# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 2.8169555217027673*${_u_distance} variable latticeconst_converted equal 2.8169555217027673*1 lattice bcc ${latticeconst_converted} lattice bcc 2.81695552170277 Lattice spacing in x,y,z = 2.81696 2.81696 2.81696 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (28.1696 28.1696 28.1696) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000437975 secs variable mass_converted equal 55.845*${_u_mass} variable mass_converted equal 55.845*1 kim_interactions Fe #=== BEGIN kim_interactions ================================== pair_style kim EAM_Dynamo_MendelevBorovikov_2020_FeNiCr__MO_922363340570_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 22353.2136586035 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 22353.2136586035/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 22353.2136586035/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 22353.2136586035/(1*1*${_u_distance}) variable V0_metal equal 22353.2136586035/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 22353.2136586035*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 22353.2136586035 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 313.15*${_u_temperature} variable temp_converted equal 313.15*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 313.15 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 313.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "313.15 - 0.2" variable T_up equal "313.15 + 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -7872.3953 -7872.3953 -7953.3104 -7953.3104 313.15 313.15 22353.214 22353.214 3866.3986 3866.3986 1000 -7841.7261 -7841.7261 -7919.8415 -7919.8415 302.31483 302.31483 23242.657 23242.657 819.50678 819.50678 Loop time of 10.1312 on 1 procs for 1000 steps with 2000 atoms Performance: 8.528 ns/day, 2.814 hours/ns, 98.705 timesteps/s 75.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9513 | 9.9513 | 9.9513 | 0.0 | 98.22 Neigh | 0.0069439 | 0.0069439 | 0.0069439 | 0.0 | 0.07 Comm | 0.037251 | 0.037251 | 0.037251 | 0.0 | 0.37 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.12489 | 0.12489 | 0.12489 | 0.0 | 1.23 Other | | 0.01085 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 342266 ave 342266 max 342266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 342266 Ave neighs/atom = 171.133 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -7841.7261 -7841.7261 -7919.8415 -7919.8415 302.31483 302.31483 23242.657 23242.657 819.50678 819.50678 2000 -7838.1524 -7838.1524 -7920.0654 -7920.0654 317.01173 317.01173 23252.299 23252.299 395.38308 395.38308 Loop time of 10.3489 on 1 procs for 1000 steps with 2000 atoms Performance: 8.349 ns/day, 2.875 hours/ns, 96.629 timesteps/s 74.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.145 | 10.145 | 10.145 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047344 | 0.047344 | 0.047344 | 0.0 | 0.46 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.1293 | 0.1293 | 0.1293 | 0.0 | 1.25 Other | | 0.02728 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 344082 ave 344082 max 344082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 344082 Ave neighs/atom = 172.041 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -7838.1524 -7838.1524 -7920.0654 -7920.0654 317.01173 317.01173 23252.299 23252.299 395.38308 395.38308 3000 -7836.8734 -7836.8734 -7918.3306 -7918.3306 315.2476 315.2476 23257.788 23257.788 952.80198 952.80198 Loop time of 9.33153 on 1 procs for 1000 steps with 2000 atoms Performance: 9.259 ns/day, 2.592 hours/ns, 107.164 timesteps/s 82.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1908 | 9.1908 | 9.1908 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034131 | 0.034131 | 0.034131 | 0.0 | 0.37 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.095526 | 0.095526 | 0.095526 | 0.0 | 1.02 Other | | 0.01107 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343596 ave 343596 max 343596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343596 Ave neighs/atom = 171.798 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -7836.8734 -7836.8734 -7918.3306 -7918.3306 315.2476 315.2476 23257.788 23257.788 952.80198 952.80198 4000 -7839.4301 -7839.4301 -7919.8838 -7919.8838 311.36414 311.36414 23260.66 23260.66 76.6899 76.6899 Loop time of 10.4431 on 1 procs for 1000 steps with 2000 atoms Performance: 8.273 ns/day, 2.901 hours/ns, 95.757 timesteps/s 74.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.272 | 10.272 | 10.272 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043469 | 0.043469 | 0.043469 | 0.0 | 0.42 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.0951 | 0.0951 | 0.0951 | 0.0 | 0.91 Other | | 0.03231 | | | 0.31 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343888 ave 343888 max 343888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343888 Ave neighs/atom = 171.944 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -7839.4301 -7839.4301 -7919.8838 -7919.8838 311.36414 311.36414 23260.66 23260.66 76.6899 76.6899 5000 -7837.5357 -7837.5357 -7918.6192 -7918.6192 313.80166 313.80166 23248.68 23248.68 1453.5834 1453.5834 Loop time of 9.82501 on 1 procs for 1000 steps with 2000 atoms Performance: 8.794 ns/day, 2.729 hours/ns, 101.781 timesteps/s 78.