# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 4.049985826015473*${_u_distance} variable latticeconst_converted equal 4.049985826015473*1 lattice fcc ${latticeconst_converted} lattice fcc 4.04998582601547 Lattice spacing in x,y,z = 4.0499858 4.0499858 4.0499858 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (40.499858 40.499858 40.499858) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.001 seconds variable mass_converted equal 26.981538*${_u_mass} variable mass_converted equal 26.981538*1 kim_interactions Al #=== BEGIN kim_interactions ================================== pair_style kim MEAM_LAMMPS_SunRamachandranWick_2018_TiAl__MO_022920256108_000 pair_coeff * * Al #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 26.981538 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 66429.4275360972 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 66429.4275360972/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 66429.4275360972/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 66429.4275360972/(1*1*${_u_distance}) variable V0_metal equal 66429.4275360972/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 66429.4275360972*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 66429.4275360972 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 14 14 14 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) = 4.143 | 4.143 | 4.143 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13271.351 -13271.351 -13412.545 -13412.545 273.15 273.15 66429.428 66429.428 2270.2485 2270.2485 1000 -13117.532 -13117.532 -13259.545 -13259.545 274.73411 274.73411 67436.62 67436.62 -634.58673 -634.58673 Loop time of 64.8717 on 1 procs for 1000 steps with 4000 atoms Performance: 1.332 ns/day, 18.020 hours/ns, 15.415 timesteps/s 73.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.603 | 64.603 | 64.603 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050958 | 0.050958 | 0.050958 | 0.0 | 0.08 Output | 4.32e-05 | 4.32e-05 | 4.32e-05 | 0.0 | 0.00 Modify | 0.17874 | 0.17874 | 0.17874 | 0.0 | 0.28 Other | | 0.03846 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 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: 216000.0 ave 216000 max 216000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 216000 Ave neighs/atom = 54.000000 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13117.532 -13117.532 -13259.545 -13259.545 274.73411 274.73411 67436.62 67436.62 -634.58673 -634.58673 2000 -13129.736 -13129.736 -13268.209 -13268.209 267.88507 267.88507 67319.882 67319.882 12.75871 12.75871 Loop time of 67.5503 on 1 procs for 1000 steps with 4000 atoms Performance: 1.279 ns/day, 18.764 hours/ns, 14.804 timesteps/s 74.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.277 | 67.277 | 67.277 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030034 | 0.030034 | 0.030034 | 0.0 | 0.04 Output | 5e-05 | 5e-05 | 5e-05 | 0.0 | 0.00 Modify | 0.22465 | 0.22465 | 0.22465 | 0.0 | 0.33 Other | | 0.01843 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4065.00 ave 4065 max 4065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214992.0 ave 214992 max 214992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214992 Ave neighs/atom = 53.748000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13129.736 -13129.736 -13268.209 -13268.209 267.88507 267.88507 67319.882 67319.882 12.75871 12.75871 3000 -13125.188 -13125.188 -13265.783 -13265.783 271.99009 271.99009 67304.126 67304.126 294.52334 294.52334 Loop time of 63.2064 on 1 procs for 1000 steps with 4000 atoms Performance: 1.367 ns/day, 17.557 hours/ns, 15.821 timesteps/s 80.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.96 | 62.96 | 62.96 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029376 | 0.029376 | 0.029376 | 0.0 | 0.05 Output | 3.85e-05 | 3.85e-05 | 3.85e-05 | 0.0 | 0.00 Modify | 0.18897 | 0.18897 | 0.18897 | 0.0 | 0.30 Other | | 0.02773 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4035.00 ave 4035 max 4035 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215216.0 ave 215216 max 215216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215216 Ave neighs/atom = 53.804000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13125.188 -13125.188 -13265.783 -13265.783 271.99009 271.99009 67304.126 67304.126 294.52334 294.52334 4000 -13125.142 -13125.142 -13268.802 -13268.802 277.92021 277.92021 67372.23 67372.23 -413.11033 -413.11033 Loop time of 66.8657 on 1 procs for 1000 steps with 4000 atoms Performance: 1.292 ns/day, 18.574 hours/ns, 14.955 timesteps/s 75.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.603 | 66.603 | 66.603 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029657 | 0.029657 | 0.029657 | 0.0 | 0.04 Output | 5.05e-05 | 5.05e-05 | 5.05e-05 | 0.0 | 0.00 Modify | 0.21397 | 0.21397 | 0.21397 | 0.0 | 0.32 Other | | 0.01868 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4054.00 ave 4054 max 4054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215242.0 ave 215242 max 215242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215242 Ave neighs/atom = 53.810500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13125.142 -13125.142 -13268.802 -13268.802 277.92021 277.92021 67372.23 67372.23 -413.11033 -413.11033 5000 -13127.707 -13127.707 -13268.892 -13268.892 273.1331 273.1331 67294.709 67294.709 259.28253 259.28253 Loop time of 68.3914 on 1 procs for 1000 steps with 4000 atoms Performance: 1.263 ns/day, 18.998 hours/ns, 14.622 timesteps/s 74.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.104 | 68.104 | 68.104 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029612 | 0.029612 | 0.029612 | 0.0 | 0.04 Output | 4.24e-05 | 4.24e-05 | 4.24e-05 | 0.0 | 0.00 Modify | 0.23897 | 0.23897 | 0.23897 | 0.0 | 0.35 Other | | 0.01916 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4024.00 ave 4024 max 4024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215176.0 ave 215176 max 215176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215176 Ave neighs/atom = 53.794000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 270.687494358234, Press = 354.140816606895 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13127.707 -13127.707 -13268.892 -13268.892 273.1331 273.1331 67294.709 67294.709 259.28253 259.28253 6000 -13125.119 -13125.119 -13267.354 -13267.354 275.16214 275.16214 67294.748 67294.748 358.18443 358.18443 Loop time of 67.3245 on 1 procs for 1000 steps with 4000 atoms Performance: 1.283 ns/day, 18.701 hours/ns, 14.853 timesteps/s 75.