# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 6.083469396829612*${_u_distance} variable latticeconst_converted equal 6.083469396829612*1 lattice fcc ${latticeconst_converted} lattice fcc 6.08346939682961 Lattice spacing in x,y,z = 6.08347 6.08347 6.08347 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (60.8347 60.8347 60.8347) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.00111198 secs variable mass_converted equal 87.62*${_u_mass} variable mass_converted equal 87.62*1 kim_interactions Sr #=== BEGIN kim_interactions ================================== pair_style kim Morse_Shifted_GirifalcoWeizer_1959MedCutoff_Sr__MO_964297938209_004 pair_coeff * * Sr #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 87.62 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 225140.684924316 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 225140.684924316/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 225140.684924316/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 225140.684924316/(1*1*${_u_distance}) variable V0_metal equal 225140.684924316/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 225140.684924316*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 225140.684924316 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 17.4319 ghost atom cutoff = 17.4319 binsize = 8.71595, bins = 7 7 7 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 17.4319 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 9.434 | 9.434 | 9.434 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -6676.5576 -6676.5576 -6838.4284 -6838.4284 313.15 313.15 225140.68 225140.68 767.95181 767.95181 1000 -6495.2006 -6495.2006 -6658.634 -6658.634 316.17293 316.17293 230627.91 230627.91 -108.17485 -108.17485 Loop time of 67.1462 on 1 procs for 1000 steps with 4000 atoms Performance: 1.287 ns/day, 18.652 hours/ns, 14.893 timesteps/s 74.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.216 | 66.216 | 66.216 | 0.0 | 98.62 Neigh | 0.4925 | 0.4925 | 0.4925 | 0.0 | 0.73 Comm | 0.099588 | 0.099588 | 0.099588 | 0.0 | 0.15 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.00 Modify | 0.30799 | 0.30799 | 0.30799 | 0.0 | 0.46 Other | | 0.0295 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.50979e+06 ave 1.50979e+06 max 1.50979e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1509794 Ave neighs/atom = 377.449 Neighbor list builds = 7 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -6495.2006 -6495.2006 -6658.634 -6658.634 316.17293 316.17293 230627.91 230627.91 -108.17485 -108.17485 2000 -6502.7527 -6502.7527 -6669.6932 -6669.6932 322.95769 322.95769 230386 230386 -108.66543 -108.66543 Loop time of 67.1132 on 1 procs for 1000 steps with 4000 atoms Performance: 1.287 ns/day, 18.643 hours/ns, 14.900 timesteps/s 73.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.128 | 66.128 | 66.128 | 0.0 | 98.53 Neigh | 0.49097 | 0.49097 | 0.49097 | 0.0 | 0.73 Comm | 0.15903 | 0.15903 | 0.15903 | 0.0 | 0.24 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Modify | 0.30518 | 0.30518 | 0.30518 | 0.0 | 0.45 Other | | 0.02964 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51065e+06 ave 1.51065e+06 max 1.51065e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1510650 Ave neighs/atom = 377.663 Neighbor list builds = 6 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -6502.7527 -6502.7527 -6669.6932 -6669.6932 322.95769 322.95769 230386 230386 -108.66543 -108.66543 3000 -6510.7917 -6510.7917 -6676.0215 -6676.0215 319.64828 319.64828 229969.54 229969.54 39.096688 39.096688 Loop time of 65.4942 on 1 procs for 1000 steps with 4000 atoms Performance: 1.319 ns/day, 18.193 hours/ns, 15.269 timesteps/s 75.