# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.520000003278256*${_u_distance} variable latticeconst_converted equal 3.520000003278256*1 lattice fcc ${latticeconst_converted} lattice fcc 3.52000000327826 Lattice spacing in x,y,z = 3.5200000 3.5200000 3.5200000 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (35.200000 35.200000 35.200000) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.001 seconds variable mass_converted equal 58.6934*${_u_mass} variable mass_converted equal 58.6934*1 kim_interactions Ni #=== BEGIN kim_interactions ================================== pair_style kim MEAM_LAMMPS_Wagner_2007_Ni__MO_444394830472_000 pair_coeff * * Ni #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 58.6934 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 43614.2081218568 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 43614.2081218568/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 43614.2081218568/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 43614.2081218568/(1*1*${_u_distance}) variable V0_metal equal 43614.2081218568/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 43614.2081218568*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 43614.2081218568 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -17627.791 -17627.791 -17800 -17800 333.15 333.15 43614.208 43614.208 4217.4031 4217.4031 1000 -17449.781 -17449.781 -17622.459 -17622.459 334.05733 334.05733 44046.904 44046.904 -1388.2897 -1388.2897 Loop time of 50.7631 on 1 procs for 1000 steps with 4000 atoms Performance: 1.702 ns/day, 14.101 hours/ns, 19.699 timesteps/s 82.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.465 | 50.465 | 50.465 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08024 | 0.08024 | 0.08024 | 0.0 | 0.16 Output | 9.18e-05 | 9.18e-05 | 9.18e-05 | 0.0 | 0.00 Modify | 0.18123 | 0.18123 | 0.18123 | 0.0 | 0.36 Other | | 0.03681 | | | 0.07 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 312000.0 ave 312000 max 312000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312000 Ave neighs/atom = 78.000000 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -17449.781 -17449.781 -17622.459 -17622.459 334.05733 334.05733 44046.904 44046.904 -1388.2897 -1388.2897 2000 -17450.519 -17450.519 -17624.209 -17624.209 336.01454 336.01454 44009.053 44009.053 -188.14654 -188.14654 Loop time of 50.9648 on 1 procs for 1000 steps with 4000 atoms Performance: 1.695 ns/day, 14.157 hours/ns, 19.621 timesteps/s 86.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.741 | 50.741 | 50.741 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040281 | 0.040281 | 0.040281 | 0.0 | 0.08 Output | 4.87e-05 | 4.87e-05 | 4.87e-05 | 0.0 | 0.00 Modify | 0.16421 | 0.16421 | 0.16421 | 0.0 | 0.32 Other | | 0.01924 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314906.0 ave 314906 max 314906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314906 Ave neighs/atom = 78.726500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -17450.519 -17450.519 -17624.209 -17624.209 336.01454 336.01454 44009.053 44009.053 -188.14654 -188.14654 3000 -17460.399 -17460.399 -17630.163 -17630.163 328.42007 328.42007 43993.339 43993.339 350.39276 350.39276 Loop time of 53.5468 on 1 procs for 1000 steps with 4000 atoms Performance: 1.614 ns/day, 14.874 hours/ns, 18.675 timesteps/s 82.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.31 | 53.31 | 53.31 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040422 | 0.040422 | 0.040422 | 0.0 | 0.08 Output | 4.95e-05 | 4.95e-05 | 4.95e-05 | 0.0 | 0.00 Modify | 0.17699 | 0.17699 | 0.17699 | 0.0 | 0.33 Other | | 0.01975 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314934.0 ave 314934 max 314934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314934 Ave neighs/atom = 78.733500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -17460.399 -17460.399 -17630.163 -17630.163 328.42007 328.42007 43993.339 43993.339 350.39276 350.39276 4000 -17452.458 -17452.458 -17624.328 -17624.328 332.4944 332.4944 44022.589 44022.589 -554.07669 -554.07669 Loop time of 51.704 on 1 procs for 1000 steps with 4000 atoms Performance: 1.671 ns/day, 14.362 hours/ns, 19.341 timesteps/s 85.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.443 | 51.443 | 51.443 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060112 | 0.060112 | 0.060112 | 0.0 | 0.12 Output | 4.96e-05 | 4.96e-05 | 4.96e-05 | 0.0 | 0.00 Modify | 0.18195 | 0.18195 | 0.18195 | 0.0 | 0.35 Other | | 0.0193 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314914.0 ave 314914 max 314914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314914 Ave neighs/atom = 78.728500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -17452.458 -17452.458 -17624.328 -17624.328 332.4944 332.4944 44022.589 44022.589 -554.07669 -554.07669 5000 -17452.106 -17452.106 -17627.367 -17627.367 339.05361 339.05361 43994.28 43994.28 537.20451 537.20451 Loop time of 54.4873 on 1 procs for 1000 steps with 4000 atoms Performance: 1.586 ns/day, 15.135 hours/ns, 18.353 timesteps/s 81.