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.018 | 67.018 | 67.018 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050511 | 0.050511 | 0.050511 | 0.0 | 0.08 Output | 3.72e-05 | 3.72e-05 | 3.72e-05 | 0.0 | 0.00 Modify | 0.21651 | 0.21651 | 0.21651 | 0.0 | 0.32 Other | | 0.03943 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4081.00 ave 4081 max 4081 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215132.0 ave 215132 max 215132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215132 Ave neighs/atom = 53.783000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.758691530094, Press = -14.7534570695125 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13125.119 -13125.119 -13267.354 -13267.354 275.16214 275.16214 67294.748 67294.748 358.18443 358.18443 7000 -13127.607 -13127.607 -13266.465 -13266.465 268.63001 268.63001 67455.724 67455.724 -1170.6956 -1170.6956 Loop time of 67.142 on 1 procs for 1000 steps with 4000 atoms Performance: 1.287 ns/day, 18.651 hours/ns, 14.894 timesteps/s 75.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.826 | 66.826 | 66.826 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029285 | 0.029285 | 0.029285 | 0.0 | 0.04 Output | 4.01e-05 | 4.01e-05 | 4.01e-05 | 0.0 | 0.00 Modify | 0.26865 | 0.26865 | 0.26865 | 0.0 | 0.40 Other | | 0.01852 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4051.00 ave 4051 max 4051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215248.0 ave 215248 max 215248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215248 Ave neighs/atom = 53.812000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.159837604598, Press = 15.1969138125822 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13127.607 -13127.607 -13266.465 -13266.465 268.63001 268.63001 67455.724 67455.724 -1170.6956 -1170.6956 8000 -13124.621 -13124.621 -13264.889 -13264.889 271.35841 271.35841 67265.119 67265.119 726.08363 726.08363 Loop time of 69.0339 on 1 procs for 1000 steps with 4000 atoms Performance: 1.252 ns/day, 19.176 hours/ns, 14.486 timesteps/s 73.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.775 | 68.775 | 68.775 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029926 | 0.029926 | 0.029926 | 0.0 | 0.04 Output | 3.67e-05 | 3.67e-05 | 3.67e-05 | 0.0 | 0.00 Modify | 0.21028 | 0.21028 | 0.21028 | 0.0 | 0.30 Other | | 0.01894 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4005.00 ave 4005 max 4005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215048.0 ave 215048 max 215048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215048 Ave neighs/atom = 53.762000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.838239100014, Press = 10.0738450432494 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13124.621 -13124.621 -13264.889 -13264.889 271.35841 271.35841 67265.119 67265.119 726.08363 726.08363 9000 -13129.735 -13129.735 -13270.175 -13270.175 271.68896 271.68896 67333.326 67333.326 -171.7542 -171.7542 Loop time of 68.2251 on 1 procs for 1000 steps with 4000 atoms Performance: 1.266 ns/day, 18.951 hours/ns, 14.657 timesteps/s 73.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.929 | 67.929 | 67.929 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029542 | 0.029542 | 0.029542 | 0.0 | 0.04 Output | 3.64e-05 | 3.64e-05 | 3.64e-05 | 0.0 | 0.00 Modify | 0.22759 | 0.22759 | 0.22759 | 0.0 | 0.33 Other | | 0.03854 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4077.00 ave 4077 max 4077 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215206.0 ave 215206 max 215206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215206 Ave neighs/atom = 53.801500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.492650875015, Press = 2.1606362432796 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13129.735 -13129.735 -13270.175 -13270.175 271.68896 271.68896 67333.326 67333.326 -171.7542 -171.7542 10000 -13125.944 -13125.944 -13268.775 -13268.775 276.31644 276.31644 67352.263 67352.263 -238.94742 -238.94742 Loop time of 64.6516 on 1 procs for 1000 steps with 4000 atoms Performance: 1.336 ns/day, 17.959 hours/ns, 15.468 timesteps/s 78.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.385 | 64.385 | 64.385 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029583 | 0.029583 | 0.029583 | 0.0 | 0.05 Output | 3.61e-05 | 3.61e-05 | 3.61e-05 | 0.0 | 0.00 Modify | 0.19889 | 0.19889 | 0.19889 | 0.0 | 0.31 Other | | 0.03849 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4037.00 ave 4037 max 4037 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215200.0 ave 215200 max 215200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215200 Ave neighs/atom = 53.800000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.552091173345, Press = 4.74318859251877 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13125.944 -13125.944 -13268.775 -13268.775 276.31644 276.31644 67352.263 67352.263 -238.94742 -238.94742 11000 -13130.628 -13130.628 -13271.21 -13271.21 271.96448 271.96448 67275.033 67275.033 359.6998 359.6998 Loop time of 65.8396 on 1 procs for 1000 steps with 4000 atoms Performance: 1.312 ns/day, 18.289 hours/ns, 15.188 timesteps/s 76.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.57 | 65.57 | 65.57 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030517 | 0.030517 | 0.030517 | 0.0 | 0.05 Output | 3.41e-05 | 3.41e-05 | 3.41e-05 | 0.0 | 0.00 Modify | 0.22043 | 0.22043 | 0.22043 | 0.0 | 0.33 Other | | 0.01842 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4061.00 ave 4061 max 4061 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215246.0 ave 215246 max 215246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215246 Ave neighs/atom = 53.811500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.268317869683, Press = 3.13179412911191 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13130.628 -13130.628 -13271.21 -13271.21 271.96448 271.96448 67275.033 67275.033 359.6998 359.6998 12000 -13124.099 -13124.099 -13266.242 -13266.242 274.98478 274.98478 67367.886 67367.886 -267.88138 -267.88138 Loop time of 69.0309 on 1 procs for 1000 steps with 4000 atoms Performance: 1.252 ns/day, 19.175 hours/ns, 14.486 timesteps/s 73.