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.576 | 64.576 | 64.576 | 0.0 | 98.60 Neigh | 0.37703 | 0.37703 | 0.37703 | 0.0 | 0.58 Comm | 0.1784 | 0.1784 | 0.1784 | 0.0 | 0.27 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.00 Modify | 0.30726 | 0.30726 | 0.30726 | 0.0 | 0.47 Other | | 0.05566 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.5099e+06 ave 1.5099e+06 max 1.5099e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1509904 Ave neighs/atom = 377.476 Neighbor list builds = 6 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -6510.7917 -6510.7917 -6676.0215 -6676.0215 319.64828 319.64828 229969.54 229969.54 39.096688 39.096688 4000 -6518.9056 -6518.9056 -6675.3055 -6675.3055 302.56623 302.56623 229884.68 229884.68 32.984879 32.984879 Loop time of 84.4126 on 1 procs for 1000 steps with 4000 atoms Performance: 1.024 ns/day, 23.448 hours/ns, 11.847 timesteps/s 58.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.365 | 83.365 | 83.365 | 0.0 | 98.76 Neigh | 0.50197 | 0.50197 | 0.50197 | 0.0 | 0.59 Comm | 0.14789 | 0.14789 | 0.14789 | 0.0 | 0.18 Output | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.00 Modify | 0.33736 | 0.33736 | 0.33736 | 0.0 | 0.40 Other | | 0.06018 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51056e+06 ave 1.51056e+06 max 1.51056e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1510560 Ave neighs/atom = 377.64 Neighbor list builds = 6 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -6518.9056 -6518.9056 -6675.3055 -6675.3055 302.56623 302.56623 229884.68 229884.68 32.984879 32.984879 5000 -6502.8025 -6502.8025 -6667.2627 -6667.2627 318.15949 318.15949 230371.51 230371.51 -68.780336 -68.780336 Loop time of 99.0343 on 1 procs for 1000 steps with 4000 atoms Performance: 0.872 ns/day, 27.510 hours/ns, 10.098 timesteps/s 50.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.787 | 97.787 | 97.787 | 0.0 | 98.74 Neigh | 0.56082 | 0.56082 | 0.56082 | 0.0 | 0.57 Comm | 0.1665 | 0.1665 | 0.1665 | 0.0 | 0.17 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.45166 | 0.45166 | 0.45166 | 0.0 | 0.46 Other | | 0.06852 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.50838e+06 ave 1.50838e+06 max 1.50838e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1508384 Ave neighs/atom = 377.096 Neighbor list builds = 6 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 321.189978836336, Press = -86.6181297145004 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -6502.8025 -6502.8025 -6667.2627 -6667.2627 318.15949 318.15949 230371.51 230371.51 -68.780336 -68.780336 6000 -6517.3248 -6517.3248 -6674.477 -6674.477 304.02157 304.02157 229627.55 229627.55 174.07167 174.07167 Loop time of 92.0263 on 1 procs for 1000 steps with 4000 atoms Performance: 0.939 ns/day, 25.563 hours/ns, 10.866 timesteps/s 54.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.892 | 90.892 | 90.892 | 0.0 | 98.77 Neigh | 0.59545 | 0.59545 | 0.59545 | 0.0 | 0.65 Comm | 0.1504 | 0.1504 | 0.1504 | 0.0 | 0.16 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.33918 | 0.33918 | 0.33918 | 0.0 | 0.37 Other | | 0.04962 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51153e+06 ave 1.51153e+06 max 1.51153e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1511532 Ave neighs/atom = 377.883 Neighbor list builds = 6 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.583213157114, Press = -3.16978468462782 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -6517.3248 -6517.3248 -6674.477 -6674.477 304.02157 304.02157 229627.55 229627.55 174.07167 174.07167 7000 -6502.2432 -6502.2432 -6666.3581 -6666.3581 317.49154 317.49154 230692.42 230692.42 -218.10765 -218.10765 Loop time of 94.1574 on 1 procs for 1000 steps with 4000 atoms Performance: 0.918 ns/day, 26.155 hours/ns, 10.621 timesteps/s 53.