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.188 | 54.188 | 54.188 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059669 | 0.059669 | 0.059669 | 0.0 | 0.11 Output | 3.66e-05 | 3.66e-05 | 3.66e-05 | 0.0 | 0.00 Modify | 0.19998 | 0.19998 | 0.19998 | 0.0 | 0.37 Other | | 0.03975 | | | 0.07 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314944.0 ave 314944 max 314944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314944 Ave neighs/atom = 78.736000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.248612433333, Press = 440.701901353722 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -17452.106 -17452.106 -17627.367 -17627.367 339.05361 339.05361 43994.28 43994.28 537.20451 537.20451 6000 -17458.012 -17458.012 -17630.123 -17630.123 332.95955 332.95955 44003.222 44003.222 -71.857638 -71.857638 Loop time of 52.9395 on 1 procs for 1000 steps with 4000 atoms Performance: 1.632 ns/day, 14.705 hours/ns, 18.889 timesteps/s 83.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.686 | 52.686 | 52.686 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042712 | 0.042712 | 0.042712 | 0.0 | 0.08 Output | 3.46e-05 | 3.46e-05 | 3.46e-05 | 0.0 | 0.00 Modify | 0.19098 | 0.19098 | 0.19098 | 0.0 | 0.36 Other | | 0.0193 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314970.0 ave 314970 max 314970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314970 Ave neighs/atom = 78.742500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.364276046522, Press = -28.0718459421705 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -17458.012 -17458.012 -17630.123 -17630.123 332.95955 332.95955 44003.222 44003.222 -71.857638 -71.857638 7000 -17453.221 -17453.221 -17625.918 -17625.918 334.09384 334.09384 44046.927 44046.927 -1661.179 -1661.179 Loop time of 53.311 on 1 procs for 1000 steps with 4000 atoms Performance: 1.621 ns/day, 14.809 hours/ns, 18.758 timesteps/s 83.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.056 | 53.056 | 53.056 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040423 | 0.040423 | 0.040423 | 0.0 | 0.08 Output | 3.51e-05 | 3.51e-05 | 3.51e-05 | 0.0 | 0.00 Modify | 0.1952 | 0.1952 | 0.1952 | 0.0 | 0.37 Other | | 0.01912 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314874.0 ave 314874 max 314874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314874 Ave neighs/atom = 78.718500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.489523002861, Press = 30.5771100555184 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -17453.221 -17453.221 -17625.918 -17625.918 334.09384 334.09384 44046.927 44046.927 -1661.179 -1661.179 8000 -17454.175 -17454.175 -17624.516 -17624.516 329.53777 329.53777 43929.781 43929.781 3012.4717 3012.4717 Loop time of 53.8041 on 1 procs for 1000 steps with 4000 atoms Performance: 1.606 ns/day, 14.946 hours/ns, 18.586 timesteps/s 82.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.514 | 53.514 | 53.514 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040593 | 0.040593 | 0.040593 | 0.0 | 0.08 Output | 3.47e-05 | 3.47e-05 | 3.47e-05 | 0.0 | 0.00 Modify | 0.21021 | 0.21021 | 0.21021 | 0.0 | 0.39 Other | | 0.03939 | | | 0.07 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314902.0 ave 314902 max 314902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314902 Ave neighs/atom = 78.725500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.117919504333, Press = 8.41768302104297 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -17454.175 -17454.175 -17624.516 -17624.516 329.53777 329.53777 43929.781 43929.781 3012.4717 3012.4717 9000 -17459.47 -17459.47 -17629.664 -17629.664 329.25194 329.25194 44019.035 44019.035 -840.5603 -840.5603 Loop time of 51.955 on 1 procs for 1000 steps with 4000 atoms Performance: 1.663 ns/day, 14.432 hours/ns, 19.247 timesteps/s 85.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.664 | 51.664 | 51.664 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040721 | 0.040721 | 0.040721 | 0.0 | 0.08 Output | 2.86e-05 | 2.86e-05 | 2.86e-05 | 0.0 | 0.00 Modify | 0.23114 | 0.23114 | 0.23114 | 0.0 | 0.44 Other | | 0.01925 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 315234.0 ave 315234 max 315234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 315234 Ave neighs/atom = 78.808500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.76689474082, Press = -4.28758341539874 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -17459.47 -17459.47 -17629.664 -17629.664 329.25194 329.25194 44019.035 44019.035 -840.5603 -840.5603 10000 -17455.077 -17455.077 -17627.909 -17627.909 334.35487 334.35487 44010.511 44010.511 -337.53011 -337.53011 Loop time of 50.3858 on 1 procs for 1000 steps with 4000 atoms Performance: 1.715 ns/day, 13.996 hours/ns, 19.847 timesteps/s 87.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.108 | 50.108 | 50.108 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039409 | 0.039409 | 0.039409 | 0.0 | 0.08 Output | 5.44e-05 | 5.44e-05 | 5.44e-05 | 0.0 | 0.00 Modify | 0.21878 | 0.21878 | 0.21878 | 0.0 | 0.43 Other | | 0.01948 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314830.0 ave 314830 max 314830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314830 Ave neighs/atom = 78.707500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.903843993716, Press = 9.79922948602217 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -17455.077 -17455.077 -17627.909 -17627.909 334.35487 334.35487 44010.511 44010.511 -337.53011 -337.53011 11000 -17452.544 -17452.544 -17627.308 -17627.308 338.09332 338.09332 43966.313 43966.313 1657.6075 1657.6075 Loop time of 50.846 on 1 procs for 1000 steps with 4000 atoms Performance: 1.699 ns/day, 14.124 hours/ns, 19.667 timesteps/s 86.