# periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 2.863657340407371*${_u_distance} variable latticeconst_converted equal 2.863657340407371*1 lattice bcc ${latticeconst_converted} lattice bcc 2.86365734040737 Lattice spacing in x,y,z = 2.8636573 2.8636573 2.8636573 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (28.636573 28.636573 28.636573) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.001 seconds variable mass_converted equal 55.845*${_u_mass} variable mass_converted equal 55.845*1 kim_interactions Fe #=== BEGIN kim_interactions ================================== pair_style kim MEAM_LAMMPS_KimShinLee_2009_FeMn__MO_058735400462_000 pair_coeff * * Fe #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 55.845 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 23483.5175609808 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23483.5175609808/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23483.5175609808/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 23483.5175609808/(1*1*${_u_distance}) variable V0_metal equal 23483.5175609808/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 23483.5175609808*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 23483.5175609808 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 333.15*${_u_temperature} variable temp_converted equal 333.15*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 333.15 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 333.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "333.15 - 0.2" variable T_up equal "333.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -8493.9171 -8493.9171 -8580 -8580 333.15 333.15 23483.518 23483.518 3915.3602 3915.3602 1000 -8403.2191 -8403.2191 -8485.7345 -8485.7345 319.34322 319.34322 23777.874 23777.874 -774.30946 -774.30946 Loop time of 20.2926 on 1 procs for 1000 steps with 2000 atoms Performance: 4.258 ns/day, 5.637 hours/ns, 49.279 timesteps/s 97.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.172 | 20.172 | 20.172 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025329 | 0.025329 | 0.025329 | 0.0 | 0.12 Output | 4.53e-05 | 4.53e-05 | 4.53e-05 | 0.0 | 0.00 Modify | 0.084735 | 0.084735 | 0.084735 | 0.0 | 0.42 Other | | 0.01034 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -8403.2191 -8403.2191 -8485.7345 -8485.7345 319.34322 319.34322 23777.874 23777.874 -774.30946 -774.30946 2000 -8404.1366 -8404.1366 -8488.8528 -8488.8528 327.86032 327.86032 23787.917 23787.917 -1855.3108 -1855.3108 Loop time of 22.549 on 1 procs for 1000 steps with 2000 atoms Performance: 3.832 ns/day, 6.264 hours/ns, 44.348 timesteps/s 94.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.433 | 22.433 | 22.433 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019673 | 0.019673 | 0.019673 | 0.0 | 0.09 Output | 4.29e-05 | 4.29e-05 | 4.29e-05 | 0.0 | 0.00 Modify | 0.085514 | 0.085514 | 0.085514 | 0.0 | 0.38 Other | | 0.01046 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2963.00 ave 2963 max 2963 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116986.0 ave 116986 max 116986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116986 Ave neighs/atom = 58.493000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -8404.1366 -8404.1366 -8488.8528 -8488.8528 327.86032 327.86032 23787.917 23787.917 -1855.3108 -1855.3108 3000 -8405.2295 -8405.2295 -8486.2363 -8486.2363 313.50468 313.50468 23742.799 23742.799 1602.1027 1602.1027 Loop time of 23.0459 on 1 procs for 1000 steps with 2000 atoms Performance: 3.749 ns/day, 6.402 hours/ns, 43.392 timesteps/s 92.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.928 | 22.928 | 22.928 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01959 | 0.01959 | 0.01959 | 0.0 | 0.09 Output | 5.13e-05 | 5.13e-05 | 5.13e-05 | 0.0 | 0.00 Modify | 0.087117 | 0.087117 | 0.087117 | 0.0 | 0.38 Other | | 0.01061 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2957.00 ave 2957 max 2957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116824.0 ave 116824 max 116824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116824 Ave neighs/atom = 58.412000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -8405.2295 -8405.2295 -8486.2363 -8486.2363 313.50468 313.50468 23742.799 23742.799 1602.1027 1602.1027 4000 -8402.7949 -8402.7949 -8491.5321 -8491.5321 343.42246 343.42246 23735.915 23735.915 1545.7965 1545.7965 Loop time of 23.3837 on 1 procs for 1000 steps with 2000 atoms Performance: 3.695 ns/day, 6.495 hours/ns, 42.765 timesteps/s 91.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.268 | 23.268 | 23.268 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020401 | 0.020401 | 0.020401 | 0.0 | 0.09 Output | 4.42e-05 | 4.42e-05 | 4.42e-05 | 0.0 | 0.00 Modify | 0.084887 | 0.084887 | 0.084887 | 0.0 | 0.36 Other | | 0.01045 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2972.00 ave 2972 max 2972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116906.0 ave 116906 max 116906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116906 Ave neighs/atom = 58.453000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -8402.7949 -8402.7949 -8491.5321 -8491.5321 343.42246 343.42246 23735.915 23735.915 1545.7965 1545.7965 5000 -8405.4713 -8405.4713 -8492.918 -8492.918 338.42746 338.42746 23775.81 23775.81 -1484.0279 -1484.0279 Loop time of 23.4148 on 1 procs for 1000 steps with 2000 atoms Performance: 3.690 ns/day, 6.504 hours/ns, 42.708 timesteps/s 92.