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 93.064 | 93.064 | 93.064 | 0.0 | 98.84 Neigh | 0.45045 | 0.45045 | 0.45045 | 0.0 | 0.48 Comm | 0.16846 | 0.16846 | 0.16846 | 0.0 | 0.18 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.4266 | 0.4266 | 0.4266 | 0.0 | 0.45 Other | | 0.04824 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51213e+06 ave 1.51213e+06 max 1.51213e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1512132 Ave neighs/atom = 378.033 Neighbor list builds = 6 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.138511392386, Press = 2.20194858443402 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -6502.2432 -6502.2432 -6666.3581 -6666.3581 317.49154 317.49154 230692.42 230692.42 -218.10765 -218.10765 8000 -6510.3681 -6510.3681 -6672.5159 -6672.5159 313.68579 313.68579 230032.13 230032.13 15.678506 15.678506 Loop time of 101.188 on 1 procs for 1000 steps with 4000 atoms Performance: 0.854 ns/day, 28.108 hours/ns, 9.883 timesteps/s 49.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.742 | 99.742 | 99.742 | 0.0 | 98.57 Neigh | 0.68351 | 0.68351 | 0.68351 | 0.0 | 0.68 Comm | 0.20677 | 0.20677 | 0.20677 | 0.0 | 0.20 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.49926 | 0.49926 | 0.49926 | 0.0 | 0.49 Other | | 0.05599 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.50873e+06 ave 1.50873e+06 max 1.50873e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1508728 Ave neighs/atom = 377.182 Neighbor list builds = 6 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.467506616953, Press = -5.54157700551884 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -6510.3681 -6510.3681 -6672.5159 -6672.5159 313.68579 313.68579 230032.13 230032.13 15.678506 15.678506 9000 -6505.2606 -6505.2606 -6669.4484 -6669.4484 317.63235 317.63235 229999.39 229999.39 78.063982 78.063982 Loop time of 93.2004 on 1 procs for 1000 steps with 4000 atoms Performance: 0.927 ns/day, 25.889 hours/ns, 10.730 timesteps/s 52.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 92.034 | 92.034 | 92.034 | 0.0 | 98.75 Neigh | 0.49845 | 0.49845 | 0.49845 | 0.0 | 0.53 Comm | 0.13834 | 0.13834 | 0.13834 | 0.0 | 0.15 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.48724 | 0.48724 | 0.48724 | 0.0 | 0.52 Other | | 0.04193 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51085e+06 ave 1.51085e+06 max 1.51085e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1510854 Ave neighs/atom = 377.714 Neighbor list builds = 6 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.711921486854, Press = 0.0278014210704425 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -6505.2606 -6505.2606 -6669.4484 -6669.4484 317.63235 317.63235 229999.39 229999.39 78.063982 78.063982 10000 -6512.4128 -6512.4128 -6670.6995 -6670.6995 306.2163 306.2163 230227.74 230227.74 -71.305119 -71.305119 Loop time of 92.8042 on 1 procs for 1000 steps with 4000 atoms Performance: 0.931 ns/day, 25.779 hours/ns, 10.775 timesteps/s 53.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 91.412 | 91.412 | 91.412 | 0.0 | 98.50 Neigh | 0.55362 | 0.55362 | 0.55362 | 0.0 | 0.60 Comm | 0.20941 | 0.20941 | 0.20941 | 0.0 | 0.23 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.57289 | 0.57289 | 0.57289 | 0.0 | 0.62 Other | | 0.05583 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.50865e+06 ave 1.50865e+06 max 1.50865e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1508650 Ave neighs/atom = 377.163 Neighbor list builds = 6 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.749864744368, Press = -1.5710035956316 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -6512.4128 -6512.4128 -6670.6995 -6670.6995 306.2163 306.2163 230227.74 230227.74 -71.305119 -71.305119 11000 -6500.9861 -6500.9861 -6664.3213 -6664.3213 315.983 315.983 230139.03 230139.03 62.839844 62.839844 Loop time of 82.7757 on 1 procs for 1000 steps with 4000 atoms Performance: 1.044 ns/day, 22.993 hours/ns, 12.081 timesteps/s 60.