# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for # Simulator Models variable _u_distance equal 1.0 variable _u_energy equal 1.0 variable _u_mass equal 1.0 variable _u_time equal 1.0 variable _u_pressure equal 1.0 variable _u_temperature equal 1.0 # This line may be swapped out by kim-lammps-preprocessor if running against a Simulator # Model whose atom_style is not 'atomic' atom_style atomic # 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.452464193105698*${_u_distance} variable latticeconst_converted equal 3.452464193105698*1 lattice fcc ${latticeconst_converted} lattice fcc 3.4524641931057 Lattice spacing in x,y,z = 3.45246 3.45246 3.45246 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (34.5246 34.5246 34.5246) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.0104749 secs variable mass_converted equal 58.6934*${_u_mass} variable mass_converted equal 58.6934*1 # specify which KIM Model to use pair_style kim EAM_Dynamo_MishinMehlPapaconstantopoulos_2002_NiAl__MO_109933561507_005 pair_coeff * * Ni 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 41151.6780380483 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 41151.6780380483/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 41151.6780380483/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 41151.6780380483/(1*1*${_u_distance}) variable V0_metal equal 41151.6780380483/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 41151.6780380483*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 41151.6780380483 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 273.15*${_u_temperature} variable temp_converted equal 273.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 273.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "273.15 - 0.2" variable T_up equal "273.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.95414 ghost atom cutoff = 7.95414 binsize = 3.97707, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.95414 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -17864.146 -17864.146 -18005.341 -18005.341 273.15 273.15 41151.678 41151.678 3664.7288 3664.7288 1000 -17703.771 -17703.771 -17843.893 -17843.893 271.07528 271.07528 41578.693 41578.693 -1910.0108 -1910.0108 Loop time of 52.6108 on 1 procs for 1000 steps with 4000 atoms Performance: 1.642 ns/day, 14.614 hours/ns, 19.008 timesteps/s 31.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.733 | 51.733 | 51.733 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15413 | 0.15413 | 0.15413 | 0.0 | 0.29 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.66158 | 0.66158 | 0.66158 | 0.0 | 1.26 Other | | 0.06173 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 800000 ave 800000 max 800000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800000 Ave neighs/atom = 200 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -17703.771 -17703.771 -17843.893 -17843.893 271.07528 271.07528 41578.693 41578.693 -1910.0108 -1910.0108 2000 -17719.547 -17719.547 -17859.238 -17859.238 270.24182 270.24182 41535.386 41535.386 -1448.2972 -1448.2972 Loop time of 54.0466 on 1 procs for 1000 steps with 4000 atoms Performance: 1.599 ns/day, 15.013 hours/ns, 18.503 timesteps/s 31.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.257 | 53.257 | 53.257 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18376 | 0.18376 | 0.18376 | 0.0 | 0.34 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.52778 | 0.52778 | 0.52778 | 0.0 | 0.98 Other | | 0.07795 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 801800 ave 801800 max 801800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801800 Ave neighs/atom = 200.45 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -17719.547 -17719.547 -17859.238 -17859.238 270.24182 270.24182 41535.386 41535.386 -1448.2972 -1448.2972 3000 -17710.616 -17710.616 -17859.052 -17859.052 287.15966 287.15966 41524.836 41524.836 -779.63777 -779.63777 Loop time of 53.2262 on 1 procs for 1000 steps with 4000 atoms Performance: 1.623 ns/day, 14.785 hours/ns, 18.788 timesteps/s 31.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.43 | 52.43 | 52.43 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23381 | 0.23381 | 0.23381 | 0.0 | 0.44 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.50044 | 0.50044 | 0.50044 | 0.0 | 0.94 Other | | 0.06158 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 801638 ave 801638 max 801638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801638 Ave neighs/atom = 200.41 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -17710.616 -17710.616 -17859.052 -17859.052 287.15966 287.15966 41524.836 41524.836 -779.63777 -779.63777 4000 -17716.471 -17716.471 -17857.249 -17857.249 272.34389 272.34389 41539.931 41539.931 -1802.1696 -1802.1696 Loop time of 52.6998 on 1 procs for 1000 steps with 4000 atoms Performance: 1.639 ns/day, 14.639 hours/ns, 18.975 timesteps/s 31.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.994 | 51.994 | 51.994 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19372 | 0.19372 | 0.19372 | 0.0 | 0.37 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.42026 | 0.42026 | 0.42026 | 0.0 | 0.80 Other | | 0.09183 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 801682 ave 801682 max 801682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801682 Ave neighs/atom = 200.421 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -17716.471 -17716.471 -17857.249 -17857.249 272.34389 272.34389 41539.931 41539.931 -1802.1696 -1802.1696 5000 -17712.67 -17712.67 -17854.087 -17854.087 273.58133 273.58133 41543.384 41543.384 -1225.5732 -1225.5732 Loop time of 53.3047 on 1 procs for 1000 steps with 4000 atoms Performance: 1.621 ns/day, 14.807 hours/ns, 18.760 timesteps/s 31.