157750113094516 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -8439.0882 -8439.0882 -8509.186 -8509.186 271.28566 271.28566 23701.136 23701.136 149.61061 149.61061 37000 -8437.4543 -8437.4543 -8506.8675 -8506.8675 268.63641 268.63641 23719.092 23719.092 -738.17357 -738.17357 Loop time of 99.9182 on 1 procs for 1000 steps with 2000 atoms Performance: 0.865 ns/day, 27.755 hours/ns, 10.008 timesteps/s 81.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.766 | 99.766 | 99.766 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027153 | 0.027153 | 0.027153 | 0.0 | 0.03 Output | 3.12e-05 | 3.12e-05 | 3.12e-05 | 0.0 | 0.00 Modify | 0.11367 | 0.11367 | 0.11367 | 0.0 | 0.11 Other | | 0.01133 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224156.0 ave 224156 max 224156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224156 Ave neighs/atom = 112.07800 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.545290824745, Press = -1.07376197510362 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -8437.4543 -8437.4543 -8506.8675 -8506.8675 268.63641 268.63641 23719.092 23719.092 -738.17357 -738.17357 38000 -8438.9474 -8438.9474 -8508.0299 -8508.0299 267.35658 267.35658 23703.071 23703.071 176.14438 176.14438 Loop time of 98.1777 on 1 procs for 1000 steps with 2000 atoms Performance: 0.880 ns/day, 27.272 hours/ns, 10.186 timesteps/s 83.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 98.044 | 98.044 | 98.044 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02731 | 0.02731 | 0.02731 | 0.0 | 0.03 Output | 3.13e-05 | 3.13e-05 | 3.13e-05 | 0.0 | 0.00 Modify | 0.095154 | 0.095154 | 0.095154 | 0.0 | 0.10 Other | | 0.01162 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224168.0 ave 224168 max 224168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224168 Ave neighs/atom = 112.08400 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.503126089412, Press = -3.14861252656657 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -8438.9474 -8438.9474 -8508.0299 -8508.0299 267.35658 267.35658 23703.071 23703.071 176.14438 176.14438 39000 -8435.497 -8435.497 -8505.9717 -8505.9717 272.74432 272.74432 23663.017 23663.017 3479.7609 3479.7609 Loop time of 98.3306 on 1 procs for 1000 steps with 2000 atoms Performance: 0.879 ns/day, 27.314 hours/ns, 10.170 timesteps/s 83.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 98.181 | 98.181 | 98.181 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027591 | 0.027591 | 0.027591 | 0.0 | 0.03 Output | 3.16e-05 | 3.16e-05 | 3.16e-05 | 0.0 | 0.00 Modify | 0.10974 | 0.10974 | 0.10974 | 0.0 | 0.11 Other | | 0.01231 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224184.0 ave 224184 max 224184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224184 Ave neighs/atom = 112.09200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.516377820506, Press = 0.968652789762932 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -8435.497 -8435.497 -8505.9717 -8505.9717 272.74432 272.74432 23663.017 23663.017 3479.7609 3479.7609 40000 -8439.8554 -8439.8554 -8507.0909 -8507.0909 260.20845 260.20845 23735.862 23735.862 -2076.7198 -2076.7198 Loop time of 95.1501 on 1 procs for 1000 steps with 2000 atoms Performance: 0.908 ns/day, 26.431 hours/ns, 10.510 timesteps/s 86.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 94.995 | 94.995 | 94.995 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047895 | 0.047895 | 0.047895 | 0.0 | 0.05 Output | 3.17e-05 | 3.17e-05 | 3.17e-05 | 0.0 | 0.00 Modify | 0.093766 | 0.093766 | 0.093766 | 0.0 | 0.10 Other | | 0.01296 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224246.0 ave 224246 max 224246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224246 Ave neighs/atom = 112.12300 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.447164122713, Press = -0.164930920086678 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -8439.8554 -8439.8554 -8507.0909 -8507.0909 260.20845 260.20845 23735.862 23735.862 -2076.7198 -2076.7198 41000 -8436.2928 -8436.2928 -8508.8376 -8508.8376 280.75612 280.75612 23706.09 23706.09 -135.23621 -135.23621 Loop time of 101.521 on 1 procs for 1000 steps with 2000 atoms Performance: 0.851 ns/day, 28.200 hours/ns, 9.850 timesteps/s 80.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 101.34 | 101.34 | 101.34 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047816 | 0.047816 | 0.047816 | 0.0 | 0.05 Output | 3.19e-05 | 3.19e-05 | 3.19e-05 | 0.0 | 0.00 Modify | 0.096288 | 0.096288 | 0.096288 | 0.0 | 0.09 Other | | 0.03231 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224164.0 ave 224164 max 224164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224164 Ave neighs/atom = 112.08200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.418380602314, Press = -2.00412567471791 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -8436.2928 -8436.2928 -8508.8376 -8508.8376 280.75612 280.75612 23706.09 23706.09 -135.23621 -135.23621 42000 -8439.5015 -8439.5015 -8508.0857 -8508.0857 265.42776 265.42776 23685.884 23685.884 1348.6898 1348.6898 Loop time of 98.9264 on 1 procs for 1000 steps with 2000 atoms Performance: 0.873 ns/day, 27.480 hours/ns, 10.109 timesteps/s 83.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 98.754 | 98.754 | 98.754 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047213 | 0.047213 | 0.047213 | 0.0 | 0.05 Output | 3.1e-05 | 3.1e-05 | 3.1e-05 | 0.0 | 0.00 Modify | 0.11423 | 0.11423 | 0.11423 | 0.0 | 0.12 Other | | 0.01134 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224184.0 ave 224184 max 224184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224184 Ave neighs/atom = 112.09200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${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 23708.6437204709 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0