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.57 | 50.57 | 50.57 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041766 | 0.041766 | 0.041766 | 0.0 | 0.08 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.19432 | 0.19432 | 0.19432 | 0.0 | 0.38 Other | | 0.0395 | | | 0.08 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314892.0 ave 314892 max 314892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314892 Ave neighs/atom = 78.723000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.992278160514, Press = 2.68473605358571 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -17452.544 -17452.544 -17627.308 -17627.308 338.09332 338.09332 43966.313 43966.313 1657.6075 1657.6075 12000 -17449.334 -17449.334 -17627.204 -17627.204 344.10069 344.10069 44041.328 44041.328 -1445.9417 -1445.9417 Loop time of 48.7596 on 1 procs for 1000 steps with 4000 atoms Performance: 1.772 ns/day, 13.544 hours/ns, 20.509 timesteps/s 90.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.523 | 48.523 | 48.523 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042495 | 0.042495 | 0.042495 | 0.0 | 0.09 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.17113 | 0.17113 | 0.17113 | 0.0 | 0.35 Other | | 0.0225 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 315050.0 ave 315050 max 315050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 315050 Ave neighs/atom = 78.762500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.983655687651, Press = -4.82315704791835 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -17449.334 -17449.334 -17627.204 -17627.204 344.10069 344.10069 44041.328 44041.328 -1445.9417 -1445.9417 13000 -17454.936 -17454.936 -17629.023 -17629.023 336.78235 336.78235 44025.091 44025.091 -1013.338 -1013.338 Loop time of 50.3804 on 1 procs for 1000 steps with 4000 atoms Performance: 1.715 ns/day, 13.995 hours/ns, 19.849 timesteps/s 87.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.133 | 50.133 | 50.133 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059619 | 0.059619 | 0.059619 | 0.0 | 0.12 Output | 4.3e-05 | 4.3e-05 | 4.3e-05 | 0.0 | 0.00 Modify | 0.16801 | 0.16801 | 0.16801 | 0.0 | 0.33 Other | | 0.01925 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314804.0 ave 314804 max 314804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314804 Ave neighs/atom = 78.701000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.348613325596, Press = 9.72942705232449 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -17454.936 -17454.936 -17629.023 -17629.023 336.78235 336.78235 44025.091 44025.091 -1013.338 -1013.338 14000 -17445.435 -17445.435 -17626.398 -17626.398 350.08361 350.08361 43944.299 43944.299 2568.4853 2568.4853 Loop time of 47.9543 on 1 procs for 1000 steps with 4000 atoms Performance: 1.802 ns/day, 13.321 hours/ns, 20.853 timesteps/s 92.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.723 | 47.723 | 47.723 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042987 | 0.042987 | 0.042987 | 0.0 | 0.09 Output | 3.62e-05 | 3.62e-05 | 3.62e-05 | 0.0 | 0.00 Modify | 0.16926 | 0.16926 | 0.16926 | 0.0 | 0.35 Other | | 0.01944 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314802.0 ave 314802 max 314802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314802 Ave neighs/atom = 78.700500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.439424220045, Press = 2.00009308267767 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -17445.435 -17445.435 -17626.398 -17626.398 350.08361 350.08361 43944.299 43944.299 2568.4853 2568.4853 15000 -17457.112 -17457.112 -17632.317 -17632.317 338.94629 338.94629 44040.71 44040.71 -1651.5662 -1651.5662 Loop time of 48.0862 on 1 procs for 1000 steps with 4000 atoms Performance: 1.797 ns/day, 13.357 hours/ns, 20.796 timesteps/s 92.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.854 | 47.854 | 47.854 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0407 | 0.0407 | 0.0407 | 0.0 | 0.08 Output | 3.83e-05 | 3.83e-05 | 3.83e-05 | 0.0 | 0.00 Modify | 0.17243 | 0.17243 | 0.17243 | 0.0 | 0.36 Other | | 0.01942 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 315276.0 ave 315276 max 315276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 315276 Ave neighs/atom = 78.819000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.572303495567, Press = -1.82372306407086 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -17457.112 -17457.112 -17632.317 -17632.317 338.94629 338.94629 44040.71 44040.71 -1651.5662 -1651.5662 16000 -17458.991 -17458.991 -17627.796 -17627.796 326.56496 326.56496 44001.889 44001.889 -59.636762 -59.636762 Loop time of 48.8402 on 1 procs for 1000 steps with 4000 atoms Performance: 1.769 ns/day, 13.567 hours/ns, 20.475 timesteps/s 90.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.597 | 48.597 | 48.597 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039853 | 0.039853 | 0.039853 | 0.0 | 0.08 Output | 4.21e-05 | 4.21e-05 | 4.21e-05 | 0.0 | 0.00 Modify | 0.18336 | 0.18336 | 0.18336 | 0.0 | 0.38 Other | | 0.01944 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314754.0 ave 314754 max 314754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314754 Ave neighs/atom = 78.688500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.431728440179, Press = 5.49629356336205 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -17458.991 -17458.991 -17627.796 -17627.796 326.56496 326.56496 44001.889 44001.889 -59.636762 -59.636762 17000 -17453.057 -17453.057 -17626.147 -17626.147 334.85555 334.85555 43980.704 43980.704 900.01413 900.01413 Loop time of 48.0013 on 1 procs for 1000 steps with 4000 atoms Performance: 1.800 ns/day, 13.334 hours/ns, 20.833 timesteps/s 92.