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6962 | 9.6962 | 9.6962 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034454 | 0.034454 | 0.034454 | 0.0 | 0.35 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.083409 | 0.083409 | 0.083409 | 0.0 | 0.85 Other | | 0.01095 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343614 ave 343614 max 343614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343614 Ave neighs/atom = 171.807 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 317.453019314778, Press = -524.510441446356 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -7837.5357 -7837.5357 -7918.6192 -7918.6192 313.80166 313.80166 23248.68 23248.68 1453.5834 1453.5834 6000 -7838.8221 -7838.8221 -7920.4871 -7920.4871 316.05171 316.05171 23270.537 23270.537 -1431.0117 -1431.0117 Loop time of 10.1311 on 1 procs for 1000 steps with 2000 atoms Performance: 8.528 ns/day, 2.814 hours/ns, 98.706 timesteps/s 75.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9558 | 9.9558 | 9.9558 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046057 | 0.046057 | 0.046057 | 0.0 | 0.45 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.10519 | 0.10519 | 0.10519 | 0.0 | 1.04 Other | | 0.02402 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343960 ave 343960 max 343960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343960 Ave neighs/atom = 171.98 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.695369535347, Press = -35.8787674620678 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -7838.8221 -7838.8221 -7920.4871 -7920.4871 316.05171 316.05171 23270.537 23270.537 -1431.0117 -1431.0117 7000 -7838.9606 -7838.9606 -7920.3229 -7920.3229 314.88037 314.88037 23257.39 23257.39 -13.621486 -13.621486 Loop time of 10.3725 on 1 procs for 1000 steps with 2000 atoms Performance: 8.330 ns/day, 2.881 hours/ns, 96.408 timesteps/s 73.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.188 | 10.188 | 10.188 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061351 | 0.061351 | 0.061351 | 0.0 | 0.59 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.099481 | 0.099481 | 0.099481 | 0.0 | 0.96 Other | | 0.02388 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343708 ave 343708 max 343708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343708 Ave neighs/atom = 171.854 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.086397256081, Press = -27.9135606263949 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -7838.9606 -7838.9606 -7920.3229 -7920.3229 314.88037 314.88037 23257.39 23257.39 -13.621486 -13.621486 8000 -7840.2123 -7840.2123 -7920.313 -7920.313 309.99834 309.99834 23197.057 23197.057 3444.7345 3444.7345 Loop time of 9.883 on 1 procs for 1000 steps with 2000 atoms Performance: 8.742 ns/day, 2.745 hours/ns, 101.184 timesteps/s 76.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7128 | 9.7128 | 9.7128 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03387 | 0.03387 | 0.03387 | 0.0 | 0.34 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12541 | 0.12541 | 0.12541 | 0.0 | 1.27 Other | | 0.01085 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343796 ave 343796 max 343796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343796 Ave neighs/atom = 171.898 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.37345383548, Press = -25.931977646809 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -7840.2123 -7840.2123 -7920.313 -7920.313 309.99834 309.99834 23197.057 23197.057 3444.7345 3444.7345 9000 -7836.8403 -7836.8403 -7918.3208 -7918.3208 315.33801 315.33801 23299.453 23299.453 -1229.5524 -1229.5524 Loop time of 9.63429 on 1 procs for 1000 steps with 2000 atoms Performance: 8.968 ns/day, 2.676 hours/ns, 103.796 timesteps/s 78.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5029 | 9.5029 | 9.5029 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033636 | 0.033636 | 0.033636 | 0.0 | 0.35 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.086853 | 0.086853 | 0.086853 | 0.0 | 0.90 Other | | 0.01088 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 344312 ave 344312 max 344312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 344312 Ave neighs/atom = 172.156 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.813878469866, Press = -16.7325463684687 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -7836.8403 -7836.8403 -7918.3208 -7918.3208 315.33801 315.33801 23299.453 23299.453 -1229.5524 -1229.5524 10000 -7840.2163 -7840.2163 -7921.9142 -7921.9142 316.17933 316.17933 23225.874 23225.874 2114.4853 2114.4853 Loop time of 10.5107 on 1 procs for 1000 steps with 2000 atoms Performance: 8.220 ns/day, 2.920 hours/ns, 95.141 timesteps/s 73.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.259 | 10.259 | 10.259 | 0.0 | 97.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034251 | 0.034251 | 0.034251 | 0.0 | 0.33 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.19748 | 0.19748 | 0.19748 | 0.0 | 1.88 Other | | 0.01987 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343498 ave 343498 max 343498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343498 Ave neighs/atom = 171.749 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.399181634021, Press = -1.65159655232547 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -7840.2163 -7840.2163 -7921.9142 -7921.9142 316.17933 316.17933 23225.874 23225.874 2114.4853 2114.4853 11000 -7839.2682 -7839.2682 -7919.3722 -7919.3722 310.01068 310.01068 23234.147 23234.147 1197.569 1197.569 Loop time of 9.42449 on 1 procs for 1000 steps with 2000 atoms Performance: 9.168 ns/day, 2.618 hours/ns, 106.107 timesteps/s 83.