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.291 | 23.291 | 23.291 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019716 | 0.019716 | 0.019716 | 0.0 | 0.08 Output | 3e-05 | 3e-05 | 3e-05 | 0.0 | 0.00 Modify | 0.093827 | 0.093827 | 0.093827 | 0.0 | 0.40 Other | | 0.0104 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2957.00 ave 2957 max 2957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116884.0 ave 116884 max 116884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116884 Ave neighs/atom = 58.442000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.271763731063, Press = -406.186639384875 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -8405.4713 -8405.4713 -8492.918 -8492.918 338.42746 338.42746 23775.81 23775.81 -1484.0279 -1484.0279 6000 -8403.0184 -8403.0184 -8490.2576 -8490.2576 337.62463 337.62463 23760.648 23760.648 -3.7148173 -3.7148173 Loop time of 24.4463 on 1 procs for 1000 steps with 2000 atoms Performance: 3.534 ns/day, 6.791 hours/ns, 40.906 timesteps/s 88.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.325 | 24.325 | 24.325 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019586 | 0.019586 | 0.019586 | 0.0 | 0.08 Output | 2.73e-05 | 2.73e-05 | 2.73e-05 | 0.0 | 0.00 Modify | 0.090937 | 0.090937 | 0.090937 | 0.0 | 0.37 Other | | 0.01049 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2961.00 ave 2961 max 2961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116752.0 ave 116752 max 116752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116752 Ave neighs/atom = 58.376000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 331.794216061294, Press = 13.0057102591259 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -8403.0184 -8403.0184 -8490.2576 -8490.2576 337.62463 337.62463 23760.648 23760.648 -3.7148173 -3.7148173 7000 -8404.0415 -8404.0415 -8490.7759 -8490.7759 335.67114 335.67114 23763.668 23763.668 -354.90252 -354.90252 Loop time of 23.5562 on 1 procs for 1000 steps with 2000 atoms Performance: 3.668 ns/day, 6.543 hours/ns, 42.452 timesteps/s 91.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.436 | 23.436 | 23.436 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019695 | 0.019695 | 0.019695 | 0.0 | 0.08 Output | 3.21e-05 | 3.21e-05 | 3.21e-05 | 0.0 | 0.00 Modify | 0.090264 | 0.090264 | 0.090264 | 0.0 | 0.38 Other | | 0.01051 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2962.00 ave 2962 max 2962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116794.0 ave 116794 max 116794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116794 Ave neighs/atom = 58.397000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.874100227255, Press = -16.3591272328663 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -8404.0415 -8404.0415 -8490.7759 -8490.7759 335.67114 335.67114 23763.668 23763.668 -354.90252 -354.90252 8000 -8401.1428 -8401.1428 -8488.6013 -8488.6013 338.47347 338.47347 23787.589 23787.589 -1671.7471 -1671.7471 Loop time of 23.8288 on 1 procs for 1000 steps with 2000 atoms Performance: 3.626 ns/day, 6.619 hours/ns, 41.966 timesteps/s 89.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.675 | 23.675 | 23.675 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019764 | 0.019764 | 0.019764 | 0.0 | 0.08 Output | 3.02e-05 | 3.02e-05 | 3.02e-05 | 0.0 | 0.00 Modify | 0.12074 | 0.12074 | 0.12074 | 0.0 | 0.51 Other | | 0.01274 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2962.00 ave 2962 max 2962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116828.0 ave 116828 max 116828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116828 Ave neighs/atom = 58.414000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.883625912573, Press = 7.39981665763982 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -8401.1428 -8401.1428 -8488.6013 -8488.6013 338.47347 338.47347 23787.589 23787.589 -1671.7471 -1671.7471 9000 -8405.1185 -8405.1185 -8487.9676 -8487.9676 320.63474 320.63474 23733.829 23733.829 2104.7604 2104.7604 Loop time of 23.8894 on 1 procs for 1000 steps with 2000 atoms Performance: 3.617 ns/day, 6.636 hours/ns, 41.860 timesteps/s 89.