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.721 | 47.721 | 47.721 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080333 | 0.080333 | 0.080333 | 0.0 | 0.17 Output | 3.51e-05 | 3.51e-05 | 3.51e-05 | 0.0 | 0.00 Modify | 0.18048 | 0.18048 | 0.18048 | 0.0 | 0.38 Other | | 0.01926 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314962.0 ave 314962 max 314962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314962 Ave neighs/atom = 78.740500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.334993752174, Press = -0.702893750290671 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -17453.057 -17453.057 -17626.147 -17626.147 334.85555 334.85555 43980.704 43980.704 900.01413 900.01413 18000 -17458.139 -17458.139 -17628.785 -17628.785 330.12595 330.12595 44022.322 44022.322 -867.98701 -867.98701 Loop time of 48.4867 on 1 procs for 1000 steps with 4000 atoms Performance: 1.782 ns/day, 13.469 hours/ns, 20.624 timesteps/s 91.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.222 | 48.222 | 48.222 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060442 | 0.060442 | 0.060442 | 0.0 | 0.12 Output | 4.14e-05 | 4.14e-05 | 4.14e-05 | 0.0 | 0.00 Modify | 0.18517 | 0.18517 | 0.18517 | 0.0 | 0.38 Other | | 0.01944 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 315020.0 ave 315020 max 315020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 315020 Ave neighs/atom = 78.755000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.317535453093, Press = 1.37166817616178 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -17458.139 -17458.139 -17628.785 -17628.785 330.12595 330.12595 44022.322 44022.322 -867.98701 -867.98701 19000 -17454.184 -17454.184 -17626.645 -17626.645 333.63871 333.63871 43991.934 43991.934 479.42009 479.42009 Loop time of 47.2691 on 1 procs for 1000 steps with 4000 atoms Performance: 1.828 ns/day, 13.130 hours/ns, 21.155 timesteps/s 93.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.992 | 46.992 | 46.992 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041253 | 0.041253 | 0.041253 | 0.0 | 0.09 Output | 3.75e-05 | 3.75e-05 | 3.75e-05 | 0.0 | 0.00 Modify | 0.21615 | 0.21615 | 0.21615 | 0.0 | 0.46 Other | | 0.01937 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314918.0 ave 314918 max 314918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314918 Ave neighs/atom = 78.729500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.356291461712, Press = 3.60892796950555 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -17454.184 -17454.184 -17626.645 -17626.645 333.63871 333.63871 43991.934 43991.934 479.42009 479.42009 20000 -17457.768 -17457.768 -17626.48 -17626.48 326.38479 326.38479 43964.501 43964.501 1644.1239 1644.1239 Loop time of 47.9636 on 1 procs for 1000 steps with 4000 atoms Performance: 1.801 ns/day, 13.323 hours/ns, 20.849 timesteps/s 92.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.714 | 47.714 | 47.714 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039758 | 0.039758 | 0.039758 | 0.0 | 0.08 Output | 3.66e-05 | 3.66e-05 | 3.66e-05 | 0.0 | 0.00 Modify | 0.17095 | 0.17095 | 0.17095 | 0.0 | 0.36 Other | | 0.03921 | | | 0.08 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314978.0 ave 314978 max 314978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314978 Ave neighs/atom = 78.744500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.305723576885, Press = -1.74244795333323 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -17457.768 -17457.768 -17626.48 -17626.48 326.38479 326.38479 43964.501 43964.501 1644.1239 1644.1239 21000 -17456.084 -17456.084 -17626.363 -17626.363 329.41604 329.41604 44074.927 44074.927 -2839.5513 -2839.5513 Loop time of 48.4961 on 1 procs for 1000 steps with 4000 atoms Performance: 1.782 ns/day, 13.471 hours/ns, 20.620 timesteps/s 91.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.259 | 48.259 | 48.259 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039592 | 0.039592 | 0.039592 | 0.0 | 0.08 Output | 5.32e-05 | 5.32e-05 | 5.32e-05 | 0.0 | 0.00 Modify | 0.17809 | 0.17809 | 0.17809 | 0.0 | 0.37 Other | | 0.01926 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 315124.0 ave 315124 max 315124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 315124 Ave neighs/atom = 78.781000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.300107070784, Press = 0.22211937555997 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -17456.084 -17456.084 -17626.363 -17626.363 329.41604 329.41604 44074.927 44074.927 -2839.5513 -2839.5513 22000 -17451.429 -17451.429 -17623.649 -17623.649 333.17061 333.17061 43965.222 43965.222 1667.5399 1667.5399 Loop time of 47.8487 on 1 procs for 1000 steps with 4000 atoms Performance: 1.806 ns/day, 13.291 hours/ns, 20.899 timesteps/s 92.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.61 | 47.61 | 47.61 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040681 | 0.040681 | 0.040681 | 0.0 | 0.09 Output | 3.5e-05 | 3.5e-05 | 3.5e-05 | 0.0 | 0.00 Modify | 0.17782 | 0.17782 | 0.17782 | 0.0 | 0.37 Other | | 0.01985 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314842.0 ave 314842 max 314842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314842 Ave neighs/atom = 78.710500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.221542785225, Press = 4.66852645487001 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -17451.429 -17451.429 -17623.649 -17623.649 333.17061 333.17061 43965.222 43965.222 1667.5399 1667.5399 23000 -17451.924 -17451.924 -17627.661 -17627.661 339.97587 339.97587 44002.275 44002.275 44.909194 44.909194 Loop time of 48.9471 on 1 procs for 1000 steps with 4000 atoms Performance: 1.765 ns/day, 13.596 hours/ns, 20.430 timesteps/s 90.