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2492 | 9.2492 | 9.2492 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036975 | 0.036975 | 0.036975 | 0.0 | 0.39 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.12723 | 0.12723 | 0.12723 | 0.0 | 1.35 Other | | 0.01104 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343870 ave 343870 max 343870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343870 Ave neighs/atom = 171.935 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.186373488974, Press = -15.9123499085028 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -7839.2682 -7839.2682 -7919.3722 -7919.3722 310.01068 310.01068 23234.147 23234.147 1197.569 1197.569 12000 -7837.7784 -7837.7784 -7918.6043 -7918.6043 312.80448 312.80448 23290.471 23290.471 -1549.7833 -1549.7833 Loop time of 9.52742 on 1 procs for 1000 steps with 2000 atoms Performance: 9.069 ns/day, 2.647 hours/ns, 104.960 timesteps/s 81.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3788 | 9.3788 | 9.3788 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037322 | 0.037322 | 0.037322 | 0.0 | 0.39 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.10035 | 0.10035 | 0.10035 | 0.0 | 1.05 Other | | 0.01091 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 344066 ave 344066 max 344066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 344066 Ave neighs/atom = 172.033 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.115171444073, Press = -6.8200814941568 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -7837.7784 -7837.7784 -7918.6043 -7918.6043 312.80448 312.80448 23290.471 23290.471 -1549.7833 -1549.7833 13000 -7842.4083 -7842.4083 -7920.7839 -7920.7839 303.32168 303.32168 23248.678 23248.678 -439.396 -439.396 Loop time of 10.0314 on 1 procs for 1000 steps with 2000 atoms Performance: 8.613 ns/day, 2.786 hours/ns, 99.687 timesteps/s 77.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8467 | 9.8467 | 9.8467 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038777 | 0.038777 | 0.038777 | 0.0 | 0.39 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.13468 | 0.13468 | 0.13468 | 0.0 | 1.34 Other | | 0.01124 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343548 ave 343548 max 343548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343548 Ave neighs/atom = 171.774 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.737528293256, Press = -0.0315524411933966 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -7842.4083 -7842.4083 -7920.7839 -7920.7839 303.32168 303.32168 23248.678 23248.678 -439.396 -439.396 14000 -7837.2993 -7837.2993 -7917.0497 -7917.0497 308.64224 308.64224 23307.505 23307.505 -2042.5873 -2042.5873 Loop time of 9.54021 on 1 procs for 1000 steps with 2000 atoms Performance: 9.056 ns/day, 2.650 hours/ns, 104.820 timesteps/s 81.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4071 | 9.4071 | 9.4071 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034331 | 0.034331 | 0.034331 | 0.0 | 0.36 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.087678 | 0.087678 | 0.087678 | 0.0 | 0.92 Other | | 0.01107 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343856 ave 343856 max 343856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343856 Ave neighs/atom = 171.928 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.646047123801, Press = -10.5322234456862 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -7837.2993 -7837.2993 -7917.0497 -7917.0497 308.64224 308.64224 23307.505 23307.505 -2042.5873 -2042.5873 15000 -7839.4222 -7839.4222 -7920.4504 -7920.4504 313.5876 313.5876 23260.105 23260.105 -920.04666 -920.04666 Loop time of 8.95591 on 1 procs for 1000 steps with 2000 atoms Performance: 9.647 ns/day, 2.488 hours/ns, 111.658 timesteps/s 84.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7859 | 8.7859 | 8.7859 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033968 | 0.033968 | 0.033968 | 0.0 | 0.38 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.12506 | 0.12506 | 0.12506 | 0.0 | 1.40 Other | | 0.01092 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343332 ave 343332 max 343332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343332 Ave neighs/atom = 171.666 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.716125185337, Press = -0.22542475584254 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -7839.4222 -7839.4222 -7920.4504 -7920.4504 313.5876 313.5876 23260.105 23260.105 -920.04666 -920.04666 16000 -7837.2856 -7837.2856 -7920.7106 -7920.7106 322.8634 322.8634 23272.275 23272.275 -665.3475 -665.3475 Loop time of 9.45921 on 1 procs for 1000 steps with 2000 atoms Performance: 9.134 ns/day, 2.628 hours/ns, 105.717 timesteps/s 81.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2446 | 9.2446 | 9.2446 | 0.0 | 97.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035321 | 0.035321 | 0.035321 | 0.0 | 0.37 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.15273 | 0.15273 | 0.15273 | 0.0 | 1.61 Other | | 0.02649 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343816 ave 343816 max 343816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343816 Ave neighs/atom = 171.908 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.711212180229, Press = -2.38902798176686 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -7837.2856 -7837.2856 -7920.7106 -7920.7106 322.8634 322.8634 23272.275 23272.275 -665.3475 -665.3475 17000 -7834.9672 -7834.9672 -7917.5275 -7917.5275 319.51678 319.51678 23199.064 23199.064 4865.9294 4865.9294 Loop time of 8.79828 on 1 procs for 1000 steps with 2000 atoms Performance: 9.820 ns/day, 2.444 hours/ns, 113.659 timesteps/s 86.