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.77 | 23.77 | 23.77 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019635 | 0.019635 | 0.019635 | 0.0 | 0.08 Output | 3.11e-05 | 3.11e-05 | 3.11e-05 | 0.0 | 0.00 Modify | 0.08965 | 0.08965 | 0.08965 | 0.0 | 0.38 Other | | 0.01039 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2954.00 ave 2954 max 2954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116888.0 ave 116888 max 116888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116888 Ave neighs/atom = 58.444000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.864809708611, Press = 15.6011555297791 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -8405.1185 -8405.1185 -8487.9676 -8487.9676 320.63474 320.63474 23733.829 23733.829 2104.7604 2104.7604 10000 -8402.8072 -8402.8072 -8488.778 -8488.778 332.71606 332.71606 23733.922 23733.922 2009.2303 2009.2303 Loop time of 24.2794 on 1 procs for 1000 steps with 2000 atoms Performance: 3.559 ns/day, 6.744 hours/ns, 41.187 timesteps/s 88.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.104 | 24.104 | 24.104 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046175 | 0.046175 | 0.046175 | 0.0 | 0.19 Output | 3.64e-05 | 3.64e-05 | 3.64e-05 | 0.0 | 0.00 Modify | 0.10977 | 0.10977 | 0.10977 | 0.0 | 0.45 Other | | 0.01896 | | | 0.08 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2974.00 ave 2974 max 2974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116946.0 ave 116946 max 116946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116946 Ave neighs/atom = 58.473000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.020731828911, Press = -14.2592635125316 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -8402.8072 -8402.8072 -8488.778 -8488.778 332.71606 332.71606 23733.922 23733.922 2009.2303 2009.2303 11000 -8404.0108 -8404.0108 -8490.2925 -8490.2925 333.91908 333.91908 23802.371 23802.371 -3030.3272 -3030.3272 Loop time of 23.1251 on 1 procs for 1000 steps with 2000 atoms Performance: 3.736 ns/day, 6.424 hours/ns, 43.243 timesteps/s 93.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.002 | 23.002 | 23.002 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022399 | 0.022399 | 0.022399 | 0.0 | 0.10 Output | 3.16e-05 | 3.16e-05 | 3.16e-05 | 0.0 | 0.00 Modify | 0.089904 | 0.089904 | 0.089904 | 0.0 | 0.39 Other | | 0.0109 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2975.00 ave 2975 max 2975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116910.0 ave 116910 max 116910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116910 Ave neighs/atom = 58.455000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.110812094333, Press = -8.42949402709565 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -8404.0108 -8404.0108 -8490.2925 -8490.2925 333.91908 333.91908 23802.371 23802.371 -3030.3272 -3030.3272 12000 -8408.5074 -8408.5074 -8492.4204 -8492.4204 324.75224 324.75224 23755.357 23755.357 -161.20346 -161.20346 Loop time of 22.4729 on 1 procs for 1000 steps with 2000 atoms Performance: 3.845 ns/day, 6.242 hours/ns, 44.498 timesteps/s 93.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.347 | 22.347 | 22.347 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020508 | 0.020508 | 0.020508 | 0.0 | 0.09 Output | 2.97e-05 | 2.97e-05 | 2.97e-05 | 0.0 | 0.00 Modify | 0.093594 | 0.093594 | 0.093594 | 0.0 | 0.42 Other | | 0.01187 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2966.00 ave 2966 max 2966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116790.0 ave 116790 max 116790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116790 Ave neighs/atom = 58.395000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.803423164629, Press = 8.97283725646398 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -8408.5074 -8408.5074 -8492.4204 -8492.4204 324.75224 324.75224 23755.357 23755.357 -161.20346 -161.20346 13000 -8404.12 -8404.12 -8488.5906 -8488.5906 326.90978 326.90978 23742.675 23742.675 1447.3373 1447.3373 Loop time of 23.7516 on 1 procs for 1000 steps with 2000 atoms Performance: 3.638 ns/day, 6.598 hours/ns, 42.102 timesteps/s 92.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.629 | 23.629 | 23.629 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019971 | 0.019971 | 0.019971 | 0.0 | 0.08 Output | 3.1e-05 | 3.1e-05 | 3.1e-05 | 0.0 | 0.00 Modify | 0.09208 | 0.09208 | 0.09208 | 0.0 | 0.39 Other | | 0.0109 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2975.00 ave 2975 max 2975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116842.0 ave 116842 max 116842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116842 Ave neighs/atom = 58.421000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.65334436609, Press = -1.73179689636023 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -8404.12 -8404.12 -8488.5906 -8488.5906 326.90978 326.90978 23742.675 23742.675 1447.3373 1447.3373 14000 -8401.9263 -8401.9263 -8490.711 -8490.711 343.60609 343.60609 23776.697 23776.697 -1201.1108 -1201.1108 Loop time of 22.3171 on 1 procs for 1000 steps with 2000 atoms Performance: 3.871 ns/day, 6.199 hours/ns, 44.809 timesteps/s 96.