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.699 | 48.699 | 48.699 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06008 | 0.06008 | 0.06008 | 0.0 | 0.12 Output | 4.31e-05 | 4.31e-05 | 4.31e-05 | 0.0 | 0.00 Modify | 0.1684 | 0.1684 | 0.1684 | 0.0 | 0.34 Other | | 0.01938 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 315178.0 ave 315178 max 315178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 315178 Ave neighs/atom = 78.794500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.218137340293, Press = -0.713698866086536 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -17451.924 -17451.924 -17627.661 -17627.661 339.97587 339.97587 44002.275 44002.275 44.909194 44.909194 24000 -17455.594 -17455.594 -17629.486 -17629.486 336.40578 336.40578 44017.254 44017.254 -685.42515 -685.42515 Loop time of 47.5459 on 1 procs for 1000 steps with 4000 atoms Performance: 1.817 ns/day, 13.207 hours/ns, 21.032 timesteps/s 92.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.317 | 47.317 | 47.317 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040357 | 0.040357 | 0.040357 | 0.0 | 0.08 Output | 3.49e-05 | 3.49e-05 | 3.49e-05 | 0.0 | 0.00 Modify | 0.16963 | 0.16963 | 0.16963 | 0.0 | 0.36 Other | | 0.0191 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 315014.0 ave 315014 max 315014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 315014 Ave neighs/atom = 78.753500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.250690934753, Press = 1.68417831146655 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -17455.594 -17455.594 -17629.486 -17629.486 336.40578 336.40578 44017.254 44017.254 -685.42515 -685.42515 25000 -17451.377 -17451.377 -17625.935 -17625.935 337.69419 337.69419 43958.016 43958.016 1949.4066 1949.4066 Loop time of 48.5197 on 1 procs for 1000 steps with 4000 atoms Performance: 1.781 ns/day, 13.478 hours/ns, 20.610 timesteps/s 91.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.278 | 48.278 | 48.278 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04285 | 0.04285 | 0.04285 | 0.0 | 0.09 Output | 3.74e-05 | 3.74e-05 | 3.74e-05 | 0.0 | 0.00 Modify | 0.17903 | 0.17903 | 0.17903 | 0.0 | 0.37 Other | | 0.01956 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314954.0 ave 314954 max 314954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314954 Ave neighs/atom = 78.738500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.284602405326, Press = 0.517234069638565 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -17451.377 -17451.377 -17625.935 -17625.935 337.69419 337.69419 43958.016 43958.016 1949.4066 1949.4066 26000 -17455.018 -17455.018 -17628.06 -17628.06 334.76151 334.76151 44041.162 44041.162 -1456.4486 -1456.4486 Loop time of 45.909 on 1 procs for 1000 steps with 4000 atoms Performance: 1.882 ns/day, 12.753 hours/ns, 21.782 timesteps/s 96.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.682 | 45.682 | 45.682 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039784 | 0.039784 | 0.039784 | 0.0 | 0.09 Output | 2.99e-05 | 2.99e-05 | 2.99e-05 | 0.0 | 0.00 Modify | 0.16832 | 0.16832 | 0.16832 | 0.0 | 0.37 Other | | 0.01908 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 315156.0 ave 315156 max 315156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 315156 Ave neighs/atom = 78.789000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.292807785522, Press = -0.940286395220928 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -17455.018 -17455.018 -17628.06 -17628.06 334.76151 334.76151 44041.162 44041.162 -1456.4486 -1456.4486 27000 -17453.424 -17453.424 -17626.79 -17626.79 335.38888 335.38888 43994.164 43994.164 374.71641 374.71641 Loop time of 47.2247 on 1 procs for 1000 steps with 4000 atoms Performance: 1.830 ns/day, 13.118 hours/ns, 21.175 timesteps/s 93.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.977 | 46.977 | 46.977 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040111 | 0.040111 | 0.040111 | 0.0 | 0.08 Output | 3.73e-05 | 3.73e-05 | 3.73e-05 | 0.0 | 0.00 Modify | 0.18835 | 0.18835 | 0.18835 | 0.0 | 0.40 Other | | 0.01939 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314896.0 ave 314896 max 314896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314896 Ave neighs/atom = 78.724000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.402315788781, Press = 3.2175234573387 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -17453.424 -17453.424 -17626.79 -17626.79 335.38888 335.38888 43994.164 43994.164 374.71641 374.71641 28000 -17451.577 -17451.577 -17625.905 -17625.905 337.24953 337.24953 43930.602 43930.602 3046.7625 3046.7625 Loop time of 45.7838 on 1 procs for 1000 steps with 4000 atoms Performance: 1.887 ns/day, 12.718 hours/ns, 21.842 timesteps/s 96.