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.758 | 68.758 | 68.758 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030714 | 0.030714 | 0.030714 | 0.0 | 0.04 Output | 3.73e-05 | 3.73e-05 | 3.73e-05 | 0.0 | 0.00 Modify | 0.22346 | 0.22346 | 0.22346 | 0.0 | 0.32 Other | | 0.01855 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4032.00 ave 4032 max 4032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215296.0 ave 215296 max 215296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215296 Ave neighs/atom = 53.824000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.302857309267, Press = 0.204539470659048 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13124.099 -13124.099 -13266.242 -13266.242 274.98478 274.98478 67367.886 67367.886 -267.88138 -267.88138 13000 -13129.406 -13129.406 -13269.296 -13269.296 270.62777 270.62777 67343.265 67343.265 -202.48835 -202.48835 Loop time of 65.7124 on 1 procs for 1000 steps with 4000 atoms Performance: 1.315 ns/day, 18.253 hours/ns, 15.218 timesteps/s 77.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.434 | 65.434 | 65.434 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029824 | 0.029824 | 0.029824 | 0.0 | 0.05 Output | 3.69e-05 | 3.69e-05 | 3.69e-05 | 0.0 | 0.00 Modify | 0.23012 | 0.23012 | 0.23012 | 0.0 | 0.35 Other | | 0.01844 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4052.00 ave 4052 max 4052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215132.0 ave 215132 max 215132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215132 Ave neighs/atom = 53.783000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.329609440409, Press = 4.74124956098471 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13129.406 -13129.406 -13269.296 -13269.296 270.62777 270.62777 67343.265 67343.265 -202.48835 -202.48835 14000 -13127.565 -13127.565 -13267.699 -13267.699 271.09917 271.09917 67226.327 67226.327 1009.0361 1009.0361 Loop time of 66.7486 on 1 procs for 1000 steps with 4000 atoms Performance: 1.294 ns/day, 18.541 hours/ns, 14.982 timesteps/s 75.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.492 | 66.492 | 66.492 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029969 | 0.029969 | 0.029969 | 0.0 | 0.04 Output | 3.7e-05 | 3.7e-05 | 3.7e-05 | 0.0 | 0.00 Modify | 0.18836 | 0.18836 | 0.18836 | 0.0 | 0.28 Other | | 0.0387 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4088.00 ave 4088 max 4088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215216.0 ave 215216 max 215216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215216 Ave neighs/atom = 53.804000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.44216498835, Press = 0.414367953066828 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13127.565 -13127.565 -13267.699 -13267.699 271.09917 271.09917 67226.327 67226.327 1009.0361 1009.0361 15000 -13124.268 -13124.268 -13267.033 -13267.033 276.18771 276.18771 67461.387 67461.387 -1179.8029 -1179.8029 Loop time of 67.6865 on 1 procs for 1000 steps with 4000 atoms Performance: 1.276 ns/day, 18.802 hours/ns, 14.774 timesteps/s 74.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.309 | 67.309 | 67.309 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089369 | 0.089369 | 0.089369 | 0.0 | 0.13 Output | 3.56e-05 | 3.56e-05 | 3.56e-05 | 0.0 | 0.00 Modify | 0.2695 | 0.2695 | 0.2695 | 0.0 | 0.40 Other | | 0.01854 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4037.00 ave 4037 max 4037 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215242.0 ave 215242 max 215242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215242 Ave neighs/atom = 53.810500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.518045683963, Press = -0.576616962592193 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13124.268 -13124.268 -13267.033 -13267.033 276.18771 276.18771 67461.387 67461.387 -1179.8029 -1179.8029 16000 -13129.017 -13129.017 -13267.614 -13267.614 268.1265 268.1265 67306.264 67306.264 209.00338 209.00338 Loop time of 64.4942 on 1 procs for 1000 steps with 4000 atoms Performance: 1.340 ns/day, 17.915 hours/ns, 15.505 timesteps/s 78.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.258 | 64.258 | 64.258 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029483 | 0.029483 | 0.029483 | 0.0 | 0.05 Output | 3.65e-05 | 3.65e-05 | 3.65e-05 | 0.0 | 0.00 Modify | 0.1882 | 0.1882 | 0.1882 | 0.0 | 0.29 Other | | 0.0188 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4033.00 ave 4033 max 4033 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215130.0 ave 215130 max 215130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215130 Ave neighs/atom = 53.782500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.561218281513, Press = 3.10021364081866 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13129.017 -13129.017 -13267.614 -13267.614 268.1265 268.1265 67306.264 67306.264 209.00338 209.00338 17000 -13124.285 -13124.285 -13268.069 -13268.069 278.16035 278.16035 67313.517 67313.517 182.01145 182.01145 Loop time of 64.5082 on 1 procs for 1000 steps with 4000 atoms Performance: 1.339 ns/day, 17.919 hours/ns, 15.502 timesteps/s 78.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.273 | 64.273 | 64.273 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029161 | 0.029161 | 0.029161 | 0.0 | 0.05 Output | 3.54e-05 | 3.54e-05 | 3.54e-05 | 0.0 | 0.00 Modify | 0.18734 | 0.18734 | 0.18734 | 0.0 | 0.29 Other | | 0.01846 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4005.00 ave 4005 max 4005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215194.0 ave 215194 max 215194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215194 Ave neighs/atom = 53.798500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.530798257123, Press = 0.78640834016163 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13124.285 -13124.285 -13268.069 -13268.069 278.16035 278.16035 67313.517 67313.517 182.01145 182.01145 18000 -13131.056 -13131.056 -13270.008 -13270.008 268.81201 268.81201 67345.253 67345.253 -315.93943 -315.93943 Loop time of 66.9375 on 1 procs for 1000 steps with 4000 atoms Performance: 1.291 ns/day, 18.594 hours/ns, 14.939 timesteps/s 75.