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.19 | 22.19 | 22.19 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019937 | 0.019937 | 0.019937 | 0.0 | 0.09 Output | 3.13e-05 | 3.13e-05 | 3.13e-05 | 0.0 | 0.00 Modify | 0.096365 | 0.096365 | 0.096365 | 0.0 | 0.43 Other | | 0.01056 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2967.00 ave 2967 max 2967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116930.0 ave 116930 max 116930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116930 Ave neighs/atom = 58.465000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.715115373204, Press = -3.97503006678382 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -8401.9263 -8401.9263 -8490.711 -8490.711 343.60609 343.60609 23776.697 23776.697 -1201.1108 -1201.1108 15000 -8406.4963 -8406.4963 -8493.2863 -8493.2863 335.88655 335.88655 23770.821 23770.821 -1139.3751 -1139.3751 Loop time of 23.4536 on 1 procs for 1000 steps with 2000 atoms Performance: 3.684 ns/day, 6.515 hours/ns, 42.637 timesteps/s 92.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.332 | 23.332 | 23.332 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01958 | 0.01958 | 0.01958 | 0.0 | 0.08 Output | 2.9e-05 | 2.9e-05 | 2.9e-05 | 0.0 | 0.00 Modify | 0.090923 | 0.090923 | 0.090923 | 0.0 | 0.39 Other | | 0.01058 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2963.00 ave 2963 max 2963 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116808.0 ave 116808 max 116808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116808 Ave neighs/atom = 58.404000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.566730498839, Press = 1.0520271902717 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -8406.4963 -8406.4963 -8493.2863 -8493.2863 335.88655 335.88655 23770.821 23770.821 -1139.3751 -1139.3751 16000 -8400.6861 -8400.6861 -8488.9115 -8488.9115 341.44114 341.44114 23722.388 23722.388 3080.832 3080.832 Loop time of 22.5324 on 1 procs for 1000 steps with 2000 atoms Performance: 3.834 ns/day, 6.259 hours/ns, 44.380 timesteps/s 94.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.413 | 22.413 | 22.413 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019704 | 0.019704 | 0.019704 | 0.0 | 0.09 Output | 3.04e-05 | 3.04e-05 | 3.04e-05 | 0.0 | 0.00 Modify | 0.089508 | 0.089508 | 0.089508 | 0.0 | 0.40 Other | | 0.01054 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2960.00 ave 2960 max 2960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116790.0 ave 116790 max 116790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116790 Ave neighs/atom = 58.395000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.597738068821, Press = 5.07710511870315 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -8400.6861 -8400.6861 -8488.9115 -8488.9115 341.44114 341.44114 23722.388 23722.388 3080.832 3080.832 17000 -8402.0709 -8402.0709 -8488.2934 -8488.2934 333.69018 333.69018 23737.834 23737.834 1896.2232 1896.2232 Loop time of 22.318 on 1 procs for 1000 steps with 2000 atoms Performance: 3.871 ns/day, 6.199 hours/ns, 44.807 timesteps/s 94.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.188 | 22.188 | 22.188 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028107 | 0.028107 | 0.028107 | 0.0 | 0.13 Output | 3.07e-05 | 3.07e-05 | 3.07e-05 | 0.0 | 0.00 Modify | 0.08949 | 0.08949 | 0.08949 | 0.0 | 0.40 Other | | 0.01226 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2961.00 ave 2961 max 2961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116998.0 ave 116998 max 116998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116998 Ave neighs/atom = 58.499000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.684098043936, Press = -8.65714804938438 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -8402.0709 -8402.0709 -8488.2934 -8488.2934 333.69018 333.69018 23737.834 23737.834 1896.2232 1896.2232 18000 -8404.6873 -8404.6873 -8491.4062 -8491.4062 335.61098 335.61098 23793.627 23793.627 -2640.8705 -2640.8705 Loop time of 22.3384 on 1 procs for 1000 steps with 2000 atoms Performance: 3.868 ns/day, 6.205 hours/ns, 44.766 timesteps/s 95.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.191 | 22.191 | 22.191 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019488 | 0.019488 | 0.019488 | 0.0 | 0.09 Output | 2.79e-05 | 2.79e-05 | 2.79e-05 | 0.0 | 0.00 Modify | 0.11697 | 0.11697 | 0.11697 | 0.0 | 0.52 Other | | 0.01045 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2969.00 ave 2969 max 2969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116914.0 ave 116914 max 116914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116914 Ave neighs/atom = 58.457000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.903064118874, Press = -2.31194004959634 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -8404.6873 -8404.6873 -8491.4062 -8491.4062 335.61098 335.61098 23793.627 23793.627 -2640.8705 -2640.8705 19000 -8399.1279 -8399.1279 -8486.7688 -8486.7688 339.17905 339.17905 23765.072 23765.072 244.78224 244.78224 Loop time of 22.5338 on 1 procs for 1000 steps with 2000 atoms Performance: 3.834 ns/day, 6.259 hours/ns, 44.378 timesteps/s 94.