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.49 | 52.49 | 52.49 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072791 | 0.072791 | 0.072791 | 0.0 | 0.14 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.70061 | 0.70061 | 0.70061 | 0.0 | 1.31 Other | | 0.04148 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 801732 ave 801732 max 801732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801732 Ave neighs/atom = 200.433 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 275.471746089728, Press = -51.2793816236798 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -17712.67 -17712.67 -17854.087 -17854.087 273.58133 273.58133 41543.384 41543.384 -1225.5732 -1225.5732 6000 -17715.151 -17715.151 -17855.188 -17855.188 270.91063 270.91063 41533.761 41533.761 -633.52475 -633.52475 Loop time of 53.5043 on 1 procs for 1000 steps with 4000 atoms Performance: 1.615 ns/day, 14.862 hours/ns, 18.690 timesteps/s 31.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.843 | 52.843 | 52.843 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11342 | 0.11342 | 0.11342 | 0.0 | 0.21 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.49654 | 0.49654 | 0.49654 | 0.0 | 0.93 Other | | 0.0516 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 801764 ave 801764 max 801764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801764 Ave neighs/atom = 200.441 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.872652318096, Press = 53.3115328810024 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -17715.151 -17715.151 -17855.188 -17855.188 270.91063 270.91063 41533.761 41533.761 -633.52475 -633.52475 7000 -17713.778 -17713.778 -17854.639 -17854.639 272.5043 272.5043 41522.775 41522.775 388.56457 388.56457 Loop time of 52.2725 on 1 procs for 1000 steps with 4000 atoms Performance: 1.653 ns/day, 14.520 hours/ns, 19.131 timesteps/s 32.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.512 | 51.512 | 51.512 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22357 | 0.22357 | 0.22357 | 0.0 | 0.43 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.44543 | 0.44543 | 0.44543 | 0.0 | 0.85 Other | | 0.09196 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 801808 ave 801808 max 801808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801808 Ave neighs/atom = 200.452 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.25715078144, Press = -18.9321185891162 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -17713.778 -17713.778 -17854.639 -17854.639 272.5043 272.5043 41522.775 41522.775 388.56457 388.56457 8000 -17710.655 -17710.655 -17853.543 -17853.543 276.42658 276.42658 41527.521 41527.521 177.10937 177.10937 Loop time of 53.8287 on 1 procs for 1000 steps with 4000 atoms Performance: 1.605 ns/day, 14.952 hours/ns, 18.577 timesteps/s 31.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.873 | 52.873 | 52.873 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20402 | 0.20402 | 0.20402 | 0.0 | 0.38 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.63964 | 0.63964 | 0.63964 | 0.0 | 1.19 Other | | 0.1119 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 801692 ave 801692 max 801692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801692 Ave neighs/atom = 200.423 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.094322466004, Press = 9.30559849088018 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -17710.655 -17710.655 -17853.543 -17853.543 276.42658 276.42658 41527.521 41527.521 177.10937 177.10937 9000 -17715.361 -17715.361 -17857.247 -17857.247 274.48781 274.48781 41509.068 41509.068 1141.1258 1141.1258 Loop time of 53.7149 on 1 procs for 1000 steps with 4000 atoms Performance: 1.608 ns/day, 14.921 hours/ns, 18.617 timesteps/s 31.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.995 | 52.995 | 52.995 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16374 | 0.16374 | 0.16374 | 0.0 | 0.30 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.51398 | 0.51398 | 0.51398 | 0.0 | 0.96 Other | | 0.04173 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 801842 ave 801842 max 801842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801842 Ave neighs/atom = 200.46 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.379160518449, Press = -3.84070376420828 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -17715.361 -17715.361 -17857.247 -17857.247 274.48781 274.48781 41509.068 41509.068 1141.1258 1141.1258 10000 -17710.454 -17710.454 -17853.408 -17853.408 276.55523 276.55523 41535.323 41535.323 -510.44847 -510.44847 Loop time of 54.9606 on 1 procs for 1000 steps with 4000 atoms Performance: 1.572 ns/day, 15.267 hours/ns, 18.195 timesteps/s 30.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.07 | 54.07 | 54.07 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22344 | 0.22344 | 0.22344 | 0.0 | 0.41 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Modify | 0.64504 | 0.64504 | 0.64504 | 0.0 | 1.17 Other | | 0.02203 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 801890 ave 801890 max 801890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801890 Ave neighs/atom = 200.472 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.654116793887, Press = 5.3860715807888 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -17710.454 -17710.454 -17853.408 -17853.408 276.55523 276.55523 41535.323 41535.323 -510.44847 -510.44847 11000 -17714.255 -17714.255 -17854.513 -17854.513 271.33891 271.33891 41542.347 41542.347 -1294.6943 -1294.6943 Loop time of 52.2722 on 1 procs for 1000 steps with 4000 atoms Performance: 1.653 ns/day, 14.520 hours/ns, 19.131 timesteps/s 31.