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.61 | 66.61 | 66.61 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049785 | 0.049785 | 0.049785 | 0.0 | 0.07 Output | 2.9e-05 | 2.9e-05 | 2.9e-05 | 0.0 | 0.00 Modify | 0.2594 | 0.2594 | 0.2594 | 0.0 | 0.39 Other | | 0.01854 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4065.00 ave 4065 max 4065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215180.0 ave 215180 max 215180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215180 Ave neighs/atom = 53.795000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.479413972371, Press = 1.31681461978632 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13131.056 -13131.056 -13270.008 -13270.008 268.81201 268.81201 67345.253 67345.253 -315.93943 -315.93943 19000 -13126.915 -13126.915 -13267.726 -13267.726 272.40716 272.40716 67289.173 67289.173 376.94607 376.94607 Loop time of 62.377 on 1 procs for 1000 steps with 4000 atoms Performance: 1.385 ns/day, 17.327 hours/ns, 16.032 timesteps/s 81.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.085 | 62.085 | 62.085 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029685 | 0.029685 | 0.029685 | 0.0 | 0.05 Output | 3.64e-05 | 3.64e-05 | 3.64e-05 | 0.0 | 0.00 Modify | 0.2327 | 0.2327 | 0.2327 | 0.0 | 0.37 Other | | 0.02945 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4009.00 ave 4009 max 4009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215236.0 ave 215236 max 215236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215236 Ave neighs/atom = 53.809000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.516398709812, Press = 2.48921788181401 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13126.915 -13126.915 -13267.726 -13267.726 272.40716 272.40716 67289.173 67289.173 376.94607 376.94607 20000 -13128.762 -13128.762 -13270.894 -13270.894 274.96412 274.96412 67295.645 67295.645 212.58573 212.58573 Loop time of 59.3647 on 1 procs for 1000 steps with 4000 atoms Performance: 1.455 ns/day, 16.490 hours/ns, 16.845 timesteps/s 85.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.128 | 59.128 | 59.128 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05 | 0.05 | 0.05 | 0.0 | 0.08 Output | 3.52e-05 | 3.52e-05 | 3.52e-05 | 0.0 | 0.00 Modify | 0.16833 | 0.16833 | 0.16833 | 0.0 | 0.28 Other | | 0.01863 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4032.00 ave 4032 max 4032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215212.0 ave 215212 max 215212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215212 Ave neighs/atom = 53.803000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.535391376229, Press = -1.38927008096777 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13128.762 -13128.762 -13270.894 -13270.894 274.96412 274.96412 67295.645 67295.645 212.58573 212.58573 21000 -13124.085 -13124.085 -13265.419 -13265.419 273.42054 273.42054 67423.222 67423.222 -815.78245 -815.78245 Loop time of 60.6173 on 1 procs for 1000 steps with 4000 atoms Performance: 1.425 ns/day, 16.838 hours/ns, 16.497 timesteps/s 84.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.338 | 60.338 | 60.338 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0306 | 0.0306 | 0.0306 | 0.0 | 0.05 Output | 5.89e-05 | 5.89e-05 | 5.89e-05 | 0.0 | 0.00 Modify | 0.21059 | 0.21059 | 0.21059 | 0.0 | 0.35 Other | | 0.0385 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4071.00 ave 4071 max 4071 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215290.0 ave 215290 max 215290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215290 Ave neighs/atom = 53.822500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.671392280278, Press = 2.20135820201795 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13124.085 -13124.085 -13265.419 -13265.419 273.42054 273.42054 67423.222 67423.222 -815.78245 -815.78245 22000 -13128.443 -13128.443 -13267.897 -13267.897 269.78337 269.78337 67235.628 67235.628 851.9027 851.9027 Loop time of 61.4474 on 1 procs for 1000 steps with 4000 atoms Performance: 1.406 ns/day, 17.069 hours/ns, 16.274 timesteps/s 82.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.105 | 61.105 | 61.105 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070057 | 0.070057 | 0.070057 | 0.0 | 0.11 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.23305 | 0.23305 | 0.23305 | 0.0 | 0.38 Other | | 0.03885 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3995.00 ave 3995 max 3995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215094.0 ave 215094 max 215094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215094 Ave neighs/atom = 53.773500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.754302469859, Press = 1.18311669826913 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13128.443 -13128.443 -13267.897 -13267.897 269.78337 269.78337 67235.628 67235.628 851.9027 851.9027 23000 -13123.702 -13123.702 -13264.501 -13264.501 272.38651 272.38651 67385.664 67385.664 -398.97987 -398.97987 Loop time of 61.6616 on 1 procs for 1000 steps with 4000 atoms Performance: 1.401 ns/day, 17.128 hours/ns, 16.218 timesteps/s 81.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.446 | 61.446 | 61.446 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029922 | 0.029922 | 0.029922 | 0.0 | 0.05 Output | 3.66e-05 | 3.66e-05 | 3.66e-05 | 0.0 | 0.00 Modify | 0.16687 | 0.16687 | 0.16687 | 0.0 | 0.27 Other | | 0.01845 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4087.00 ave 4087 max 4087 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215212.0 ave 215212 max 215212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215212 Ave neighs/atom = 53.803000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.714704218088, Press = 0.0172948174142189 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13123.702 -13123.702 -13264.501 -13264.501 272.38651 272.38651 67385.664 67385.664 -398.97987 -398.97987 24000 -13129.466 -13129.466 -13265.846 -13265.846 263.83715 263.83715 67320.973 67320.973 101.578 101.578 Loop time of 74.2959 on 1 procs for 1000 steps with 4000 atoms Performance: 1.163 ns/day, 20.638 hours/ns, 13.460 timesteps/s 68.