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.662 | 81.662 | 81.662 | 0.0 | 98.65 Neigh | 0.50968 | 0.50968 | 0.50968 | 0.0 | 0.62 Comm | 0.17638 | 0.17638 | 0.17638 | 0.0 | 0.21 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.39801 | 0.39801 | 0.39801 | 0.0 | 0.48 Other | | 0.02991 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.50875e+06 ave 1.50875e+06 max 1.50875e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1508750 Ave neighs/atom = 377.188 Neighbor list builds = 6 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.795381833731, Press = -1.31173277737757 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -6500.9861 -6500.9861 -6664.3213 -6664.3213 315.983 315.983 230139.03 230139.03 62.839844 62.839844 12000 -6504.1235 -6504.1235 -6668.3844 -6668.3844 317.77393 317.77393 230266.33 230266.33 -36.140617 -36.140617 Loop time of 78.6907 on 1 procs for 1000 steps with 4000 atoms Performance: 1.098 ns/day, 21.859 hours/ns, 12.708 timesteps/s 62.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.553 | 77.553 | 77.553 | 0.0 | 98.55 Neigh | 0.47472 | 0.47472 | 0.47472 | 0.0 | 0.60 Comm | 0.14613 | 0.14613 | 0.14613 | 0.0 | 0.19 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.00 Modify | 0.46233 | 0.46233 | 0.46233 | 0.0 | 0.59 Other | | 0.05499 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51076e+06 ave 1.51076e+06 max 1.51076e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1510758 Ave neighs/atom = 377.69 Neighbor list builds = 6 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.772234220074, Press = -0.0493691551548096 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -6504.1235 -6504.1235 -6668.3844 -6668.3844 317.77393 317.77393 230266.33 230266.33 -36.140617 -36.140617 13000 -6505.3602 -6505.3602 -6664.3572 -6664.3572 307.59042 307.59042 230521.94 230521.94 -143.18949 -143.18949 Loop time of 68.4962 on 1 procs for 1000 steps with 4000 atoms Performance: 1.261 ns/day, 19.027 hours/ns, 14.599 timesteps/s 72.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.682 | 67.682 | 67.682 | 0.0 | 98.81 Neigh | 0.37558 | 0.37558 | 0.37558 | 0.0 | 0.55 Comm | 0.11908 | 0.11908 | 0.11908 | 0.0 | 0.17 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.29029 | 0.29029 | 0.29029 | 0.0 | 0.42 Other | | 0.02918 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.50891e+06 ave 1.50891e+06 max 1.50891e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1508914 Ave neighs/atom = 377.228 Neighbor list builds = 6 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.928515781687, Press = -1.25992868869559 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -6505.3602 -6505.3602 -6664.3572 -6664.3572 307.59042 307.59042 230521.94 230521.94 -143.18949 -143.18949 14000 -6510.307 -6510.307 -6670.3054 -6670.3054 309.52779 309.52779 229544.56 229544.56 267.43352 267.43352 Loop time of 74.3597 on 1 procs for 1000 steps with 4000 atoms Performance: 1.162 ns/day, 20.655 hours/ns, 13.448 timesteps/s 66.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.421 | 73.421 | 73.421 | 0.0 | 98.74 Neigh | 0.41076 | 0.41076 | 0.41076 | 0.0 | 0.55 Comm | 0.12629 | 0.12629 | 0.12629 | 0.0 | 0.17 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.36963 | 0.36963 | 0.36963 | 0.0 | 0.50 Other | | 0.03184 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.50837e+06 ave 1.50837e+06 max 1.50837e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1508372 Ave neighs/atom = 377.093 Neighbor list builds = 6 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.842526944345, Press = -0.848404725499322 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -6510.307 -6510.307 -6670.3054 -6670.3054 309.52779 309.52779 229544.56 229544.56 267.43352 267.43352 15000 -6505.7101 -6505.7101 -6666.2548 -6666.2548 310.58473 310.58473 230412.99 230412.99 -108.33906 -108.33906 Loop time of 75.7697 on 1 procs for 1000 steps with 4000 atoms Performance: 1.140 ns/day, 21.047 hours/ns, 13.198 timesteps/s 65.