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.573 | 51.573 | 51.573 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1933 | 0.1933 | 0.1933 | 0.0 | 0.37 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.43445 | 0.43445 | 0.43445 | 0.0 | 0.83 Other | | 0.07138 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 801788 ave 801788 max 801788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801788 Ave neighs/atom = 200.447 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.68312492183, Press = 5.98248020060595 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -17714.255 -17714.255 -17854.513 -17854.513 271.33891 271.33891 41542.347 41542.347 -1294.6943 -1294.6943 12000 -17719.096 -17719.096 -17862.043 -17862.043 276.5411 276.5411 41523.209 41523.209 -1296.9175 -1296.9175 Loop time of 52.0394 on 1 procs for 1000 steps with 4000 atoms Performance: 1.660 ns/day, 14.455 hours/ns, 19.216 timesteps/s 32.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.154 | 51.154 | 51.154 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22751 | 0.22751 | 0.22751 | 0.0 | 0.44 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.55628 | 0.55628 | 0.55628 | 0.0 | 1.07 Other | | 0.1015 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 801660 ave 801660 max 801660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801660 Ave neighs/atom = 200.415 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.639976477971, Press = 6.29287354626641 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -17719.096 -17719.096 -17862.043 -17862.043 276.5411 276.5411 41523.209 41523.209 -1296.9175 -1296.9175 13000 -17714.177 -17714.177 -17854.696 -17854.696 271.84228 271.84228 41554.645 41554.645 -2278.0043 -2278.0043 Loop time of 52.7801 on 1 procs for 1000 steps with 4000 atoms Performance: 1.637 ns/day, 14.661 hours/ns, 18.947 timesteps/s 31.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.994 | 51.994 | 51.994 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093597 | 0.093597 | 0.093597 | 0.0 | 0.18 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.60096 | 0.60096 | 0.60096 | 0.0 | 1.14 Other | | 0.0919 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 801724 ave 801724 max 801724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801724 Ave neighs/atom = 200.431 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.484733830321, Press = -4.42292316936652 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -17714.177 -17714.177 -17854.696 -17854.696 271.84228 271.84228 41554.645 41554.645 -2278.0043 -2278.0043 14000 -17719.149 -17719.149 -17860.129 -17860.129 272.73521 272.73521 41529.537 41529.537 -1256.0512 -1256.0512 Loop time of 51.1291 on 1 procs for 1000 steps with 4000 atoms Performance: 1.690 ns/day, 14.203 hours/ns, 19.558 timesteps/s 32.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.396 | 50.396 | 50.396 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093732 | 0.093732 | 0.093732 | 0.0 | 0.18 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.5766 | 0.5766 | 0.5766 | 0.0 | 1.13 Other | | 0.06317 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 801662 ave 801662 max 801662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801662 Ave neighs/atom = 200.416 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.232719963063, Press = 5.84104528956777 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -17719.149 -17719.149 -17860.129 -17860.129 272.73521 272.73521 41529.537 41529.537 -1256.0512 -1256.0512 15000 -17715.074 -17715.074 -17855.331 -17855.331 271.33716 271.33716 41552.552 41552.552 -2156.4841 -2156.4841 Loop time of 52.7331 on 1 procs for 1000 steps with 4000 atoms Performance: 1.638 ns/day, 14.648 hours/ns, 18.963 timesteps/s 31.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.973 | 51.973 | 51.973 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1432 | 0.1432 | 0.1432 | 0.0 | 0.27 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.55538 | 0.55538 | 0.55538 | 0.0 | 1.05 Other | | 0.06167 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 801684 ave 801684 max 801684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801684 Ave neighs/atom = 200.421 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.162300939359, Press = 0.372297695379641 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -17715.074 -17715.074 -17855.331 -17855.331 271.33716 271.33716 41552.552 41552.552 -2156.4841 -2156.4841 16000 -17709.708 -17709.708 -17853.272 -17853.272 277.73465 277.73465 41522.104 41522.104 925.28697 925.28697 Loop time of 51.5786 on 1 procs for 1000 steps with 4000 atoms Performance: 1.675 ns/day, 14.327 hours/ns, 19.388 timesteps/s 32.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.814 | 50.814 | 50.814 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18309 | 0.18309 | 0.18309 | 0.0 | 0.35 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.47006 | 0.47006 | 0.47006 | 0.0 | 0.91 Other | | 0.1116 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 801584 ave 801584 max 801584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801584 Ave neighs/atom = 200.396 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.175945915578, Press = 7.22104257385649 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -17709.708 -17709.708 -17853.272 -17853.272 277.73465 277.73465 41522.104 41522.104 925.28697 925.28697 17000 -17715.832 -17715.832 -17856.444 -17856.444 272.02426 272.02426 41526.351 41526.351 -260.88357 -260.88357 Loop time of 50.5687 on 1 procs for 1000 steps with 4000 atoms Performance: 1.709 ns/day, 14.047 hours/ns, 19.775 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.873 | 49.873 | 49.873 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19338 | 0.19338 | 0.19338 | 0.0 | 0.38 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.46109 | 0.46109 | 0.46109 | 0.0 | 0.91 Other | | 0.04165 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 801870 ave 801870 max 801870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801870 Ave neighs/atom = 200.468 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.253874737555, Press = -0.542258803049869 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -17715.832 -17715.832 -17856.444 -17856.444 272.02426 272.02426 41526.351 41526.351 -260.88357 -260.88357 18000 -17713.493 -17713.493 -17853.365 -17853.365 270.59089 270.59089 41538.712 41538.712 -718.78334 -718.78334 Loop time of 50.3932 on 1 procs for 1000 steps with 4000 atoms Performance: 1.715 ns/day, 13.998 hours/ns, 19.844 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.64 | 49.64 | 49.64 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27388 | 0.27388 | 0.27388 | 0.0 | 0.54 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.42925 | 0.42925 | 0.42925 | 0.0 | 0.85 Other | | 0.05036 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 801702 ave 801702 max 801702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801702 Ave neighs/atom = 200.425 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.238818062429, Press = -1.20417293776335 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -17713.493 -17713.493 -17853.365 -17853.365 270.59089 270.59089 41538.712 41538.712 -718.78334 -718.78334 19000 -17716.052 -17716.052 -17856.737 -17856.737 272.16499 272.16499 41529.362 41529.362 -402.95828 -402.95828 Loop time of 50.445 on 1 procs for 1000 steps with 4000 atoms Performance: 1.713 ns/day, 14.012 hours/ns, 19.824 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.604 | 49.604 | 49.604 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16376 | 0.16376 | 0.16376 | 0.0 | 0.32 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.55561 | 0.55561 | 0.55561 | 0.0 | 1.10 Other | | 0.122 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 801692 ave 801692 max 801692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801692 Ave neighs/atom = 200.423 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.170290712763, Press = 6.3737740764743 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -17716.052 -17716.052 -17856.737 -17856.737 272.16499 272.16499 41529.362 41529.362 -402.95828 -402.95828 20000 -17711.857 -17711.857 -17855.629 -17855.629 278.13752 278.13752 41524.169 41524.169 210.10146 210.10146 Loop time of 50.8374 on 1 procs for 1000 steps with 4000 atoms Performance: 1.700 ns/day, 14.121 hours/ns, 19.671 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.135 | 50.135 | 50.135 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13389 | 0.13389 | 0.13389 | 0.0 | 0.26 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.48654 | 0.48654 | 0.48654 | 0.0 | 0.96 Other | | 0.08179 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 801636 ave 801636 max 801636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801636 Ave neighs/atom = 200.409 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.079442389472, Press = 0.516250939902961 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -17711.857 -17711.857 -17855.629 -17855.629 278.13752 278.13752 41524.169 41524.169 210.10146 210.10146 21000 -17712.309 -17712.309 -17852.55 -17852.55 271.30439 271.30439 41558.754 41558.754 -2290.5298 -2290.5298 Loop time of 49.1097 on 1 procs for 1000 steps with 4000 atoms Performance: 1.759 ns/day, 13.642 hours/ns, 20.363 timesteps/s 34.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.4 | 48.4 | 48.4 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13329 | 0.13329 | 0.13329 | 0.0 | 0.27 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.53485 | 0.53485 | 0.53485 | 0.0 | 1.09 Other | | 0.04168 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 801652 ave 801652 max 801652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801652 Ave neighs/atom = 200.413 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.158811379749, Press = -1.74733537902816 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -17712.309 -17712.309 -17852.55 -17852.55 271.30439 271.30439 41558.754 41558.754 -2290.5298 -2290.5298 22000 -17713.319 -17713.319 -17855.881 -17855.881 275.79716 275.79716 41506.639 41506.639 1551.9599 1551.9599 Loop time of 47.5718 on 1 procs for 1000 steps with 4000 atoms Performance: 1.816 ns/day, 13.214 hours/ns, 21.021 timesteps/s 35.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.901 | 46.901 | 46.901 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19328 | 0.19328 | 0.19328 | 0.0 | 0.41 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.43562 | 0.43562 | 0.43562 | 0.0 | 0.92 Other | | 0.04167 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 801722 ave 801722 max 801722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801722 Ave neighs/atom = 200.43 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.201680502164, Press = 3.98244929111741 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -17713.319 -17713.319 -17855.881 -17855.881 275.79716 275.79716 41506.639 41506.639 1551.9599 1551.9599 23000 -17715.054 -17715.054 -17854.466 -17854.466 269.70214 269.70214 41545.023 41545.023 -1521.7423 -1521.7423 Loop time of 45.832 on 1 procs for 1000 steps with 4000 atoms Performance: 1.885 ns/day, 12.731 hours/ns, 21.819 timesteps/s 36.