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.414 | 22.414 | 22.414 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01966 | 0.01966 | 0.01966 | 0.0 | 0.09 Output | 3.13e-05 | 3.13e-05 | 3.13e-05 | 0.0 | 0.00 Modify | 0.089868 | 0.089868 | 0.089868 | 0.0 | 0.40 Other | | 0.01035 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2956.00 ave 2956 max 2956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116802.0 ave 116802 max 116802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116802 Ave neighs/atom = 58.401000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.064140915079, Press = 4.01985023293697 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -8399.1279 -8399.1279 -8486.7688 -8486.7688 339.17905 339.17905 23765.072 23765.072 244.78224 244.78224 20000 -8403.7102 -8403.7102 -8491.3091 -8491.3091 339.01664 339.01664 23734.223 23734.223 1557.4224 1557.4224 Loop time of 21.4154 on 1 procs for 1000 steps with 2000 atoms Performance: 4.034 ns/day, 5.949 hours/ns, 46.695 timesteps/s 98.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.296 | 21.296 | 21.296 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019645 | 0.019645 | 0.019645 | 0.0 | 0.09 Output | 3.79e-05 | 3.79e-05 | 3.79e-05 | 0.0 | 0.00 Modify | 0.089738 | 0.089738 | 0.089738 | 0.0 | 0.42 Other | | 0.01035 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2967.00 ave 2967 max 2967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116876.0 ave 116876 max 116876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116876 Ave neighs/atom = 58.438000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.197397906563, Press = -1.10539514885861 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -8403.7102 -8403.7102 -8491.3091 -8491.3091 339.01664 339.01664 23734.223 23734.223 1557.4224 1557.4224 21000 -8404.8347 -8404.8347 -8489.585 -8489.585 327.99251 327.99251 23772.562 23772.562 -758.54431 -758.54431 Loop time of 21.3597 on 1 procs for 1000 steps with 2000 atoms Performance: 4.045 ns/day, 5.933 hours/ns, 46.817 timesteps/s 99.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.24 | 21.24 | 21.24 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019446 | 0.019446 | 0.019446 | 0.0 | 0.09 Output | 5.63e-05 | 5.63e-05 | 5.63e-05 | 0.0 | 0.00 Modify | 0.089703 | 0.089703 | 0.089703 | 0.0 | 0.42 Other | | 0.01057 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2967.00 ave 2967 max 2967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116956.0 ave 116956 max 116956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116956 Ave neighs/atom = 58.478000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.152600025255, Press = -2.5527269373935 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -8404.8347 -8404.8347 -8489.585 -8489.585 327.99251 327.99251 23772.562 23772.562 -758.54431 -758.54431 22000 -8402.6131 -8402.6131 -8490.3726 -8490.3726 339.63816 339.63816 23778.614 23778.614 -1178.3673 -1178.3673 Loop time of 21.6193 on 1 procs for 1000 steps with 2000 atoms Performance: 3.996 ns/day, 6.005 hours/ns, 46.255 timesteps/s 97.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.495 | 21.495 | 21.495 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019705 | 0.019705 | 0.019705 | 0.0 | 0.09 Output | 3.18e-05 | 3.18e-05 | 3.18e-05 | 0.0 | 0.00 Modify | 0.093911 | 0.093911 | 0.093911 | 0.0 | 0.43 Other | | 0.01042 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2972.00 ave 2972 max 2972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116888.0 ave 116888 max 116888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116888 Ave neighs/atom = 58.444000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.076148761282, Press = 2.12456163723231 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -8402.6131 -8402.6131 -8490.3726 -8490.3726 339.63816 339.63816 23778.614 23778.614 -1178.3673 -1178.3673 23000 -8407.0689 -8407.0689 -8492.7203 -8492.7203 331.47994 331.47994 23720.649 23720.649 2342.758 2342.758 Loop time of 21.3738 on 1 procs for 1000 steps with 2000 atoms Performance: 4.042 ns/day, 5.937 hours/ns, 46.786 timesteps/s 98.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.253 | 21.253 | 21.253 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019417 | 0.019417 | 0.019417 | 0.0 | 0.09 Output | 3.08e-05 | 3.08e-05 | 3.08e-05 | 0.0 | 0.00 Modify | 0.090638 | 0.090638 | 0.090638 | 0.0 | 0.42 Other | | 0.01038 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2953.00 ave 2953 max 2953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116784.0 ave 116784 max 116784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116784 Ave neighs/atom = 58.392000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.958064259977, Press = 0.675475297265946 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -8407.0689 -8407.0689 -8492.7203 -8492.7203 331.47994 331.47994 23720.649 23720.649 2342.758 2342.758 24000 -8402.5982 -8402.5982 -8488.1003 -8488.1003 330.90195 330.90195 23768.88 23768.88 -282.96096 -282.96096 Loop time of 21.6477 on 1 procs for 1000 steps with 2000 atoms Performance: 3.991 ns/day, 6.013 hours/ns, 46.194 timesteps/s 97.