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.557 | 45.557 | 45.557 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039379 | 0.039379 | 0.039379 | 0.0 | 0.09 Output | 3.65e-05 | 3.65e-05 | 3.65e-05 | 0.0 | 0.00 Modify | 0.16775 | 0.16775 | 0.16775 | 0.0 | 0.37 Other | | 0.01918 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 315064.0 ave 315064 max 315064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 315064 Ave neighs/atom = 78.766000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.412671903465, Press = -3.5015546629248 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -17451.577 -17451.577 -17625.905 -17625.905 337.24953 337.24953 43930.602 43930.602 3046.7625 3046.7625 29000 -17455.008 -17455.008 -17628.178 -17628.178 335.00865 335.00865 44059.119 44059.119 -2242.8066 -2242.8066 Loop time of 45.5421 on 1 procs for 1000 steps with 4000 atoms Performance: 1.897 ns/day, 12.651 hours/ns, 21.958 timesteps/s 96.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.304 | 45.304 | 45.304 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042058 | 0.042058 | 0.042058 | 0.0 | 0.09 Output | 3.88e-05 | 3.88e-05 | 3.88e-05 | 0.0 | 0.00 Modify | 0.17726 | 0.17726 | 0.17726 | 0.0 | 0.39 Other | | 0.01917 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 315156.0 ave 315156 max 315156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 315156 Ave neighs/atom = 78.789000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.326506822432, Press = 0.824483533544104 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -17455.008 -17455.008 -17628.178 -17628.178 335.00865 335.00865 44059.119 44059.119 -2242.8066 -2242.8066 30000 -17455.371 -17455.371 -17627.832 -17627.832 333.6378 333.6378 43978.308 43978.308 1082.0322 1082.0322 Loop time of 46.1332 on 1 procs for 1000 steps with 4000 atoms Performance: 1.873 ns/day, 12.815 hours/ns, 21.676 timesteps/s 95.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.878 | 45.878 | 45.878 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040021 | 0.040021 | 0.040021 | 0.0 | 0.09 Output | 4.29e-05 | 4.29e-05 | 4.29e-05 | 0.0 | 0.00 Modify | 0.19584 | 0.19584 | 0.19584 | 0.0 | 0.42 Other | | 0.0194 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314792.0 ave 314792 max 314792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314792 Ave neighs/atom = 78.698000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.288029837218, Press = 2.16922543235085 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -17455.371 -17455.371 -17627.832 -17627.832 333.6378 333.6378 43978.308 43978.308 1082.0322 1082.0322 31000 -17453.319 -17453.319 -17624.09 -17624.09 330.36803 330.36803 43991.624 43991.624 533.19594 533.19594 Loop time of 46.8652 on 1 procs for 1000 steps with 4000 atoms Performance: 1.844 ns/day, 13.018 hours/ns, 21.338 timesteps/s 94.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.597 | 46.597 | 46.597 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064175 | 0.064175 | 0.064175 | 0.0 | 0.14 Output | 2.58e-05 | 2.58e-05 | 2.58e-05 | 0.0 | 0.00 Modify | 0.1843 | 0.1843 | 0.1843 | 0.0 | 0.39 Other | | 0.01925 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314952.0 ave 314952 max 314952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314952 Ave neighs/atom = 78.738000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.189200388904, Press = -0.803582118136221 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -17453.319 -17453.319 -17624.09 -17624.09 330.36803 330.36803 43991.624 43991.624 533.19594 533.19594 32000 -17454.23 -17454.23 -17624.34 -17624.34 329.09025 329.09025 44037.954 44037.954 -1088.3687 -1088.3687 Loop time of 47.1665 on 1 procs for 1000 steps with 4000 atoms Performance: 1.832 ns/day, 13.102 hours/ns, 21.202 timesteps/s 92.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.919 | 46.919 | 46.919 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039332 | 0.039332 | 0.039332 | 0.0 | 0.08 Output | 3.47e-05 | 3.47e-05 | 3.47e-05 | 0.0 | 0.00 Modify | 0.1887 | 0.1887 | 0.1887 | 0.0 | 0.40 Other | | 0.01921 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 315078.0 ave 315078 max 315078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 315078 Ave neighs/atom = 78.769500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.151792584036, Press = 1.31592333175876 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -17454.23 -17454.23 -17624.34 -17624.34 329.09025 329.09025 44037.954 44037.954 -1088.3687 -1088.3687 33000 -17455.484 -17455.484 -17627.303 -17627.303 332.39543 332.39543 43975.974 43975.974 1188.85 1188.85 Loop time of 47.0256 on 1 procs for 1000 steps with 4000 atoms Performance: 1.837 ns/day, 13.063 hours/ns, 21.265 timesteps/s 94.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.799 | 46.799 | 46.799 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039701 | 0.039701 | 0.039701 | 0.0 | 0.08 Output | 3.82e-05 | 3.82e-05 | 3.82e-05 | 0.0 | 0.00 Modify | 0.1676 | 0.1676 | 0.1676 | 0.0 | 0.36 Other | | 0.01929 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314890.0 ave 314890 max 314890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314890 Ave neighs/atom = 78.722500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.174503120801, Press = 1.50184776151754 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -17455.484 -17455.484 -17627.303 -17627.303 332.39543 332.39543 43975.974 43975.974 1188.85 1188.85 34000 -17451.216 -17451.216 -17624.649 -17624.649 335.51812 335.51812 44009.743 44009.743 -163.91249 -163.91249 Loop time of 45.0624 on 1 procs for 1000 steps with 4000 atoms Performance: 1.917 ns/day, 12.517 hours/ns, 22.191 timesteps/s 97.