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.002 | 45.002 | 45.002 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15373 | 0.15373 | 0.15373 | 0.0 | 0.34 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.63477 | 0.63477 | 0.63477 | 0.0 | 1.38 Other | | 0.04155 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 801748 ave 801748 max 801748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801748 Ave neighs/atom = 200.437 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.252178231977, Press = -0.611038437031713 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -17715.054 -17715.054 -17854.466 -17854.466 269.70214 269.70214 41545.023 41545.023 -1521.7423 -1521.7423 24000 -17707.665 -17707.665 -17851.312 -17851.312 277.89615 277.89615 41562.715 41562.715 -2465.6135 -2465.6135 Loop time of 46.8817 on 1 procs for 1000 steps with 4000 atoms Performance: 1.843 ns/day, 13.023 hours/ns, 21.330 timesteps/s 35.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.193 | 46.193 | 46.193 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23414 | 0.23414 | 0.23414 | 0.0 | 0.50 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.43257 | 0.43257 | 0.43257 | 0.0 | 0.92 Other | | 0.02179 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 801710 ave 801710 max 801710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801710 Ave neighs/atom = 200.428 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.29051912496, Press = 3.31078133604333 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -17707.665 -17707.665 -17851.312 -17851.312 277.89615 277.89615 41562.715 41562.715 -2465.6135 -2465.6135 25000 -17716.829 -17716.829 -17858.156 -17858.156 273.4071 273.4071 41496.838 41496.838 1738.593 1738.593 Loop time of 45.6496 on 1 procs for 1000 steps with 4000 atoms Performance: 1.893 ns/day, 12.680 hours/ns, 21.906 timesteps/s 36.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.911 | 44.911 | 44.911 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13071 | 0.13071 | 0.13071 | 0.0 | 0.29 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.58576 | 0.58576 | 0.58576 | 0.0 | 1.28 Other | | 0.02161 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 801556 ave 801556 max 801556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801556 Ave neighs/atom = 200.389 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.363135740217, Press = 0.95811484369112 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -17716.829 -17716.829 -17858.156 -17858.156 273.4071 273.4071 41496.838 41496.838 1738.593 1738.593 26000 -17711.854 -17711.854 -17856.14 -17856.14 279.13058 279.13058 41502.826 41502.826 1814.3125 1814.3125 Loop time of 45.5903 on 1 procs for 1000 steps with 4000 atoms Performance: 1.895 ns/day, 12.664 hours/ns, 21.934 timesteps/s 36.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.949 | 44.949 | 44.949 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15373 | 0.15373 | 0.15373 | 0.0 | 0.34 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.46642 | 0.46642 | 0.46642 | 0.0 | 1.02 Other | | 0.02161 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 801784 ave 801784 max 801784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801784 Ave neighs/atom = 200.446 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.372939163646, Press = 1.16146867317839 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -17711.854 -17711.854 -17856.14 -17856.14 279.13058 279.13058 41502.826 41502.826 1814.3125 1814.3125 27000 -17716.809 -17716.809 -17856.568 -17856.568 270.37316 270.37316 41539.415 41539.415 -1648.003 -1648.003 Loop time of 44.1951 on 1 procs for 1000 steps with 4000 atoms Performance: 1.955 ns/day, 12.276 hours/ns, 22.627 timesteps/s 37.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.623 | 43.623 | 43.623 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08243 | 0.08243 | 0.08243 | 0.0 | 0.19 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.44862 | 0.44862 | 0.44862 | 0.0 | 1.02 Other | | 0.04154 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 801818 ave 801818 max 801818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801818 Ave neighs/atom = 200.454 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.386653609526, Press = 1.18718203425745 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -17716.809 -17716.809 -17856.568 -17856.568 270.37316 270.37316 41539.415 41539.415 -1648.003 -1648.003 28000 -17711.574 -17711.574 -17851.476 -17851.476 270.65144 270.65144 41542.514 41542.514 -617.301 -617.301 Loop time of 44.4491 on 1 procs for 1000 steps with 4000 atoms Performance: 1.944 ns/day, 12.347 hours/ns, 22.498 timesteps/s 37.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.748 | 43.748 | 43.748 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15193 | 0.15193 | 0.15193 | 0.0 | 0.34 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.48788 | 0.48788 | 0.48788 | 0.0 | 1.10 Other | | 0.06156 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 801614 ave 801614 max 801614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801614 Ave neighs/atom = 200.404 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.441540871331, Press = 1.08998802154627 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -17711.574 -17711.574 -17851.476 -17851.476 270.65144 270.65144 41542.514 41542.514 -617.301 -617.301 29000 -17714.366 -17714.366 -17854.121 -17854.121 270.36441 270.36441 41523.388 41523.388 251.25317 251.25317 Loop time of 44.4442 on 1 procs for 1000 steps with 4000 atoms Performance: 1.944 ns/day, 12.346 hours/ns, 22.500 timesteps/s 37.