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.525 | 21.525 | 21.525 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019546 | 0.019546 | 0.019546 | 0.0 | 0.09 Output | 3.15e-05 | 3.15e-05 | 3.15e-05 | 0.0 | 0.00 Modify | 0.09301 | 0.09301 | 0.09301 | 0.0 | 0.43 Other | | 0.01047 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2969.00 ave 2969 max 2969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116848.0 ave 116848 max 116848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116848 Ave neighs/atom = 58.424000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.913910233086, Press = -5.00732848928544 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -8402.5982 -8402.5982 -8488.1003 -8488.1003 330.90195 330.90195 23768.88 23768.88 -282.96096 -282.96096 25000 -8404.4368 -8404.4368 -8489.2644 -8489.2644 328.29126 328.29126 23796.467 23796.467 -2362.3155 -2362.3155 Loop time of 21.3922 on 1 procs for 1000 steps with 2000 atoms Performance: 4.039 ns/day, 5.942 hours/ns, 46.746 timesteps/s 99.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.273 | 21.273 | 21.273 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019326 | 0.019326 | 0.019326 | 0.0 | 0.09 Output | 3.04e-05 | 3.04e-05 | 3.04e-05 | 0.0 | 0.00 Modify | 0.08926 | 0.08926 | 0.08926 | 0.0 | 0.42 Other | | 0.01036 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2958.00 ave 2958 max 2958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116812.0 ave 116812 max 116812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116812 Ave neighs/atom = 58.406000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.911363456709, Press = 1.25202303607374 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -8404.4368 -8404.4368 -8489.2644 -8489.2644 328.29126 328.29126 23796.467 23796.467 -2362.3155 -2362.3155 26000 -8398.4938 -8398.4938 -8488.1106 -8488.1106 346.826 346.826 23754.471 23754.471 924.59415 924.59415 Loop time of 21.5154 on 1 procs for 1000 steps with 2000 atoms Performance: 4.016 ns/day, 5.977 hours/ns, 46.478 timesteps/s 97.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.397 | 21.397 | 21.397 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019425 | 0.019425 | 0.019425 | 0.0 | 0.09 Output | 3.05e-05 | 3.05e-05 | 3.05e-05 | 0.0 | 0.00 Modify | 0.088888 | 0.088888 | 0.088888 | 0.0 | 0.41 Other | | 0.01042 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2956.00 ave 2956 max 2956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116798.0 ave 116798 max 116798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116798 Ave neighs/atom = 58.399000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.04817186893, Press = 2.27648869250478 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -8398.4938 -8398.4938 -8488.1106 -8488.1106 346.826 346.826 23754.471 23754.471 924.59415 924.59415 27000 -8405.592 -8405.592 -8490.448 -8490.448 328.40149 328.40149 23737.628 23737.628 1459.1314 1459.1314 Loop time of 21.4647 on 1 procs for 1000 steps with 2000 atoms Performance: 4.025 ns/day, 5.962 hours/ns, 46.588 timesteps/s 98.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.345 | 21.345 | 21.345 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019517 | 0.019517 | 0.019517 | 0.0 | 0.09 Output | 3.84e-05 | 3.84e-05 | 3.84e-05 | 0.0 | 0.00 Modify | 0.090009 | 0.090009 | 0.090009 | 0.0 | 0.42 Other | | 0.01045 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2970.00 ave 2970 max 2970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116898.0 ave 116898 max 116898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116898 Ave neighs/atom = 58.449000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.123589011592, Press = -1.49028835441863 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -8405.592 -8405.592 -8490.448 -8490.448 328.40149 328.40149 23737.628 23737.628 1459.1314 1459.1314 28000 -8402.5913 -8402.5913 -8487.7091 -8487.7091 329.41471 329.41471 23765.164 23765.164 -10.657553 -10.657553 Loop time of 21.1357 on 1 procs for 1000 steps with 2000 atoms Performance: 4.088 ns/day, 5.871 hours/ns, 47.313 timesteps/s 99.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.017 | 21.017 | 21.017 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0194 | 0.0194 | 0.0194 | 0.0 | 0.09 Output | 3.35e-05 | 3.35e-05 | 3.35e-05 | 0.0 | 0.00 Modify | 0.089301 | 0.089301 | 0.089301 | 0.0 | 0.42 Other | | 0.01034 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2966.00 ave 2966 max 2966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116956.0 ave 116956 max 116956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116956 Ave neighs/atom = 58.478000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.097850306634, Press = -0.827923890815721 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -8402.5913 -8402.5913 -8487.7091 -8487.7091 329.41471 329.41471 23765.164 23765.164 -10.657553 -10.657553 29000 -8405.0892 -8405.0892 -8489.5273 -8489.5273 326.78417 326.78417 23753.893 23753.893 549.50042 549.50042 Loop time of 20.6374 on 1 procs for 1000 steps with 2000 atoms