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.963 | 73.963 | 73.963 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049022 | 0.049022 | 0.049022 | 0.0 | 0.07 Output | 2.89e-05 | 2.89e-05 | 2.89e-05 | 0.0 | 0.00 Modify | 0.24528 | 0.24528 | 0.24528 | 0.0 | 0.33 Other | | 0.03826 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4016.00 ave 4016 max 4016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215104.0 ave 215104 max 215104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215104 Ave neighs/atom = 53.776000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.681254009958, Press = 1.48826702352351 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13129.466 -13129.466 -13265.846 -13265.846 263.83715 263.83715 67320.973 67320.973 101.578 101.578 25000 -13124.888 -13124.888 -13266.529 -13266.529 274.01514 274.01514 67318.43 67318.43 174.59616 174.59616 Loop time of 77.1771 on 1 procs for 1000 steps with 4000 atoms Performance: 1.120 ns/day, 21.438 hours/ns, 12.957 timesteps/s 65.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.92 | 76.92 | 76.92 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029437 | 0.029437 | 0.029437 | 0.0 | 0.04 Output | 3.71e-05 | 3.71e-05 | 3.71e-05 | 0.0 | 0.00 Modify | 0.20891 | 0.20891 | 0.20891 | 0.0 | 0.27 Other | | 0.01839 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4057.00 ave 4057 max 4057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215198.0 ave 215198 max 215198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215198 Ave neighs/atom = 53.799500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.652685582556, Press = 0.466800966292437 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13124.888 -13124.888 -13266.529 -13266.529 274.01514 274.01514 67318.43 67318.43 174.59616 174.59616 26000 -13126.728 -13126.728 -13266.371 -13266.371 270.14832 270.14832 67360.061 67360.061 -243.20904 -243.20904 Loop time of 76.2225 on 1 procs for 1000 steps with 4000 atoms Performance: 1.134 ns/day, 21.173 hours/ns, 13.119 timesteps/s 66.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.949 | 75.949 | 75.949 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049495 | 0.049495 | 0.049495 | 0.0 | 0.06 Output | 3.44e-05 | 3.44e-05 | 3.44e-05 | 0.0 | 0.00 Modify | 0.2061 | 0.2061 | 0.2061 | 0.0 | 0.27 Other | | 0.01834 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4038.00 ave 4038 max 4038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215158.0 ave 215158 max 215158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215158 Ave neighs/atom = 53.789500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.672484550486, Press = 0.364453108074828 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13126.728 -13126.728 -13266.371 -13266.371 270.14832 270.14832 67360.061 67360.061 -243.20904 -243.20904 27000 -13120.711 -13120.711 -13266.908 -13266.908 282.82757 282.82757 67335.824 67335.824 65.360995 65.360995 Loop time of 74.4313 on 1 procs for 1000 steps with 4000 atoms Performance: 1.161 ns/day, 20.675 hours/ns, 13.435 timesteps/s 68.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.121 | 74.121 | 74.121 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048873 | 0.048873 | 0.048873 | 0.0 | 0.07 Output | 3.72e-05 | 3.72e-05 | 3.72e-05 | 0.0 | 0.00 Modify | 0.22288 | 0.22288 | 0.22288 | 0.0 | 0.30 Other | | 0.03851 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3989.00 ave 3989 max 3989 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215200.0 ave 215200 max 215200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215200 Ave neighs/atom = 53.800000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.742210614569, Press = 1.52216898583193 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13120.711 -13120.711 -13266.908 -13266.908 282.82757 282.82757 67335.824 67335.824 65.360995 65.360995 28000 -13126.79 -13126.79 -13269.869 -13269.869 276.79493 276.79493 67271.406 67271.406 460.55018 460.55018 Loop time of 71.8449 on 1 procs for 1000 steps with 4000 atoms Performance: 1.203 ns/day, 19.957 hours/ns, 13.919 timesteps/s 70.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.564 | 71.564 | 71.564 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049872 | 0.049872 | 0.049872 | 0.0 | 0.07 Output | 3.71e-05 | 3.71e-05 | 3.71e-05 | 0.0 | 0.00 Modify | 0.21253 | 0.21253 | 0.21253 | 0.0 | 0.30 Other | | 0.01842 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4082.00 ave 4082 max 4082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215224.0 ave 215224 max 215224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215224 Ave neighs/atom = 53.806000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.80632853896, Press = -0.31130296937638 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13126.79 -13126.79 -13269.869 -13269.869 276.79493 276.79493 67271.406 67271.406 460.55018 460.55018 29000 -13122.504 -13122.504 -13265.003 -13265.003 275.67317 275.67317 67445.659 67445.659 -958.0099 -958.0099 Loop time of 73.4751 on 1 procs for 1000 steps with 4000 atoms Performance: 1.176 ns/day, 20.410 hours/ns, 13.610 timesteps/s 69.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.18 | 73.18 | 73.18 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029404 | 0.029404 | 0.029404 | 0.0 | 0.04 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.24765 | 0.24765 | 0.24765 | 0.0 | 0.34 Other | | 0.01842 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4043.00 ave 4043 max 4043 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215142.0 ave 215142 max 215142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215142 Ave neighs/atom = 53.785500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.897333893119, Press = 0.640973020369807 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13122.504 -13122.504 -13265.003 -13265.003 275.67317 275.67317 67445.659 67445.659 -958.0099 -958.0099 30000 -13124.092 -13124.092 -13265.662 -13265.662 273.87651 273.87651 67268.263 67268.263 642.17018 642.17018 Loop time of 69.0039 on 1 procs for 1000 steps with 4000 atoms Performance: 1.252 ns/day, 19.168 hours/ns, 14.492 timesteps/s 73.