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.886 | 43.886 | 43.886 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092799 | 0.092799 | 0.092799 | 0.0 | 0.21 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.42429 | 0.42429 | 0.42429 | 0.0 | 0.95 Other | | 0.04151 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 801646 ave 801646 max 801646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801646 Ave neighs/atom = 200.411 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.46183040466, Press = 0.228579229687678 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -17714.366 -17714.366 -17854.121 -17854.121 270.36441 270.36441 41523.388 41523.388 251.25317 251.25317 30000 -17712.613 -17712.613 -17854.307 -17854.307 274.11685 274.11685 41533.555 41533.555 -468.65997 -468.65997 Loop time of 45.4653 on 1 procs for 1000 steps with 4000 atoms Performance: 1.900 ns/day, 12.629 hours/ns, 21.995 timesteps/s 36.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.777 | 44.777 | 44.777 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14346 | 0.14346 | 0.14346 | 0.0 | 0.32 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.52318 | 0.52318 | 0.52318 | 0.0 | 1.15 Other | | 0.02177 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 801872 ave 801872 max 801872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801872 Ave neighs/atom = 200.468 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.517063774118, Press = 2.44602346314932 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -17712.613 -17712.613 -17854.307 -17854.307 274.11685 274.11685 41533.555 41533.555 -468.65997 -468.65997 31000 -17714.396 -17714.396 -17855.944 -17855.944 273.83487 273.83487 41558.867 41558.867 -3223.8363 -3223.8363 Loop time of 45.8935 on 1 procs for 1000 steps with 4000 atoms Performance: 1.883 ns/day, 12.748 hours/ns, 21.790 timesteps/s 36.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.202 | 45.202 | 45.202 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16344 | 0.16344 | 0.16344 | 0.0 | 0.36 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.48671 | 0.48671 | 0.48671 | 0.0 | 1.06 Other | | 0.04171 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 801682 ave 801682 max 801682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801682 Ave neighs/atom = 200.421 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.5040669565, Press = -0.699014085217734 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -17714.396 -17714.396 -17855.944 -17855.944 273.83487 273.83487 41558.867 41558.867 -3223.8363 -3223.8363 32000 -17711.262 -17711.262 -17854.853 -17854.853 277.78718 277.78718 41516.016 41516.016 995.31576 995.31576 Loop time of 46.6819 on 1 procs for 1000 steps with 4000 atoms Performance: 1.851 ns/day, 12.967 hours/ns, 21.422 timesteps/s 36.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.954 | 45.954 | 45.954 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13349 | 0.13349 | 0.13349 | 0.0 | 0.29 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.53232 | 0.53232 | 0.53232 | 0.0 | 1.14 Other | | 0.06185 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 801694 ave 801694 max 801694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801694 Ave neighs/atom = 200.423 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.557092739829, Press = 0.312857285551704 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -17711.262 -17711.262 -17854.853 -17854.853 277.78718 277.78718 41516.016 41516.016 995.31576 995.31576 33000 -17717.178 -17717.178 -17856.797 -17856.797 270.10131 270.10131 41489.862 41489.862 2547.5727 2547.5727 Loop time of 44.8889 on 1 procs for 1000 steps with 4000 atoms Performance: 1.925 ns/day, 12.469 hours/ns, 22.277 timesteps/s 37.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.379 | 44.379 | 44.379 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072973 | 0.072973 | 0.072973 | 0.0 | 0.16 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.38516 | 0.38516 | 0.38516 | 0.0 | 0.86 Other | | 0.05157 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 801820 ave 801820 max 801820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801820 Ave neighs/atom = 200.455 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.562727830754, Press = 1.2233999878213 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -17717.178 -17717.178 -17856.797 -17856.797 270.10131 270.10131 41489.862 41489.862 2547.5727 2547.5727 34000 -17716.249 -17716.249 -17856.3 -17856.3 270.93868 270.93868 41544.508 41544.508 -2124.3745 -2124.3745 Loop time of 47.082 on 1 procs for 1000 steps with 4000 atoms Performance: 1.835 ns/day, 13.078 hours/ns, 21.240 timesteps/s 35.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.53 | 46.53 | 46.53 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11332 | 0.11332 | 0.11332 | 0.0 | 0.24 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.39645 | 0.39645 | 0.39645 | 0.0 | 0.84 Other | | 0.04173 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 801924 ave 801924 max 801924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801924 Ave neighs/atom = 200.481 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.502923929622, Press = -0.25441247749665 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -17716.249 -17716.249 -17856.3 -17856.3 270.93868 270.93868 41544.508 41544.508 -2124.3745 -2124.3745 35000 -17715.266 -17715.266 -17855.113 -17855.113 270.54379 270.54379 41530.257 41530.257 -549.13328 -549.13328 Loop time of 42.9057 on 1 procs for 1000 steps with 4000 atoms Performance: 2.014 ns/day, 11.918 hours/ns, 23.307 timesteps/s 39.