Performance: 4.187 ns/day, 5.733 hours/ns, 48.456 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.52 | 20.52 | 20.52 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019179 | 0.019179 | 0.019179 | 0.0 | 0.09 Output | 2.1e-05 | 2.1e-05 | 2.1e-05 | 0.0 | 0.00 Modify | 0.087859 | 0.087859 | 0.087859 | 0.0 | 0.43 Other | | 0.01018 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2963.00 ave 2963 max 2963 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116934.0 ave 116934 max 116934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116934 Ave neighs/atom = 58.467000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.060617625039, Press = -0.84632150948311 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -8405.0892 -8405.0892 -8489.5273 -8489.5273 326.78417 326.78417 23753.893 23753.893 549.50042 549.50042 30000 -8403.6284 -8403.6284 -8490.9687 -8490.9687 338.01602 338.01602 23769.82 23769.82 -824.11388 -824.11388 Loop time of 20.6534 on 1 procs for 1000 steps with 2000 atoms Performance: 4.183 ns/day, 5.737 hours/ns, 48.418 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.536 | 20.536 | 20.536 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019084 | 0.019084 | 0.019084 | 0.0 | 0.09 Output | 3.22e-05 | 3.22e-05 | 3.22e-05 | 0.0 | 0.00 Modify | 0.088528 | 0.088528 | 0.088528 | 0.0 | 0.43 Other | | 0.01016 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2967.00 ave 2967 max 2967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116804.0 ave 116804 max 116804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116804 Ave neighs/atom = 58.402000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.022636930039, Press = -0.821745990924922 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -8403.6284 -8403.6284 -8490.9687 -8490.9687 338.01602 338.01602 23769.82 23769.82 -824.11388 -824.11388 31000 -8401.3793 -8401.3793 -8486.7776 -8486.7776 330.50056 330.50056 23781.091 23781.091 -855.73499 -855.73499 Loop time of 20.6805 on 1 procs for 1000 steps with 2000 atoms Performance: 4.178 ns/day, 5.745 hours/ns, 48.355 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.563 | 20.563 | 20.563 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0192 | 0.0192 | 0.0192 | 0.0 | 0.09 Output | 3.08e-05 | 3.08e-05 | 3.08e-05 | 0.0 | 0.00 Modify | 0.088065 | 0.088065 | 0.088065 | 0.0 | 0.43 Other | | 0.01025 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2955.00 ave 2955 max 2955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116876.0 ave 116876 max 116876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116876 Ave neighs/atom = 58.438000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.014603291372, Press = 0.459028725757695 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -8401.3793 -8401.3793 -8486.7776 -8486.7776 330.50056 330.50056 23781.091 23781.091 -855.73499 -855.73499 32000 -8404.9144 -8404.9144 -8492.1166 -8492.1166 337.48148 337.48148 23734.08 23734.08 1555.094 1555.094 Loop time of 20.4957 on 1 procs for 1000 steps with 2000 atoms Performance: 4.216 ns/day, 5.693 hours/ns, 48.791 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.377 | 20.377 | 20.377 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019135 | 0.019135 | 0.019135 | 0.0 | 0.09 Output | 2.94e-05 | 2.94e-05 | 2.94e-05 | 0.0 | 0.00 Modify | 0.089932 | 0.089932 | 0.089932 | 0.0 | 0.44 Other | | 0.01007 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2969.00 ave 2969 max 2969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116824.0 ave 116824 max 116824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116824 Ave neighs/atom = 58.412000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.013828993808, Press = 1.02684183155544 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -8404.9144 -8404.9144 -8492.1166 -8492.1166 337.48148 337.48148 23734.08 23734.08 1555.094 1555.094 33000 -8399.6436 -8399.6436 -8487.2864 -8487.2864 339.18677 339.18677 23741.359 23741.359 1904.1364 1904.1364 Loop time of 20.2594 on 1 procs for 1000 steps with 2000 atoms Performance: 4.265 ns/day, 5.628 hours/ns, 49.360 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.142 | 20.142 | 20.142 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019126 | 0.019126 | 0.019126 | 0.0 | 0.09 Output | 3.56e-05 | 3.56e-05 | 3.56e-05 | 0.0 | 0.00 Modify | 0.087758 | 0.087758 | 0.087758 | 0.0 | 0.43 Other | | 0.01013 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2978.00 ave 2978 max 2978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116862.0 ave 116862 max 116862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116862 Ave neighs/atom = 58.431000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.060181963502, Press = -2.18578566270732 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -8399.6436 -8399.6436 -8487.2864 -8487.2864 339.18677 339.18677 23741.359 23741.359 1904.1364 1904.1364 34000 -8405.8048 -8405.8048 -8490.5556 -8490.5556 327.9945 327.9945 23794.639 23794.639 -2551.5616 -2551.5616 Loop time