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.836 | 44.836 | 44.836 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040122 | 0.040122 | 0.040122 | 0.0 | 0.09 Output | 4.07e-05 | 4.07e-05 | 4.07e-05 | 0.0 | 0.00 Modify | 0.16697 | 0.16697 | 0.16697 | 0.0 | 0.37 Other | | 0.01912 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 315002.0 ave 315002 max 315002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 315002 Ave neighs/atom = 78.750500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.094138528774, Press = -1.3839257795519 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -17451.216 -17451.216 -17624.649 -17624.649 335.51812 335.51812 44009.743 44009.743 -163.91249 -163.91249 35000 -17451.414 -17451.414 -17628.331 -17628.331 342.25922 342.25922 44063.175 44063.175 -2356.9115 -2356.9115 Loop time of 45.8924 on 1 procs for 1000 steps with 4000 atoms Performance: 1.883 ns/day, 12.748 hours/ns, 21.790 timesteps/s 95.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.658 | 45.658 | 45.658 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039114 | 0.039114 | 0.039114 | 0.0 | 0.09 Output | 3.7e-05 | 3.7e-05 | 3.7e-05 | 0.0 | 0.00 Modify | 0.17647 | 0.17647 | 0.17647 | 0.0 | 0.38 Other | | 0.01898 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 315020.0 ave 315020 max 315020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 315020 Ave neighs/atom = 78.755000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.117099309488, Press = 2.59218200106688 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -17451.414 -17451.414 -17628.331 -17628.331 342.25922 342.25922 44063.175 44063.175 -2356.9115 -2356.9115 36000 -17455.17 -17455.17 -17628.215 -17628.215 334.76575 334.76575 43949.839 43949.839 1967.9065 1967.9065 Loop time of 45.9411 on 1 procs for 1000 steps with 4000 atoms Performance: 1.881 ns/day, 12.761 hours/ns, 21.767 timesteps/s 96.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.713 | 45.713 | 45.713 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039627 | 0.039627 | 0.039627 | 0.0 | 0.09 Output | 3.73e-05 | 3.73e-05 | 3.73e-05 | 0.0 | 0.00 Modify | 0.16938 | 0.16938 | 0.16938 | 0.0 | 0.37 Other | | 0.01918 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314830.0 ave 314830 max 314830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314830 Ave neighs/atom = 78.707500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.198963401491, Press = 1.15754769706928 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -17455.17 -17455.17 -17628.215 -17628.215 334.76575 334.76575 43949.839 43949.839 1967.9065 1967.9065 37000 -17448.995 -17448.995 -17623.202 -17623.202 337.01361 337.01361 44029.253 44029.253 -658.83593 -658.83593 Loop time of 45.6226 on 1 procs for 1000 steps with 4000 atoms Performance: 1.894 ns/day, 12.673 hours/ns, 21.919 timesteps/s 96.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.384 | 45.384 | 45.384 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039559 | 0.039559 | 0.039559 | 0.0 | 0.09 Output | 5.51e-05 | 5.51e-05 | 5.51e-05 | 0.0 | 0.00 Modify | 0.17926 | 0.17926 | 0.17926 | 0.0 | 0.39 Other | | 0.01939 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 315134.0 ave 315134 max 315134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 315134 Ave neighs/atom = 78.783500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.250510721564, Press = -0.407227836709037 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -17448.995 -17448.995 -17623.202 -17623.202 337.01361 337.01361 44029.253 44029.253 -658.83593 -658.83593 38000 -17452.267 -17452.267 -17627.425 -17627.425 338.8542 338.8542 43993.093 43993.093 554.72981 554.72981 Loop time of 46.7731 on 1 procs for 1000 steps with 4000 atoms Performance: 1.847 ns/day, 12.993 hours/ns, 21.380 timesteps/s 94.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.543 | 46.543 | 46.543 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040076 | 0.040076 | 0.040076 | 0.0 | 0.09 Output | 3.69e-05 | 3.69e-05 | 3.69e-05 | 0.0 | 0.00 Modify | 0.17104 | 0.17104 | 0.17104 | 0.0 | 0.37 Other | | 0.01935 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314964.0 ave 314964 max 314964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314964 Ave neighs/atom = 78.741000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.235252999074, Press = 1.64052382112394 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -17452.267 -17452.267 -17627.425 -17627.425 338.8542 338.8542 43993.093 43993.093 554.72981 554.72981 39000 -17454.539 -17454.539 -17626.9 -17626.9 333.44445 333.44445 43976.583 43976.583 1102.2799 1102.2799 Loop time of 46.0694 on 1 procs for 1000 steps with 4000 atoms Performance: 1.875 ns/day, 12.797 hours/ns, 21.706 timesteps/s 95.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.828 | 45.828 | 45.828 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039625 | 0.039625 | 0.039625 | 0.0 | 0.09 Output | 3.55e-05 | 3.55e-05 | 3.55e-05 | 0.0 | 0.00 Modify | 0.18276 | 0.18276 | 0.18276 | 0.0 | 0.40 Other | | 0.01915 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 315058.0 ave 315058 max 315058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 315058 Ave neighs/atom = 78.764500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.164042255961, Press = -0.536668061904755 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -17454.539 -17454.539 -17626.9 -17626.9 333.44445 333.44445 43976.583 43976.583 1102.2799 1102.2799 40000 -17456.763 -17456.763 -17627.985 -17627.985 331.24064 331.24064 44052.535 44052.535 -1963.2322 -1963.2322 Loop time of 46.1635 on 1 procs for 1000 steps with 4000 atoms Performance: 1.872 ns/day, 12.823 hours/ns, 21.662 timesteps/s 95.