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.344 | 42.344 | 42.344 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12347 | 0.12347 | 0.12347 | 0.0 | 0.29 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.35629 | 0.35629 | 0.35629 | 0.0 | 0.83 Other | | 0.08197 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 801586 ave 801586 max 801586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801586 Ave neighs/atom = 200.397 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.468926431172, Press = 1.37708464499304 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -17715.266 -17715.266 -17855.113 -17855.113 270.54379 270.54379 41530.257 41530.257 -549.13328 -549.13328 36000 -17720.01 -17720.01 -17859.19 -17859.19 269.2536 269.2536 41514.47 41514.47 -310.93856 -310.93856 Loop time of 41.8466 on 1 procs for 1000 steps with 4000 atoms Performance: 2.065 ns/day, 11.624 hours/ns, 23.897 timesteps/s 39.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.308 | 41.308 | 41.308 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073347 | 0.073347 | 0.073347 | 0.0 | 0.18 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.40324 | 0.40324 | 0.40324 | 0.0 | 0.96 Other | | 0.06169 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 801678 ave 801678 max 801678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801678 Ave neighs/atom = 200.419 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.403593839922, Press = 1.82832987554044 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -17720.01 -17720.01 -17859.19 -17859.19 269.2536 269.2536 41514.47 41514.47 -310.93856 -310.93856 37000 -17713.894 -17713.894 -17854.519 -17854.519 272.04862 272.04862 41521.391 41521.391 354.31373 354.31373 Loop time of 40.1294 on 1 procs for 1000 steps with 4000 atoms Performance: 2.153 ns/day, 11.147 hours/ns, 24.919 timesteps/s 41.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.598 | 39.598 | 39.598 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093323 | 0.093323 | 0.093323 | 0.0 | 0.23 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.39587 | 0.39587 | 0.39587 | 0.0 | 0.99 Other | | 0.04178 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 801700 ave 801700 max 801700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801700 Ave neighs/atom = 200.425 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.367027969833, Press = 0.190174737811494 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -17713.894 -17713.894 -17854.519 -17854.519 272.04862 272.04862 41521.391 41521.391 354.31373 354.31373 38000 -17722.333 -17722.333 -17859.81 -17859.81 265.95872 265.95872 41524.542 41524.542 -1050.766 -1050.766 Loop time of 39.5781 on 1 procs for 1000 steps with 4000 atoms Performance: 2.183 ns/day, 10.994 hours/ns, 25.267 timesteps/s 41.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.105 | 39.105 | 39.105 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092322 | 0.092322 | 0.092322 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.35968 | 0.35968 | 0.35968 | 0.0 | 0.91 Other | | 0.02141 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 801852 ave 801852 max 801852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801852 Ave neighs/atom = 200.463 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.333569012323, Press = -0.884578527034037 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -17722.333 -17722.333 -17859.81 -17859.81 265.95872 265.95872 41524.542 41524.542 -1050.766 -1050.766 39000 -17713.643 -17713.643 -17855.166 -17855.166 273.78556 273.78556 41505.321 41505.321 1498.2312 1498.2312 Loop time of 38.4583 on 1 procs for 1000 steps with 4000 atoms Performance: 2.247 ns/day, 10.683 hours/ns, 26.002 timesteps/s 43.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.891 | 37.891 | 37.891 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093281 | 0.093281 | 0.093281 | 0.0 | 0.24 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 0.39208 | 0.39208 | 0.39208 | 0.0 | 1.02 Other | | 0.08189 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 801522 ave 801522 max 801522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801522 Ave neighs/atom = 200.381 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.271987036857, Press = -0.417678998356731 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -17713.643 -17713.643 -17855.166 -17855.166 273.78556 273.78556 41505.321 41505.321 1498.2312 1498.2312 40000 -17719.448 -17719.448 -17858.753 -17858.753 269.49586 269.49586 41524.709 41524.709 -975.7569 -975.7569 Loop time of 41.766 on 1 procs for 1000 steps with 4000 atoms Performance: 2.069 ns/day, 11.602 hours/ns, 23.943 timesteps/s 40.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.355 | 41.355 | 41.355 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11328 | 0.11328 | 0.11328 | 0.0 | 0.27 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.27623 | 0.27623 | 0.27623 | 0.0 | 0.66 Other | | 0.02164 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 801864 ave 801864 max 801864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801864 Ave neighs/atom = 200.466 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.253959319779, Press = 2.4072053529965 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -17719.448 -17719.448 -17858.753 -17858.753 269.49586 269.49586 41524.709 41524.709 -975.7569 -975.7569 41000 -17713.936 -17713.936 -17856.094 -17856.094 275.01354 275.01354 41502.921 41502.921 1679.0791 1679.0791 Loop time of 39.5962 on 1 procs for 1000 steps with 4000 atoms Performance: 2.182 ns/day, 10.999 hours/ns, 25.255 timesteps/s 42.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.015 | 39.015 | 39.015 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092866 | 0.092866 | 0.092866 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.44632 | 0.44632 | 0.44632 | 0.0 | 1.13 Other | | 0.04159 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 801598 ave 801598 max 801598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801598 Ave neighs/atom = 200.399 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.213074704197, Press = 0.429936140426536 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -17713.936 -17713.936 -17856.094 -17856.094 275.01354 275.01354 41502.921 41502.921 1679.0791 1679.0791 42000 -17721.024 -17721.024 -17859.536 -17859.536 267.96057 267.96057 41540.743 41540.743 -2450.1742 -2450.1742 Loop time of 39.6024 on 1 procs for 1000 steps with 4000 atoms Performance: 2.182 ns/day, 11.001 hours/ns, 25.251 timesteps/s 41.