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.685 | 74.685 | 74.685 | 0.0 | 98.57 Neigh | 0.42519 | 0.42519 | 0.42519 | 0.0 | 0.56 Comm | 0.19027 | 0.19027 | 0.19027 | 0.0 | 0.25 Output | 4.5776e-05 | 4.5776e-05 | 4.5776e-05 | 0.0 | 0.00 Modify | 0.41309 | 0.41309 | 0.41309 | 0.0 | 0.55 Other | | 0.05577 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51032e+06 ave 1.51032e+06 max 1.51032e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1510320 Ave neighs/atom = 377.58 Neighbor list builds = 7 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.988967532976, Press = 0.659064547801475 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -6505.7101 -6505.7101 -6666.2548 -6666.2548 310.58473 310.58473 230412.99 230412.99 -108.33906 -108.33906 16000 -6509.6301 -6509.6301 -6672.897 -6672.897 315.85094 315.85094 230266.65 230266.65 -95.494223 -95.494223 Loop time of 68.8527 on 1 procs for 1000 steps with 4000 atoms Performance: 1.255 ns/day, 19.126 hours/ns, 14.524 timesteps/s 71.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.906 | 67.906 | 67.906 | 0.0 | 98.62 Neigh | 0.44172 | 0.44172 | 0.44172 | 0.0 | 0.64 Comm | 0.15664 | 0.15664 | 0.15664 | 0.0 | 0.23 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.30521 | 0.30521 | 0.30521 | 0.0 | 0.44 Other | | 0.0432 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.5095e+06 ave 1.5095e+06 max 1.5095e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1509498 Ave neighs/atom = 377.375 Neighbor list builds = 6 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.944379107782, Press = -0.987797468779839 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -6509.6301 -6509.6301 -6672.897 -6672.897 315.85094 315.85094 230266.65 230266.65 -95.494223 -95.494223 17000 -6511.0531 -6511.0531 -6673.6617 -6673.6617 314.57749 314.57749 229818.22 229818.22 108.5086 108.5086 Loop time of 76.0901 on 1 procs for 1000 steps with 4000 atoms Performance: 1.135 ns/day, 21.136 hours/ns, 13.142 timesteps/s 65.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.089 | 75.089 | 75.089 | 0.0 | 98.68 Neigh | 0.50286 | 0.50286 | 0.50286 | 0.0 | 0.66 Comm | 0.1337 | 0.1337 | 0.1337 | 0.0 | 0.18 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.33507 | 0.33507 | 0.33507 | 0.0 | 0.44 Other | | 0.02932 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51027e+06 ave 1.51027e+06 max 1.51027e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1510274 Ave neighs/atom = 377.568 Neighbor list builds = 6 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.94636517704, Press = -0.627799910921206 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -6511.0531 -6511.0531 -6673.6617 -6673.6617 314.57749 314.57749 229818.22 229818.22 108.5086 108.5086 18000 -6509.4869 -6509.4869 -6671.447 -6671.447 313.32274 313.32274 230152.97 230152.97 -30.152006 -30.152006 Loop time of 66.7964 on 1 procs for 1000 steps with 4000 atoms Performance: 1.293 ns/day, 18.555 hours/ns, 14.971 timesteps/s 73.