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.915 | 45.915 | 45.915 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03968 | 0.03968 | 0.03968 | 0.0 | 0.09 Output | 3.23e-05 | 3.23e-05 | 3.23e-05 | 0.0 | 0.00 Modify | 0.18963 | 0.18963 | 0.18963 | 0.0 | 0.41 Other | | 0.01928 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314994.0 ave 314994 max 314994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314994 Ave neighs/atom = 78.748500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.158481181327, Press = 0.649553592889943 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -17456.763 -17456.763 -17627.985 -17627.985 331.24064 331.24064 44052.535 44052.535 -1963.2322 -1963.2322 41000 -17453.967 -17453.967 -17625.983 -17625.983 332.77731 332.77731 43969.69 43969.69 1229.5542 1229.5542 Loop time of 45.9432 on 1 procs for 1000 steps with 4000 atoms Performance: 1.881 ns/day, 12.762 hours/ns, 21.766 timesteps/s 95.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.717 | 45.717 | 45.717 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039552 | 0.039552 | 0.039552 | 0.0 | 0.09 Output | 3.72e-05 | 3.72e-05 | 3.72e-05 | 0.0 | 0.00 Modify | 0.16729 | 0.16729 | 0.16729 | 0.0 | 0.36 Other | | 0.01902 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314708.0 ave 314708 max 314708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314708 Ave neighs/atom = 78.677000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.161003274566, Press = 1.88844740724898 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -17453.967 -17453.967 -17625.983 -17625.983 332.77731 332.77731 43969.69 43969.69 1229.5542 1229.5542 42000 -17454.52 -17454.52 -17626.812 -17626.812 333.31083 333.31083 43990.292 43990.292 531.65805 531.65805 Loop time of 47.1847 on 1 procs for 1000 steps with 4000 atoms Performance: 1.831 ns/day, 13.107 hours/ns, 21.193 timesteps/s 94.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.954 | 46.954 | 46.954 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041919 | 0.041919 | 0.041919 | 0.0 | 0.09 Output | 3.68e-05 | 3.68e-05 | 3.68e-05 | 0.0 | 0.00 Modify | 0.16919 | 0.16919 | 0.16919 | 0.0 | 0.36 Other | | 0.01977 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 315150.0 ave 315150 max 315150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 315150 Ave neighs/atom = 78.787500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.169647880376, Press = -1.38485096851824 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -17454.52 -17454.52 -17626.812 -17626.812 333.31083 333.31083 43990.292 43990.292 531.65805 531.65805 43000 -17459.347 -17459.347 -17628.767 -17628.767 327.75457 327.75457 44052.453 44052.453 -2064.8777 -2064.8777 Loop time of 47.1434 on 1 procs for 1000 steps with 4000 atoms Performance: 1.833 ns/day, 13.095 hours/ns, 21.212 timesteps/s 94.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.917 | 46.917 | 46.917 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039508 | 0.039508 | 0.039508 | 0.0 | 0.08 Output | 3.61e-05 | 3.61e-05 | 3.61e-05 | 0.0 | 0.00 Modify | 0.16802 | 0.16802 | 0.16802 | 0.0 | 0.36 Other | | 0.01907 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 315052.0 ave 315052 max 315052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 315052 Ave neighs/atom = 78.763000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.217412812393, Press = 1.55171915311222 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -17459.347 -17459.347 -17628.767 -17628.767 327.75457 327.75457 44052.453 44052.453 -2064.8777 -2064.8777 44000 -17453.804 -17453.804 -17624.714 -17624.714 330.63741 330.63741 43962.163 43962.163 1778.7549 1778.7549 Loop time of 46.0536 on 1 procs for 1000 steps with 4000 atoms Performance: 1.876 ns/day, 12.793 hours/ns, 21.714 timesteps/s 95.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.826 | 45.826 | 45.826 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039937 | 0.039937 | 0.039937 | 0.0 | 0.09 Output | 7.1e-05 | 7.1e-05 | 7.1e-05 | 0.0 | 0.00 Modify | 0.16843 | 0.16843 | 0.16843 | 0.0 | 0.37 Other | | 0.01945 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314856.0 ave 314856 max 314856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314856 Ave neighs/atom = 78.714000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.186082627132, Press = 1.01171096547353 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -17453.804 -17453.804 -17624.714 -17624.714 330.63741 330.63741 43962.163 43962.163 1778.7549 1778.7549 45000 -17455.75 -17455.75 -17628.305 -17628.305 333.81979 333.81979 44009.749 44009.749 -364.58943 -364.58943 Loop time of 46.4429 on 1 procs for 1000 steps with 4000 atoms Performance: 1.860 ns/day, 12.901 hours/ns, 21.532 timesteps/s 97.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.214 | 46.214 | 46.214 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040417 | 0.040417 | 0.040417 | 0.0 | 0.09 Output | 3.57e-05 | 3.57e-05 | 3.57e-05 | 0.0 | 0.00 Modify | 0.16915 | 0.16915 | 0.16915 | 0.0 | 0.36 Other | | 0.01954 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 315266.0 ave 315266 max 315266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 315266 Ave neighs/atom = 78.816500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 44003.8214294585 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0