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.094 | 39.094 | 39.094 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10256 | 0.10256 | 0.10256 | 0.0 | 0.26 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.34478 | 0.34478 | 0.34478 | 0.0 | 0.87 Other | | 0.06137 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 801860 ave 801860 max 801860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801860 Ave neighs/atom = 200.465 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.182273161531, Press = 0.29809994582315 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -17721.024 -17721.024 -17859.536 -17859.536 267.96057 267.96057 41540.743 41540.743 -2450.1742 -2450.1742 43000 -17713.66 -17713.66 -17857.103 -17857.103 277.50066 277.50066 41499.264 41499.264 1749.806 1749.806 Loop time of 44.5997 on 1 procs for 1000 steps with 4000 atoms Performance: 1.937 ns/day, 12.389 hours/ns, 22.422 timesteps/s 37.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.873 | 43.873 | 43.873 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14345 | 0.14345 | 0.14345 | 0.0 | 0.32 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.54078 | 0.54078 | 0.54078 | 0.0 | 1.21 Other | | 0.04231 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 801514 ave 801514 max 801514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801514 Ave neighs/atom = 200.379 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.139695196264, Press = 1.31590405381896 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -17713.66 -17713.66 -17857.103 -17857.103 277.50066 277.50066 41499.264 41499.264 1749.806 1749.806 44000 -17720.07 -17720.07 -17857.343 -17857.343 265.56248 265.56248 41528.76 41528.76 -1078.4886 -1078.4886 Loop time of 45.7069 on 1 procs for 1000 steps with 4000 atoms Performance: 1.890 ns/day, 12.696 hours/ns, 21.879 timesteps/s 36.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.16 | 45.16 | 45.16 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11281 | 0.11281 | 0.11281 | 0.0 | 0.25 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.34258 | 0.34258 | 0.34258 | 0.0 | 0.75 Other | | 0.09164 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 801870 ave 801870 max 801870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801870 Ave neighs/atom = 200.468 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.120809568714, Press = 0.9938398774309 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -17720.07 -17720.07 -17857.343 -17857.343 265.56248 265.56248 41528.76 41528.76 -1078.4886 -1078.4886 45000 -17712.8 -17712.8 -17854.366 -17854.366 273.86852 273.86852 41526.494 41526.494 52.956063 52.956063 Loop time of 48.6805 on 1 procs for 1000 steps with 4000 atoms Performance: 1.775 ns/day, 13.522 hours/ns, 20.542 timesteps/s 34.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.919 | 47.919 | 47.919 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13376 | 0.13376 | 0.13376 | 0.0 | 0.27 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.60632 | 0.60632 | 0.60632 | 0.0 | 1.25 Other | | 0.02167 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 801736 ave 801736 max 801736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801736 Ave neighs/atom = 200.434 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.085312415055, Press = 0.425095857834368 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -17712.8 -17712.8 -17854.366 -17854.366 273.86852 273.86852 41526.494 41526.494 52.956063 52.956063 46000 -17718.843 -17718.843 -17857.821 -17857.821 268.86243 268.86243 41532.839 41532.839 -1316.539 -1316.539 Loop time of 46.9559 on 1 procs for 1000 steps with 4000 atoms Performance: 1.840 ns/day, 13.043 hours/ns, 21.297 timesteps/s 35.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.197 | 46.197 | 46.197 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13307 | 0.13307 | 0.13307 | 0.0 | 0.28 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.56463 | 0.56463 | 0.56463 | 0.0 | 1.20 Other | | 0.06151 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 801942 ave 801942 max 801942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801942 Ave neighs/atom = 200.486 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.057296906634, Press = 1.44344786745489 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -17718.843 -17718.843 -17857.821 -17857.821 268.86243 268.86243 41532.839 41532.839 -1316.539 -1316.539 47000 -17714.275 -17714.275 -17856.25 -17856.25 274.65992 274.65992 41519.365 41519.365 361.62252 361.62252 Loop time of 46.5145 on 1 procs for 1000 steps with 4000 atoms Performance: 1.857 ns/day, 12.921 hours/ns, 21.499 timesteps/s 36.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.882 | 45.882 | 45.882 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11336 | 0.11336 | 0.11336 | 0.0 | 0.24 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.47704 | 0.47704 | 0.47704 | 0.0 | 1.03 Other | | 0.04166 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 801722 ave 801722 max 801722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801722 Ave neighs/atom = 200.43 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T273.15.out" else "print 'not_converged' file output/vol_T273.15.out" print '${V}' file output/vol_T273.15.out 41523.5287143385 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0