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.766 | 68.766 | 68.766 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0295 | 0.0295 | 0.0295 | 0.0 | 0.04 Output | 2.98e-05 | 2.98e-05 | 2.98e-05 | 0.0 | 0.00 Modify | 0.18989 | 0.18989 | 0.18989 | 0.0 | 0.28 Other | | 0.01842 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4044.00 ave 4044 max 4044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215162.0 ave 215162 max 215162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215162 Ave neighs/atom = 53.790500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.896971230689, Press = 1.26918384808713 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13124.092 -13124.092 -13265.662 -13265.662 273.87651 273.87651 67268.263 67268.263 642.17018 642.17018 31000 -13127.391 -13127.391 -13269.06 -13269.06 274.06892 274.06892 67347.358 67347.358 -220.92615 -220.92615 Loop time of 60.2012 on 1 procs for 1000 steps with 4000 atoms Performance: 1.435 ns/day, 16.723 hours/ns, 16.611 timesteps/s 83.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.966 | 59.966 | 59.966 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029617 | 0.029617 | 0.029617 | 0.0 | 0.05 Output | 4.53e-05 | 4.53e-05 | 4.53e-05 | 0.0 | 0.00 Modify | 0.18723 | 0.18723 | 0.18723 | 0.0 | 0.31 Other | | 0.01842 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4065.00 ave 4065 max 4065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215194.0 ave 215194 max 215194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215194 Ave neighs/atom = 53.798500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.882779264666, Press = -0.0851442906853729 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13127.391 -13127.391 -13269.06 -13269.06 274.06892 274.06892 67347.358 67347.358 -220.92615 -220.92615 32000 -13125.003 -13125.003 -13267.046 -13267.046 274.79143 274.79143 67344.515 67344.515 -49.138556 -49.138556 Loop time of 57.8723 on 1 procs for 1000 steps with 4000 atoms Performance: 1.493 ns/day, 16.076 hours/ns, 17.279 timesteps/s 87.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.616 | 57.616 | 57.616 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029086 | 0.029086 | 0.029086 | 0.0 | 0.05 Output | 3.33e-05 | 3.33e-05 | 3.33e-05 | 0.0 | 0.00 Modify | 0.2086 | 0.2086 | 0.2086 | 0.0 | 0.36 Other | | 0.01877 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3992.00 ave 3992 max 3992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215278.0 ave 215278 max 215278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215278 Ave neighs/atom = 53.819500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.957941157722, Press = 0.825995403890921 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13125.003 -13125.003 -13267.046 -13267.046 274.79143 274.79143 67344.515 67344.515 -49.138556 -49.138556 33000 -13130.391 -13130.391 -13271.649 -13271.649 273.27375 273.27375 67287.709 67287.709 236.49286 236.49286 Loop time of 55.2165 on 1 procs for 1000 steps with 4000 atoms Performance: 1.565 ns/day, 15.338 hours/ns, 18.111 timesteps/s 91.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.975 | 54.975 | 54.975 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029935 | 0.029935 | 0.029935 | 0.0 | 0.05 Output | 3.56e-05 | 3.56e-05 | 3.56e-05 | 0.0 | 0.00 Modify | 0.1885 | 0.1885 | 0.1885 | 0.0 | 0.34 Other | | 0.02298 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4094.00 ave 4094 max 4094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215140.0 ave 215140 max 215140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215140 Ave neighs/atom = 53.785000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.940807856273, Press = 0.464178329744452 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13130.391 -13130.391 -13271.649 -13271.649 273.27375 273.27375 67287.709 67287.709 236.49286 236.49286 34000 -13124.719 -13124.719 -13264.25 -13264.25 269.93282 269.93282 67364.822 67364.822 -200.29528 -200.29528 Loop time of 52.8583 on 1 procs for 1000 steps with 4000 atoms Performance: 1.635 ns/day, 14.683 hours/ns, 18.919 timesteps/s 94.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.636 | 52.636 | 52.636 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028727 | 0.028727 | 0.028727 | 0.0 | 0.05 Output | 4.06e-05 | 4.06e-05 | 4.06e-05 | 0.0 | 0.00 Modify | 0.17434 | 0.17434 | 0.17434 | 0.0 | 0.33 Other | | 0.01892 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3989.00 ave 3989 max 3989 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215284.0 ave 215284 max 215284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215284 Ave neighs/atom = 53.821000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.909985257302, Press = -0.0866277452070264 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13124.719 -13124.719 -13264.25 -13264.25 269.93282 269.93282 67364.822 67364.822 -200.29528 -200.29528 35000 -13124.991 -13124.991 -13266.247 -13266.247 273.26874 273.26874 67367.774 67367.774 -287.89032 -287.89032 Loop time of 51.1594 on 1 procs for 1000 steps with 4000 atoms Performance: 1.689 ns/day, 14.211 hours/ns, 19.547 timesteps/s 98.