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.944 | 65.944 | 65.944 | 0.0 | 98.72 Neigh | 0.34939 | 0.34939 | 0.34939 | 0.0 | 0.52 Comm | 0.14029 | 0.14029 | 0.14029 | 0.0 | 0.21 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.33362 | 0.33362 | 0.33362 | 0.0 | 0.50 Other | | 0.02935 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51087e+06 ave 1.51087e+06 max 1.51087e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1510872 Ave neighs/atom = 377.718 Neighbor list builds = 6 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.853160891518, Press = 0.0408751328379455 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -6509.4869 -6509.4869 -6671.447 -6671.447 313.32274 313.32274 230152.97 230152.97 -30.152006 -30.152006 19000 -6503.5657 -6503.5657 -6669.0815 -6669.0815 320.20159 320.20159 230386.1 230386.1 -95.735557 -95.735557 Loop time of 67.0549 on 1 procs for 1000 steps with 4000 atoms Performance: 1.288 ns/day, 18.626 hours/ns, 14.913 timesteps/s 73.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.152 | 66.152 | 66.152 | 0.0 | 98.65 Neigh | 0.39899 | 0.39899 | 0.39899 | 0.0 | 0.60 Comm | 0.1091 | 0.1091 | 0.1091 | 0.0 | 0.16 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.32101 | 0.32101 | 0.32101 | 0.0 | 0.48 Other | | 0.07405 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.50874e+06 ave 1.50874e+06 max 1.50874e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1508742 Ave neighs/atom = 377.185 Neighbor list builds = 6 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.833647863364, Press = -0.750870487342658 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -6503.5657 -6503.5657 -6669.0815 -6669.0815 320.20159 320.20159 230386.1 230386.1 -95.735557 -95.735557 20000 -6507.4705 -6507.4705 -6670.0417 -6670.0417 314.50504 314.50504 229904.39 229904.39 113.62596 113.62596 Loop time of 57.5429 on 1 procs for 1000 steps with 4000 atoms Performance: 1.501 ns/day, 15.984 hours/ns, 17.378 timesteps/s 86.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.771 | 56.771 | 56.771 | 0.0 | 98.66 Neigh | 0.3143 | 0.3143 | 0.3143 | 0.0 | 0.55 Comm | 0.11577 | 0.11577 | 0.11577 | 0.0 | 0.20 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.31221 | 0.31221 | 0.31221 | 0.0 | 0.54 Other | | 0.02989 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.50937e+06 ave 1.50937e+06 max 1.50937e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1509374 Ave neighs/atom = 377.344 Neighbor list builds = 6 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.823960476786, Press = -0.304149107299791 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -6507.4705 -6507.4705 -6670.0417 -6670.0417 314.50504 314.50504 229904.39 229904.39 113.62596 113.62596 21000 -6511.7479 -6511.7479 -6671.0413 -6671.0413 308.16394 308.16394 230313.01 230313.01 -108.13549 -108.13549 Loop time of 61.7092 on 1 procs for 1000 steps with 4000 atoms Performance: 1.400 ns/day, 17.141 hours/ns, 16.205 timesteps/s 81.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.827 | 60.827 | 60.827 | 0.0 | 98.57 Neigh | 0.4271 | 0.4271 | 0.4271 | 0.0 | 0.69 Comm | 0.1266 | 0.1266 | 0.1266 | 0.0 | 0.21 Output | 4.5776e-05 | 4.5776e-05 | 4.5776e-05 | 0.0 | 0.00 Modify | 0.28577 | 0.28577 | 0.28577 | 0.0 | 0.46 Other | | 0.04282 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.5093e+06 ave 1.5093e+06 max 1.5093e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1509298 Ave neighs/atom = 377.325 Neighbor list builds = 7 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.59814093609, Press = -0.0674402508067436 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -6511.7479 -6511.7479 -6671.0413 -6671.0413 308.16394 308.16394 230313.01 230313.01 -108.13549 -108.13549 22000 -6508.5835 -6508.5835 -6670.975 -6670.975 314.15737 314.15737 230071.01 230071.01 17.78666 17.78666 Loop time of 55.5765 on 1 procs for 1000 steps with 4000 atoms Performance: 1.555 ns/day, 15.438 hours/ns, 17.993 timesteps/s 89.