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6244 | 8.6244 | 8.6244 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049555 | 0.049555 | 0.049555 | 0.0 | 0.56 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.10043 | 0.10043 | 0.10043 | 0.0 | 1.14 Other | | 0.02384 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343732 ave 343732 max 343732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343732 Ave neighs/atom = 171.866 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.741369275256, Press = 0.166361498988176 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -7834.9672 -7834.9672 -7917.5275 -7917.5275 319.51678 319.51678 23199.064 23199.064 4865.9294 4865.9294 18000 -7839.7099 -7839.7099 -7920.1246 -7920.1246 311.21326 311.21326 23271.059 23271.059 -1135.0275 -1135.0275 Loop time of 9.05875 on 1 procs for 1000 steps with 2000 atoms Performance: 9.538 ns/day, 2.516 hours/ns, 110.391 timesteps/s 84.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9024 | 8.9024 | 8.9024 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046753 | 0.046753 | 0.046753 | 0.0 | 0.52 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.085723 | 0.085723 | 0.085723 | 0.0 | 0.95 Other | | 0.02389 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 344066 ave 344066 max 344066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 344066 Ave neighs/atom = 172.033 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.943855530985, Press = -4.01180289925343 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -7839.7099 -7839.7099 -7920.1246 -7920.1246 311.21326 311.21326 23271.059 23271.059 -1135.0275 -1135.0275 19000 -7837.6165 -7837.6165 -7917.6671 -7917.6671 309.80391 309.80391 23257.694 23257.694 338.37301 338.37301 Loop time of 8.30319 on 1 procs for 1000 steps with 2000 atoms Performance: 10.406 ns/day, 2.306 hours/ns, 120.436 timesteps/s 92.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1447 | 8.1447 | 8.1447 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03435 | 0.03435 | 0.03435 | 0.0 | 0.41 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.11307 | 0.11307 | 0.11307 | 0.0 | 1.36 Other | | 0.01107 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343630 ave 343630 max 343630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343630 Ave neighs/atom = 171.815 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.183216490243, Press = 1.45476395668199 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -7837.6165 -7837.6165 -7917.6671 -7917.6671 309.80391 309.80391 23257.694 23257.694 338.37301 338.37301 20000 -7838.0878 -7838.0878 -7919.9544 -7919.9544 316.8322 316.8322 23234.231 23234.231 916.85783 916.85783 Loop time of 8.14478 on 1 procs for 1000 steps with 2000 atoms Performance: 10.608 ns/day, 2.262 hours/ns, 122.778 timesteps/s 92.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0059 | 8.0059 | 8.0059 | 0.0 | 98.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041829 | 0.041829 | 0.041829 | 0.0 | 0.51 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.086102 | 0.086102 | 0.086102 | 0.0 | 1.06 Other | | 0.01093 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343816 ave 343816 max 343816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343816 Ave neighs/atom = 171.908 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.168569515427, Press = -7.91854307106364 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -7838.0878 -7838.0878 -7919.9544 -7919.9544 316.8322 316.8322 23234.231 23234.231 916.85783 916.85783 21000 -7839.5557 -7839.5557 -7920.2119 -7920.2119 312.14782 312.14782 23273.848 23273.848 -1627.7344 -1627.7344 Loop time of 7.98271 on 1 procs for 1000 steps with 2000 atoms Performance: 10.823 ns/day, 2.217 hours/ns, 125.271 timesteps/s 95.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8518 | 7.8518 | 7.8518 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033799 | 0.033799 | 0.033799 | 0.0 | 0.42 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.086239 | 0.086239 | 0.086239 | 0.0 | 1.08 Other | | 0.01081 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343956 ave 343956 max 343956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343956 Ave neighs/atom = 171.978 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.277103848487, Press = 1.77275590269815 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -7839.5557 -7839.5557 -7920.2119 -7920.2119 312.14782 312.14782 23273.848 23273.848 -1627.7344 -1627.7344 22000 -7840.5671 -7840.5671 -7920.1194 -7920.1194 307.87537 307.87537 23200.001 23200.001 2896.6315 2896.6315 Loop time of 7.97998 on 1 procs for 1000 steps with 2000 atoms Performance: 10.827 ns/day, 2.217 hours/ns, 125.314 timesteps/s 95.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.849 | 7.849 | 7.849 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033694 | 0.033694 | 0.033694 | 0.0 | 0.42 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.086286 | 0.086286 | 0.086286 | 0.0 | 1.08 Other | | 0.01093 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343652 ave 343652 max 343652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343652 Ave neighs/atom = 171.826 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.378764936489, Press = -1.18105559229001 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -7840.5671 -7840.5671 -7920.1194 -7920.1194 307.87537 307.87537 23200.001 23200.001 2896.6315 2896.6315 23000 -7836.9048 -7836.9048 -7919.1038 -7919.1038 318.11841 318.11841 23283.937 23283.937 -1214.6663 -1214.6663 Loop time of 8.23415 on 1 procs for 1000 steps with 2000 atoms Performance: 10.493 ns/day, 2.287 hours/ns, 121.445 timesteps/s 89.