of 20.7407 on 1 procs for 1000 steps with 2000 atoms Performance: 4.166 ns/day, 5.761 hours/ns, 48.214 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.623 | 20.623 | 20.623 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019261 | 0.019261 | 0.019261 | 0.0 | 0.09 Output | 2.06e-05 | 2.06e-05 | 2.06e-05 | 0.0 | 0.00 Modify | 0.088257 | 0.088257 | 0.088257 | 0.0 | 0.43 Other | | 0.0103 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2978.00 ave 2978 max 2978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116974.0 ave 116974 max 116974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116974 Ave neighs/atom = 58.487000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.152154776258, Press = -2.89810692731073 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -8405.8048 -8405.8048 -8490.5556 -8490.5556 327.9945 327.9945 23794.639 23794.639 -2551.5616 -2551.5616 35000 -8402.9706 -8402.9706 -8489.5608 -8489.5608 335.11285 335.11285 23792.099 23792.099 -2162.8172 -2162.8172 Loop time of 20.6125 on 1 procs for 1000 steps with 2000 atoms Performance: 4.192 ns/day, 5.726 hours/ns, 48.514 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.496 | 20.496 | 20.496 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019054 | 0.019054 | 0.019054 | 0.0 | 0.09 Output | 2.26e-05 | 2.26e-05 | 2.26e-05 | 0.0 | 0.00 Modify | 0.087708 | 0.087708 | 0.087708 | 0.0 | 0.43 Other | | 0.01009 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2960.00 ave 2960 max 2960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116800.0 ave 116800 max 116800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116800 Ave neighs/atom = 58.400000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.134501083114, Press = 2.45780931005377 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -8402.9706 -8402.9706 -8489.5608 -8489.5608 335.11285 335.11285 23792.099 23792.099 -2162.8172 -2162.8172 36000 -8408.0784 -8408.0784 -8492.737 -8492.737 327.63756 327.63756 23722.894 23722.894 2148.0608 2148.0608 Loop time of 20.5278 on 1 procs for 1000 steps with 2000 atoms Performance: 4.209 ns/day, 5.702 hours/ns, 48.714 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.41 | 20.41 | 20.41 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019214 | 0.019214 | 0.019214 | 0.0 | 0.09 Output | 2.85e-05 | 2.85e-05 | 2.85e-05 | 0.0 | 0.00 Modify | 0.088753 | 0.088753 | 0.088753 | 0.0 | 0.43 Other | | 0.01012 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2972.00 ave 2972 max 2972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116858.0 ave 116858 max 116858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116858 Ave neighs/atom = 58.429000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.027732961796, Press = 0.243881080774256 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -8408.0784 -8408.0784 -8492.737 -8492.737 327.63756 327.63756 23722.894 23722.894 2148.0608 2148.0608 37000 -8405.4734 -8405.4734 -8488.7176 -8488.7176 322.16342 322.16342 23758.801 23758.801 211.97718 211.97718 Loop time of 20.8441 on 1 procs for 1000 steps with 2000 atoms Performance: 4.145 ns/day, 5.790 hours/ns, 47.975 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.716 | 20.716 | 20.716 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019165 | 0.019165 | 0.019165 | 0.0 | 0.09 Output | 2.79e-05 | 2.79e-05 | 2.79e-05 | 0.0 | 0.00 Modify | 0.089045 | 0.089045 | 0.089045 | 0.0 | 0.43 Other | | 0.02032 | | | 0.10 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2959.00 ave 2959 max 2959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116862.0 ave 116862 max 116862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116862 Ave neighs/atom = 58.431000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.01785907604, Press = -1.29803110814841 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -8405.4734 -8405.4734 -8488.7176 -8488.7176 322.16342 322.16342 23758.801 23758.801 211.97718 211.97718 38000 -8395.9129 -8395.9129 -8483.6556 -8483.6556 339.57333 339.57333 23792.062 23792.062 -1130.6047 -1130.6047 Loop time of 20.707 on 1 procs for 1000 steps with 2000 atoms Performance: 4.173 ns/day, 5.752 hours/ns, 48.293 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.588 | 20.588 | 20.588 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019256 | 0.019256 | 0.019256 | 0.0 | 0.09 Output | 4.72e-05 | 4.72e-05 | 4.72e-05 | 0.0 | 0.00 Modify | 0.089055 | 0.089055 | 0.089055 | 0.0 | 0.43 Other | | 0.01022 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2964.00 ave 2964 max 2964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116928.0 ave 116928 max 116928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116928 Ave neighs/atom = 58.464000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${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_T333.15.out" else "print 'not_converged' file output/vol_T333.15.out" print '${V}' file output/vol_T333.15.out 23760.5994146088 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0