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.893 | 54.893 | 54.893 | 0.0 | 98.77 Neigh | 0.28303 | 0.28303 | 0.28303 | 0.0 | 0.51 Comm | 0.11092 | 0.11092 | 0.11092 | 0.0 | 0.20 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.25946 | 0.25946 | 0.25946 | 0.0 | 0.47 Other | | 0.0301 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.50833e+06 ave 1.50833e+06 max 1.50833e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1508326 Ave neighs/atom = 377.082 Neighbor list builds = 6 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.488856983812, Press = -0.772876536304908 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -6508.5835 -6508.5835 -6670.975 -6670.975 314.15737 314.15737 230071.01 230071.01 17.78666 17.78666 23000 -6508.6072 -6508.6072 -6669.2425 -6669.2425 310.75999 310.75999 229811.56 229811.56 150.34035 150.34035 Loop time of 52.8413 on 1 procs for 1000 steps with 4000 atoms Performance: 1.635 ns/day, 14.678 hours/ns, 18.925 timesteps/s 92.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.131 | 52.131 | 52.131 | 0.0 | 98.66 Neigh | 0.28875 | 0.28875 | 0.28875 | 0.0 | 0.55 Comm | 0.099774 | 0.099774 | 0.099774 | 0.0 | 0.19 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.29136 | 0.29136 | 0.29136 | 0.0 | 0.55 Other | | 0.03015 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51154e+06 ave 1.51154e+06 max 1.51154e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1511538 Ave neighs/atom = 377.885 Neighbor list builds = 6 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.36231680436, Press = 0.244173342032054 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -6508.6072 -6508.6072 -6669.2425 -6669.2425 310.75999 310.75999 229811.56 229811.56 150.34035 150.34035 24000 -6508.355 -6508.355 -6670.998 -6670.998 314.64391 314.64391 230583.71 230583.71 -228.40081 -228.40081 Loop time of 76.3369 on 1 procs for 1000 steps with 4000 atoms Performance: 1.132 ns/day, 21.205 hours/ns, 13.100 timesteps/s 64.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.983 | 74.983 | 74.983 | 0.0 | 98.23 Neigh | 0.70202 | 0.70202 | 0.70202 | 0.0 | 0.92 Comm | 0.22123 | 0.22123 | 0.22123 | 0.0 | 0.29 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.37937 | 0.37937 | 0.37937 | 0.0 | 0.50 Other | | 0.05149 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.50791e+06 ave 1.50791e+06 max 1.50791e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1507906 Ave neighs/atom = 376.976 Neighbor list builds = 7 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.351103329454, Press = -0.458993279567073 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -6508.355 -6508.355 -6670.998 -6670.998 314.64391 314.64391 230583.71 230583.71 -228.40081 -228.40081 25000 -6507.8084 -6507.8084 -6672.0726 -6672.0726 317.78012 317.78012 229723.57 229723.57 188.12702 188.12702 Loop time of 81.912 on 1 procs for 1000 steps with 4000 atoms Performance: 1.055 ns/day, 22.753 hours/ns, 12.208 timesteps/s 60.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.895 | 80.895 | 80.895 | 0.0 | 98.76 Neigh | 0.45357 | 0.45357 | 0.45357 | 0.0 | 0.55 Comm | 0.11034 | 0.11034 | 0.11034 | 0.0 | 0.13 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.41142 | 0.41142 | 0.41142 | 0.0 | 0.50 Other | | 0.04205 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.50831e+06 ave 1.50831e+06 max 1.50831e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1508312 Ave neighs/atom = 377.078 Neighbor list builds = 6 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.363240270308, Press = -0.493133586613873 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -6507.8084 -6507.8084 -6672.0726 -6672.0726 317.78012 317.78012 229723.57 229723.57 188.12702 188.12702 26000 -6509.6727 -6509.6727 -6672.1329 -6672.1329 314.29037 314.29037 230148.51 230148.51 -30.441798 -30.441798 Loop time of 71.8852 on 1 procs for 1000 steps with 4000 atoms Performance: 1.202 ns/day, 19.968 hours/ns, 13.911 timesteps/s 70.