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1041 | 8.1041 | 8.1041 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03362 | 0.03362 | 0.03362 | 0.0 | 0.41 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.085691 | 0.085691 | 0.085691 | 0.0 | 1.04 Other | | 0.01066 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 344166 ave 344166 max 344166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 344166 Ave neighs/atom = 172.083 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.252665925262, Press = -3.77300699815766 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -7836.9048 -7836.9048 -7919.1038 -7919.1038 318.11841 318.11841 23283.937 23283.937 -1214.6663 -1214.6663 24000 -7841.9622 -7841.9622 -7921.8629 -7921.8629 309.2241 309.2241 23276.751 23276.751 -2740.6696 -2740.6696 Loop time of 8.43721 on 1 procs for 1000 steps with 2000 atoms Performance: 10.240 ns/day, 2.344 hours/ns, 118.523 timesteps/s 90.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2703 | 8.2703 | 8.2703 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049252 | 0.049252 | 0.049252 | 0.0 | 0.58 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.1068 | 0.1068 | 0.1068 | 0.0 | 1.27 Other | | 0.01088 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343572 ave 343572 max 343572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343572 Ave neighs/atom = 171.786 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.197724987643, Press = -0.394489659381793 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -7841.9622 -7841.9622 -7921.8629 -7921.8629 309.2241 309.2241 23276.751 23276.751 -2740.6696 -2740.6696 25000 -7840.0256 -7840.0256 -7919.8947 -7919.8947 309.10152 309.10152 23235.819 23235.819 892.47564 892.47564 Loop time of 8.13242 on 1 procs for 1000 steps with 2000 atoms Performance: 10.624 ns/day, 2.259 hours/ns, 122.965 timesteps/s 93.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0004 | 8.0004 | 8.0004 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034412 | 0.034412 | 0.034412 | 0.0 | 0.42 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.086682 | 0.086682 | 0.086682 | 0.0 | 1.07 Other | | 0.01085 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343610 ave 343610 max 343610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343610 Ave neighs/atom = 171.805 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.179737265858, Press = 0.467159127934849 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -7840.0256 -7840.0256 -7919.8947 -7919.8947 309.10152 309.10152 23235.819 23235.819 892.47564 892.47564 26000 -7838.9867 -7838.9867 -7919.8546 -7919.8546 312.96701 312.96701 23283.932 23283.932 -1725.556 -1725.556 Loop time of 8.33663 on 1 procs for 1000 steps with 2000 atoms Performance: 10.364 ns/day, 2.316 hours/ns, 119.953 timesteps/s 90.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1928 | 8.1928 | 8.1928 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03384 | 0.03384 | 0.03384 | 0.0 | 0.41 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.099095 | 0.099095 | 0.099095 | 0.0 | 1.19 Other | | 0.01084 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343966 ave 343966 max 343966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343966 Ave neighs/atom = 171.983 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.238426110091, Press = 2.54332029423742 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -7838.9867 -7838.9867 -7919.8546 -7919.8546 312.96701 312.96701 23283.932 23283.932 -1725.556 -1725.556 27000 -7838.6525 -7838.6525 -7919.0314 -7919.0314 311.07456 311.07456 23184.895 23184.895 4200.1669 4200.1669 Loop time of 8.47385 on 1 procs for 1000 steps with 2000 atoms Performance: 10.196 ns/day, 2.354 hours/ns, 118.010 timesteps/s 91.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3318 | 8.3318 | 8.3318 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040796 | 0.040796 | 0.040796 | 0.0 | 0.48 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.090164 | 0.090164 | 0.090164 | 0.0 | 1.06 Other | | 0.01104 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343578 ave 343578 max 343578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343578 Ave neighs/atom = 171.789 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.122826575318, Press = 0.277025151352212 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -7838.6525 -7838.6525 -7919.0314 -7919.0314 311.07456 311.07456 23184.895 23184.895 4200.1669 4200.1669 28000 -7843.4146 -7843.4146 -7921.7282 -7921.7282 303.08179 303.08179 23226.635 23226.635 1501.8899 1501.8899 Loop time of 8.34794 on 1 procs for 1000 steps with 2000 atoms Performance: 10.350 ns/day, 2.319 hours/ns, 119.790 timesteps/s 91.