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.933 | 50.933 | 50.933 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029075 | 0.029075 | 0.029075 | 0.0 | 0.06 Output | 5.3e-05 | 5.3e-05 | 5.3e-05 | 0.0 | 0.00 Modify | 0.17885 | 0.17885 | 0.17885 | 0.0 | 0.35 Other | | 0.0182 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4038.00 ave 4038 max 4038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215122.0 ave 215122 max 215122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215122 Ave neighs/atom = 53.780500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.874457569758, Press = 2.15658516777412 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13124.991 -13124.991 -13266.247 -13266.247 273.26874 273.26874 67367.774 67367.774 -287.89032 -287.89032 36000 -13127.982 -13127.982 -13267.314 -13267.314 269.54638 269.54638 67219.066 67219.066 1052.4304 1052.4304 Loop time of 49.6212 on 1 procs for 1000 steps with 4000 atoms Performance: 1.741 ns/day, 13.784 hours/ns, 20.153 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.41 | 49.41 | 49.41 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02863 | 0.02863 | 0.02863 | 0.0 | 0.06 Output | 3.35e-05 | 3.35e-05 | 3.35e-05 | 0.0 | 0.00 Modify | 0.16485 | 0.16485 | 0.16485 | 0.0 | 0.33 Other | | 0.0181 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4021.00 ave 4021 max 4021 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215162.0 ave 215162 max 215162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215162 Ave neighs/atom = 53.790500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.900194565569, Press = -0.118045644419974 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -13127.982 -13127.982 -13267.314 -13267.314 269.54638 269.54638 67219.066 67219.066 1052.4304 1052.4304 37000 -13123.453 -13123.453 -13268.39 -13268.39 280.39037 280.39037 67406.657 67406.657 -677.84975 -677.84975 Loop time of 49.7679 on 1 procs for 1000 steps with 4000 atoms Performance: 1.736 ns/day, 13.824 hours/ns, 20.093 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.554 | 49.554 | 49.554 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02943 | 0.02943 | 0.02943 | 0.0 | 0.06 Output | 3.48e-05 | 3.48e-05 | 3.48e-05 | 0.0 | 0.00 Modify | 0.16569 | 0.16569 | 0.16569 | 0.0 | 0.33 Other | | 0.01836 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4093.00 ave 4093 max 4093 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215218.0 ave 215218 max 215218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215218 Ave neighs/atom = 53.804500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.937393965415, Press = 0.182821200513239 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -13123.453 -13123.453 -13268.39 -13268.39 280.39037 280.39037 67406.657 67406.657 -677.84975 -677.84975 38000 -13128.618 -13128.618 -13270.579 -13270.579 274.63176 274.63176 67299.102 67299.102 178.75653 178.75653 Loop time of 50.0192 on 1 procs for 1000 steps with 4000 atoms Performance: 1.727 ns/day, 13.894 hours/ns, 19.992 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.799 | 49.799 | 49.799 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034696 | 0.034696 | 0.034696 | 0.0 | 0.07 Output | 3.76e-05 | 3.76e-05 | 3.76e-05 | 0.0 | 0.00 Modify | 0.1676 | 0.1676 | 0.1676 | 0.0 | 0.34 Other | | 0.01813 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4067.00 ave 4067 max 4067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215148.0 ave 215148 max 215148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215148 Ave neighs/atom = 53.787000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.934000267915, Press = 0.924931455706095 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -13128.618 -13128.618 -13270.579 -13270.579 274.63176 274.63176 67299.102 67299.102 178.75653 178.75653 39000 -13123.581 -13123.581 -13265.211 -13265.211 273.99374 273.99374 67305.285 67305.285 362.55723 362.55723 Loop time of 49.7014 on 1 procs for 1000 steps with 4000 atoms Performance: 1.738 ns/day, 13.806 hours/ns, 20.120 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.486 | 49.486 | 49.486 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028695 | 0.028695 | 0.028695 | 0.0 | 0.06 Output | 3.51e-05 | 3.51e-05 | 3.51e-05 | 0.0 | 0.00 Modify | 0.16536 | 0.16536 | 0.16536 | 0.0 | 0.33 Other | | 0.02132 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3998.00 ave 3998 max 3998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215260.0 ave 215260 max 215260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215260 Ave neighs/atom = 53.815000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.920533296675, Press = -0.0222829595512059 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -13123.581 -13123.581 -13265.211 -13265.211 273.99374 273.99374 67305.285 67305.285 362.55723 362.55723 40000 -13134.371 -13134.371 -13270.319 -13270.319 263.00047 263.00047 67442.584 67442.584 -1199.3671 -1199.3671 Loop time of 50.1379 on 1 procs for 1000 steps with 4000 atoms Performance: 1.723 ns/day, 13.927 hours/ns, 19.945 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.916 | 49.916 | 49.916 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029541 | 0.029541 | 0.029541 | 0.0 | 0.06 Output | 3.72e-05 | 3.72e-05 | 3.72e-05 | 0.0 | 0.00 Modify | 0.17411 | 0.17411 | 0.17411 | 0.0 | 0.35 Other | | 0.01837 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4096.00 ave 4096 max 4096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215122.0 ave 215122 max 215122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215122 Ave neighs/atom = 53.780500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.894904154296, Press = 0.286273875411742 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -13134.371 -13134.371 -13270.319 -13270.319 263.00047 263.00047 67442.584 67442.584 -1199.3671 -1199.3671 41000 -13125.225 -13125.225 -13265.924 -13265.924 272.19192 272.19192 67226.728 67226.728 1094.9753 1094.9753 Loop time of 49.7683 on 1 procs for 1000 steps with 4000 atoms Performance: 1.736 ns/day, 13.825 hours/ns, 20.093 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.556 | 49.556 | 49.556 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028523 | 0.028523 | 0.028523 | 0.0 | 0.06 Output | 2.66e-05 | 2.66e-05 | 2.66e-05 | 0.0 | 0.00 Modify | 0.16529 | 0.16529 | 0.16529 | 0.0 | 0.33 Other | | 0.01815 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3991.00 ave 3991 max 3991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215210.0 ave 215210 max 215210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215210 Ave neighs/atom = 53.802500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.873509374022, Press = 1.55658551148281 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -13125.225 -13125.225 -13265.924 -13265.924 272.19192 272.19192 67226.728 67226.728 1094.9753 1094.9753 42000 -13125.451 -13125.451 -13267.551 -13267.551 274.90169 274.90169 67322.478 67322.478 80.118639 80.118639 Loop time of 50.0678 on 1 procs for 1000 steps with 4000 atoms Performance: 1.726 ns/day, 13.908 hours/ns, 19.973 timesteps/s 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.854 | 49.854 | 49.854 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029221 | 0.029221 | 0.029221 | 0.0 | 0.06 Output | 2.74e-05 | 2.74e-05 | 2.74e-05 | 0.0 | 0.00 Modify | 0.16602 | 0.16602 | 0.16602 | 0.0 | 0.33 Other | | 0.01832 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4068.00 ave 4068 max 4068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215210.0 ave 215210 max 215210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215210 Ave neighs/atom = 53.802500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.866463554362, Press = -0.273508476694576 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -13125.451 -13125.451 -13267.551 -13267.551 274.90169 274.90169 67322.478 67322.478 80.118639 80.118639 43000 -13131.716 -13131.716 -13270.136 -13270.136 267.78319 267.78319 67362.878 67362.878 -472.65663 -472.65663 Loop time of 61.1641 on 1 procs for 1000 steps with 4000 atoms Performance: 1.413 ns/day, 16.990 hours/ns, 16.349 timesteps/s 82.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.926 | 60.926 | 60.926 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03017 | 0.03017 | 0.03017 | 0.0 | 0.05 Output | 3.66e-05 | 3.66e-05 | 3.66e-05 | 0.0 | 0.00 Modify | 0.18876 | 0.18876 | 0.18876 | 0.0 | 0.31 Other | | 0.01867 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4057.00 ave 4057 max 4057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215184.0 ave 215184 max 215184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215184 Ave neighs/atom = 53.796000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.842469429834, Press = 0.705898188090039 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -13131.716 -13131.716 -13270.136 -13270.136 267.78319 267.78319 67362.878 67362.878 -472.65663 -472.65663 44000 -13122.619 -13122.619 -13267.869 -13267.869 280.99586 280.99586 67282.867 67282.867 471.8456 471.8456 Loop time of 66.9544 on 1 procs for 1000 steps with 4000 atoms Performance: 1.290 ns/day, 18.598 hours/ns, 14.936 timesteps/s 76.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.662 | 66.662 | 66.662 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05041 | 0.05041 | 0.05041 | 0.0 | 0.08 Output | 6.22e-05 | 6.22e-05 | 6.22e-05 | 0.0 | 0.00 Modify | 0.22285 | 0.22285 | 0.22285 | 0.0 | 0.33 Other | | 0.01908 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4026.00 ave 4026 max 4026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215130.0 ave 215130 max 215130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215130 Ave neighs/atom = 53.782500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.842658265937, Press = 0.599416462441067 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -13122.619 -13122.619 -13267.869 -13267.869 280.99586 280.99586 67282.867 67282.867 471.8456 471.8456 45000 -13124.924 -13124.924 -13267.029 -13267.029 274.91296 274.91296 67376.656 67376.656 -402.28715 -402.28715 Loop time of 68.5419 on 1 procs for 1000 steps with 4000 atoms Performance: 1.261 ns/day, 19.039 hours/ns, 14.590 timesteps/s 75.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.278 | 68.278 | 68.278 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031014 | 0.031014 | 0.031014 | 0.0 | 0.05 Output | 3.77e-05 | 3.77e-05 | 3.77e-05 | 0.0 | 0.00 Modify | 0.21346 | 0.21346 | 0.21346 | 0.0 | 0.31 Other | | 0.01905 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4091.00 ave 4091 max 4091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215246.0 ave 215246 max 215246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215246 Ave neighs/atom = 53.811500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.885642163489, Press = -0.561872655726969 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -13124.924 -13124.924 -13267.029 -13267.029 274.91296 274.91296 67376.656 67376.656 -402.28715 -402.28715 46000 -13124.508 -13124.508 -13264.084 -13264.084 270.01971 270.01971 67431.067 67431.067 -850.06647 -850.06647 Loop time of 66.1574 on 1 procs for 1000 steps with 4000 atoms Performance: 1.306 ns/day, 18.377 hours/ns, 15.115 timesteps/s 76.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.83 | 65.83 | 65.83 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059816 | 0.059816 | 0.059816 | 0.0 | 0.09 Output | 3.88e-05 | 3.88e-05 | 3.88e-05 | 0.0 | 0.00 Modify | 0.2286 | 0.2286 | 0.2286 | 0.0 | 0.35 Other | | 0.03883 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3995.00 ave 3995 max 3995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215120.0 ave 215120 max 215120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215120 Ave neighs/atom = 53.780000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.905499600159, Press = 1.84234414610168 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -13124.508 -13124.508 -13264.084 -13264.084 270.01971 270.01971 67431.067 67431.067 -850.06647 -850.06647 47000 -13127.64 -13127.64 -13268.351 -13268.351 272.2142 272.2142 67209.56 67209.56 1103.3215 1103.3215 Loop time of 66.9436 on 1 procs for 1000 steps with 4000 atoms Performance: 1.291 ns/day, 18.595 hours/ns, 14.938 timesteps/s 75.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.664 | 66.664 | 66.664 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030306 | 0.030306 | 0.030306 | 0.0 | 0.05 Output | 3.72e-05 | 3.72e-05 | 3.72e-05 | 0.0 | 0.00 Modify | 0.2307 | 0.2307 | 0.2307 | 0.0 | 0.34 Other | | 0.01871 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4091.00 ave 4091 max 4091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215060.0 ave 215060 max 215060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215060 Ave neighs/atom = 53.765000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 67331.5890386776 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0