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.849 | 70.849 | 70.849 | 0.0 | 98.56 Neigh | 0.5099 | 0.5099 | 0.5099 | 0.0 | 0.71 Comm | 0.16794 | 0.16794 | 0.16794 | 0.0 | 0.23 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.31851 | 0.31851 | 0.31851 | 0.0 | 0.44 Other | | 0.0398 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51181e+06 ave 1.51181e+06 max 1.51181e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1511812 Ave neighs/atom = 377.953 Neighbor list builds = 6 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.333416863924, Press = 0.330377374718322 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -6509.6727 -6509.6727 -6672.1329 -6672.1329 314.29037 314.29037 230148.51 230148.51 -30.441798 -30.441798 27000 -6507.5944 -6507.5944 -6669.8713 -6669.8713 313.9357 313.9357 230369.25 230369.25 -117.58278 -117.58278 Loop time of 53.1075 on 1 procs for 1000 steps with 4000 atoms Performance: 1.627 ns/day, 14.752 hours/ns, 18.830 timesteps/s 92.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.368 | 52.368 | 52.368 | 0.0 | 98.61 Neigh | 0.3416 | 0.3416 | 0.3416 | 0.0 | 0.64 Comm | 0.099963 | 0.099963 | 0.099963 | 0.0 | 0.19 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.24955 | 0.24955 | 0.24955 | 0.0 | 0.47 Other | | 0.04863 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.50826e+06 ave 1.50826e+06 max 1.50826e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1508262 Ave neighs/atom = 377.065 Neighbor list builds = 6 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.346199483684, Press = -0.615839511774726 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -6507.5944 -6507.5944 -6669.8713 -6669.8713 313.9357 313.9357 230369.25 230369.25 -117.58278 -117.58278 28000 -6507.5998 -6507.5998 -6669.8797 -6669.8797 313.94136 313.94136 229898.73 229898.73 121.66634 121.66634 Loop time of 51.1561 on 1 procs for 1000 steps with 4000 atoms Performance: 1.689 ns/day, 14.210 hours/ns, 19.548 timesteps/s 97.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.455 | 50.455 | 50.455 | 0.0 | 98.63 Neigh | 0.32379 | 0.32379 | 0.32379 | 0.0 | 0.63 Comm | 0.096905 | 0.096905 | 0.096905 | 0.0 | 0.19 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.23752 | 0.23752 | 0.23752 | 0.0 | 0.46 Other | | 0.0424 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.50888e+06 ave 1.50888e+06 max 1.50888e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1508880 Ave neighs/atom = 377.22 Neighbor list builds = 6 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.307222850623, Press = -0.309985838637453 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -6507.5998 -6507.5998 -6669.8797 -6669.8797 313.94136 313.94136 229898.73 229898.73 121.66634 121.66634 29000 -6506.9275 -6506.9275 -6670.7088 -6670.7088 316.84593 316.84593 230296.25 230296.25 -84.381316 -84.381316 Loop time of 53.1303 on 1 procs for 1000 steps with 4000 atoms Performance: 1.626 ns/day, 14.758 hours/ns, 18.822 timesteps/s 93.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.412 | 52.412 | 52.412 | 0.0 | 98.65 Neigh | 0.30597 | 0.30597 | 0.30597 | 0.0 | 0.58 Comm | 0.097881 | 0.097881 | 0.097881 | 0.0 | 0.18 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.00 Modify | 0.2807 | 0.2807 | 0.2807 | 0.0 | 0.53 Other | | 0.03416 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.5096e+06 ave 1.5096e+06 max 1.5096e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1509596 Ave neighs/atom = 377.399 Neighbor list builds = 6 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${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 230114.301585519 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0