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2026 | 8.2026 | 8.2026 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046941 | 0.046941 | 0.046941 | 0.0 | 0.56 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.087556 | 0.087556 | 0.087556 | 0.0 | 1.05 Other | | 0.01082 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 344570 ave 344570 max 344570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 344570 Ave neighs/atom = 172.285 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.05023221951, Press = -1.03300657123715 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -7843.4146 -7843.4146 -7921.7282 -7921.7282 303.08179 303.08179 23226.635 23226.635 1501.8899 1501.8899 29000 -7838.1694 -7838.1694 -7918.8519 -7918.8519 312.24938 312.24938 23258.493 23258.493 -575.5662 -575.5662 Loop time of 8.38353 on 1 procs for 1000 steps with 2000 atoms Performance: 10.306 ns/day, 2.329 hours/ns, 119.282 timesteps/s 89.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2486 | 8.2486 | 8.2486 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033697 | 0.033697 | 0.033697 | 0.0 | 0.40 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.090211 | 0.090211 | 0.090211 | 0.0 | 1.08 Other | | 0.01094 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 344176 ave 344176 max 344176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 344176 Ave neighs/atom = 172.088 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.949540521613, Press = -1.26340748422558 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -7838.1694 -7838.1694 -7918.8519 -7918.8519 312.24938 312.24938 23258.493 23258.493 -575.5662 -575.5662 30000 -7839.5439 -7839.5439 -7920.2096 -7920.2096 312.18444 312.18444 23273.16 23273.16 -378.15977 -378.15977 Loop time of 8.31331 on 1 procs for 1000 steps with 2000 atoms Performance: 10.393 ns/day, 2.309 hours/ns, 120.289 timesteps/s 89.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1768 | 8.1768 | 8.1768 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033605 | 0.033605 | 0.033605 | 0.0 | 0.40 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.086041 | 0.086041 | 0.086041 | 0.0 | 1.03 Other | | 0.01679 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343952 ave 343952 max 343952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343952 Ave neighs/atom = 171.976 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.962165473123, Press = 3.11712729932826 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -7839.5439 -7839.5439 -7920.2096 -7920.2096 312.18444 312.18444 23273.16 23273.16 -378.15977 -378.15977 31000 -7837.3129 -7837.3129 -7920.0974 -7920.0974 320.38462 320.38462 23241.638 23241.638 806.09322 806.09322 Loop time of 8.31501 on 1 procs for 1000 steps with 2000 atoms Performance: 10.391 ns/day, 2.310 hours/ns, 120.264 timesteps/s 92.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1569 | 8.1569 | 8.1569 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047168 | 0.047168 | 0.047168 | 0.0 | 0.57 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.09988 | 0.09988 | 0.09988 | 0.0 | 1.20 Other | | 0.01104 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343612 ave 343612 max 343612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343612 Ave neighs/atom = 171.806 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.944130628782, Press = -0.0105739171265169 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -7837.3129 -7837.3129 -7920.0974 -7920.0974 320.38462 320.38462 23241.638 23241.638 806.09322 806.09322 32000 -7837.7333 -7837.7333 -7919.7399 -7919.7399 317.37408 317.37408 23272.181 23272.181 -1065.246 -1065.246 Loop time of 8.39837 on 1 procs for 1000 steps with 2000 atoms Performance: 10.288 ns/day, 2.333 hours/ns, 119.071 timesteps/s 91.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2522 | 8.2522 | 8.2522 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034358 | 0.034358 | 0.034358 | 0.0 | 0.41 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.10069 | 0.10069 | 0.10069 | 0.0 | 1.20 Other | | 0.01106 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343968 ave 343968 max 343968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343968 Ave neighs/atom = 171.984 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.856179726781, Press = -2.52766980797984 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -7837.7333 -7837.7333 -7919.7399 -7919.7399 317.37408 317.37408 23272.181 23272.181 -1065.246 -1065.246 33000 -7840.9543 -7840.9543 -7920.3712 -7920.3712 307.35166 307.35166 23255.706 23255.706 -849.32309 -849.32309 Loop time of 7.76706 on 1 procs for 1000 steps with 2000 atoms Performance: 11.124 ns/day, 2.158 hours/ns, 128.749 timesteps/s 97.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6359 | 7.6359 | 7.6359 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034233 | 0.034233 | 0.034233 | 0.0 | 0.44 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.08603 | 0.08603 | 0.08603 | 0.0 | 1.11 Other | | 0.01083 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343676 ave 343676 max 343676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343676 Ave neighs/atom = 171.838 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.797129654693, Press = -0.493100574313336 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -7840.9543 -7840.9543 -7920.3712 -7920.3712 307.35166 307.35166 23255.706 23255.706 -849.32309 -849.32309 34000 -7836.7744 -7836.7744 -7918.6387 -7918.6387 316.82341 316.82341 23282.615 23282.615 -2202.5032 -2202.5032 Loop time of 7.47564 on 1 procs for 1000 steps with 2000 atoms Performance: 11.558 ns/day, 2.077 hours/ns, 133.768 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3444 | 7.3444 | 7.3444 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033603 | 0.033603 | 0.033603 | 0.0 | 0.45 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.08698 | 0.08698 | 0.08698 | 0.0 | 1.16 Other | | 0.01068 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343868 ave 343868 max 343868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343868 Ave neighs/atom = 171.934 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.815085714829, Press = 0.403600043019107 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -7836.7744 -7836.7744 -7918.6387 -7918.6387 316.82341 316.82341 23282.615 23282.615 -2202.5032 -2202.5032 35000 -7840.359 -7840.359 -7920.3171 -7920.3171 309.44599 309.44599 23228.502 23228.502 2027.5493 2027.5493 Loop time of 7.56577 on 1 procs for 1000 steps with 2000 atoms Performance: 11.420 ns/day, 2.102 hours/ns, 132.174 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4345 | 7.4345 | 7.4345 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034138 | 0.034138 | 0.034138 | 0.0 | 0.45 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.086276 | 0.086276 | 0.086276 | 0.0 | 1.14 Other | | 0.01081 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343906 ave 343906 max 343906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343906 Ave neighs/atom = 171.953 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.904867291265, Press = 2.65450157195149 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -7840.359 -7840.359 -7920.3171 -7920.3171 309.44599 309.44599 23228.502 23228.502 2027.5493 2027.5493 36000 -7841.3558 -7841.3558 -7920.6608 -7920.6608 306.91877 306.91877 23257.827 23257.827 -479.6088 -479.6088 Loop time of 7.42005 on 1 procs for 1000 steps with 2000 atoms Performance: 11.644 ns/day, 2.061 hours/ns, 134.770 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2904 | 7.2904 | 7.2904 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033384 | 0.033384 | 0.033384 | 0.0 | 0.45 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.085359 | 0.085359 | 0.085359 | 0.0 | 1.15 Other | | 0.01088 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 344112 ave 344112 max 344112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 344112 Ave neighs/atom = 172.056 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.937151092154, Press = -2.24111559876812 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -7841.3558 -7841.3558 -7920.6608 -7920.6608 306.91877 306.91877 23257.827 23257.827 -479.6088 -479.6088 37000 -7837.2346 -7837.2346 -7919.2062 -7919.2062 317.23867 317.23867 23314.559 23314.559 -3563.1172 -3563.1172 Loop time of 7.60214 on 1 procs for 1000 steps with 2000 atoms Performance: 11.365 ns/day, 2.112 hours/ns, 131.542 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4709 | 7.4709 | 7.4709 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033815 | 0.033815 | 0.033815 | 0.0 | 0.44 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.086496 | 0.086496 | 0.086496 | 0.0 | 1.14 Other | | 0.01094 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343880 ave 343880 max 343880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343880 Ave neighs/atom = 171.94 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.010083982932, Press = -1.20392093295087 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -7837.2346 -7837.2346 -7919.2062 -7919.2062 317.23867 317.23867 23314.559 23314.559 -3563.1172 -3563.1172 38000 -7835.9358 -7835.9358 -7919.3083 -7919.3083 322.66028 322.66028 23285.952 23285.952 -1220.3138 -1220.3138 Loop time of 7.62589 on 1 procs for 1000 steps with 2000 atoms Performance: 11.330 ns/day, 2.118 hours/ns, 131.132 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4938 | 7.4938 | 7.4938 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034355 | 0.034355 | 0.034355 | 0.0 | 0.45 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.086781 | 0.086781 | 0.086781 | 0.0 | 1.14 Other | | 0.01089 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343308 ave 343308 max 343308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343308 Ave neighs/atom = 171.654 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.059132385146, Press = 3.85027637962797 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -7835.9358 -7835.9358 -7919.3083 -7919.3083 322.66028 322.66028 23285.952 23285.952 -1220.3138 -1220.3138 39000 -7839.7359 -7839.7359 -7921.2717 -7921.2717 315.55197 315.55197 23198.124 23198.124 3290.3536 3290.3536 Loop time of 7.52924 on 1 procs for 1000 steps with 2000 atoms Performance: 11.475 ns/day, 2.091 hours/ns, 132.816 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3988 | 7.3988 | 7.3988 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033727 | 0.033727 | 0.033727 | 0.0 | 0.45 Output | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.00 Modify | 0.08575 | 0.08575 | 0.08575 | 0.0 | 1.14 Other | | 0.01089 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343650 ave 343650 max 343650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343650 Ave neighs/atom = 171.825 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.096800105702, Press = 0.436930727175644 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -7839.7359 -7839.7359 -7921.2717 -7921.2717 315.55197 315.55197 23198.124 23198.124 3290.3536 3290.3536 40000 -7838.8269 -7838.8269 -7920.1415 -7920.1415 314.696 314.696 23265.051 23265.051 -586.56909 -586.56909 Loop time of 7.60399 on 1 procs for 1000 steps with 2000 atoms Performance: 11.362 ns/day, 2.112 hours/ns, 131.510 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4732 | 7.4732 | 7.4732 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033873 | 0.033873 | 0.033873 | 0.0 | 0.45 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.086078 | 0.086078 | 0.086078 | 0.0 | 1.13 Other | | 0.01084 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 344214 ave 344214 max 344214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 344214 Ave neighs/atom = 172.107 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.131617762671, Press = -2.76081349556588 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -7838.8269 -7838.8269 -7920.1415 -7920.1415 314.696 314.696 23265.051 23265.051 -586.56909 -586.56909 41000 -7838.7116 -7838.7116 -7919.6667 -7919.6667 313.30459 313.30459 23254.826 23254.826 119.74123 119.74123 Loop time of 7.62307 on 1 procs for 1000 steps with 2000 atoms Performance: 11.334 ns/day, 2.118 hours/ns, 131.181 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4912 | 7.4912 | 7.4912 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034089 | 0.034089 | 0.034089 | 0.0 | 0.45 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.086847 | 0.086847 | 0.086847 | 0.0 | 1.14 Other | | 0.01086 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343896 ave 343896 max 343896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343896 Ave neighs/atom = 171.948 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.127203504688, Press = 0.303950975084846 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -7838.7116 -7838.7116 -7919.6667 -7919.6667 313.30459 313.30459 23254.826 23254.826 119.74123 119.74123 42000 -7842.1103 -7842.1103 -7920.9648 -7920.9648 305.17489 305.17489 23198.771 23198.771 2775.6871 2775.6871 Loop time of 7.59066 on 1 procs for 1000 steps with 2000 atoms Performance: 11.382 ns/day, 2.109 hours/ns, 131.741 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4592 | 7.4592 | 7.4592 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033843 | 0.033843 | 0.033843 | 0.0 | 0.45 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.086633 | 0.086633 | 0.086633 | 0.0 | 1.14 Other | | 0.01092 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343998 ave 343998 max 343998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343998 Ave neighs/atom = 171.999 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.089950487186, Press = 1.34396233638478 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -7842.1103 -7842.1103 -7920.9648 -7920.9648 305.17489 305.17489 23198.771 23198.771 2775.6871 2775.6871 43000 -7836.7948 -7836.7948 -7920.1391 -7920.1391 322.55103 322.55103 23272.499 23272.499 -898.92391 -898.92391 Loop time of 7.38461 on 1 procs for 1000 steps with 2000 atoms Performance: 11.700 ns/day, 2.051 hours/ns, 135.417 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2552 | 7.2552 | 7.2552 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033529 | 0.033529 | 0.033529 | 0.0 | 0.45 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.085107 | 0.085107 | 0.085107 | 0.0 | 1.15 Other | | 0.01073 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 344244 ave 344244 max 344244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 344244 Ave neighs/atom = 172.122 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.00633785171, Press = -1.23508198390421 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -7836.7948 -7836.7948 -7920.1391 -7920.1391 322.55103 322.55103 23272.499 23272.499 -898.92391 -898.92391 44000 -7836.0625 -7836.0625 -7917.2991 -7917.2991 314.39369 314.39369 23273.346 23273.346 -21.364282 -21.364282 Loop time of 7.65983 on 1 procs for 1000 steps with 2000 atoms Performance: 11.280 ns/day, 2.128 hours/ns, 130.551 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5281 | 7.5281 | 7.5281 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033912 | 0.033912 | 0.033912 | 0.0 | 0.44 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.086877 | 0.086877 | 0.086877 | 0.0 | 1.13 Other | | 0.01094 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343644 ave 343644 max 343644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343644 Ave neighs/atom = 171.822 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.975759886423, Press = -0.408566833911557 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -7836.0625 -7836.0625 -7917.2991 -7917.2991 314.39369 314.39369 23273.346 23273.346 -21.364282 -21.364282 45000 -7838.8948 -7838.8948 -7919.8554 -7919.8554 313.32571 313.32571 23261.249 23261.249 380.16824 380.16824 Loop time of 7.6452 on 1 procs for 1000 steps with 2000 atoms Performance: 11.301 ns/day, 2.124 hours/ns, 130.801 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5132 | 7.5132 | 7.5132 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033915 | 0.033915 | 0.033915 | 0.0 | 0.44 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.087078 | 0.087078 | 0.087078 | 0.0 | 1.14 Other | | 0.01097 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343894 ave 343894 max 343894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343894 Ave neighs/atom = 171.947 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${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_T313.15.out" else "print 'not_converged' file output/vol_T313.15.out" print '${V}' file output/vol_T313.15.out 23256.0834850182 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0