# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 4.03330184519291*${_u_distance} variable latticeconst_converted equal 4.03330184519291*1 lattice fcc ${latticeconst_converted} lattice fcc 4.03330184519291 Lattice spacing in x,y,z = 4.0333 4.0333 4.0333 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (40.333 40.333 40.333) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.030575 secs variable mass_converted equal 26.981538*${_u_mass} variable mass_converted equal 26.981538*1 # specify which KIM Model to use pair_style kim EAM_Dynamo_MendelevSrolovitzAckland_2005_AlFe__MO_577453891941_005 pair_coeff * * Al 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 65611.8336561544 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 65611.8336561544/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 65611.8336561544/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 65611.8336561544/(1*1*${_u_distance}) variable V0_metal equal 65611.8336561544/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 65611.8336561544*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 65611.8336561544 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13337.628 -13337.628 -13478.822 -13478.822 273.15 273.15 65611.834 65611.834 2298.5268 2298.5268 1000 -13174.586 -13174.586 -13320.57 -13320.57 282.41597 282.41597 66700.898 66700.898 1374.7725 1374.7725 Loop time of 48.0701 on 1 procs for 1000 steps with 4000 atoms Performance: 1.797 ns/day, 13.353 hours/ns, 20.803 timesteps/s 28.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.441 | 47.441 | 47.441 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052104 | 0.052104 | 0.052104 | 0.0 | 0.11 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.55608 | 0.55608 | 0.55608 | 0.0 | 1.16 Other | | 0.02131 | | | 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: 560000 ave 560000 max 560000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560000 Ave neighs/atom = 140 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13174.586 -13174.586 -13320.57 -13320.57 282.41597 282.41597 66700.898 66700.898 1374.7725 1374.7725 2000 -13192.928 -13192.928 -13333.283 -13333.283 271.52688 271.52688 66666.271 66666.271 625.07166 625.07166 Loop time of 51.546 on 1 procs for 1000 steps with 4000 atoms Performance: 1.676 ns/day, 14.318 hours/ns, 19.400 timesteps/s 27.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.734 | 50.734 | 50.734 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11316 | 0.11316 | 0.11316 | 0.0 | 0.22 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.61654 | 0.61654 | 0.61654 | 0.0 | 1.20 Other | | 0.08178 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 591494 ave 591494 max 591494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 591494 Ave neighs/atom = 147.874 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13192.928 -13192.928 -13333.283 -13333.283 271.52688 271.52688 66666.271 66666.271 625.07166 625.07166 3000 -13181.289 -13181.289 -13324.887 -13324.887 277.79908 277.79908 66767.225 66767.225 319.2648 319.2648 Loop time of 47.8249 on 1 procs for 1000 steps with 4000 atoms Performance: 1.807 ns/day, 13.285 hours/ns, 20.910 timesteps/s 30.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.962 | 46.962 | 46.962 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15373 | 0.15373 | 0.15373 | 0.0 | 0.32 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.62764 | 0.62764 | 0.62764 | 0.0 | 1.31 Other | | 0.08182 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 590876 ave 590876 max 590876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 590876 Ave neighs/atom = 147.719 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13181.289 -13181.289 -13324.887 -13324.887 277.79908 277.79908 66767.225 66767.225 319.2648 319.2648 4000 -13190.776 -13190.776 -13330.207 -13330.207 269.73969 269.73969 66732.817 66732.817 147.21759 147.21759 Loop time of 49.5913 on 1 procs for 1000 steps with 4000 atoms Performance: 1.742 ns/day, 13.775 hours/ns, 20.165 timesteps/s 28.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.568 | 48.568 | 48.568 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17405 | 0.17405 | 0.17405 | 0.0 | 0.35 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.77775 | 0.77775 | 0.77775 | 0.0 | 1.57 Other | | 0.07188 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8193 ave 8193 max 8193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 590272 ave 590272 max 590272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 590272 Ave neighs/atom = 147.568 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13190.776 -13190.776 -13330.207 -13330.207 269.73969 269.73969 66732.817 66732.817 147.21759 147.21759 5000 -13183.744 -13183.744 -13326.666 -13326.666 276.49242 276.49242 66761.873 66761.873 139.21237 139.21237 Loop time of 49.5423 on 1 procs for 1000 steps with 4000 atoms Performance: 1.744 ns/day, 13.762 hours/ns, 20.185 timesteps/s 28.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.553 | 48.553 | 48.553 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18329 | 0.18329 | 0.18329 | 0.0 | 0.37 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.73405 | 0.73405 | 0.73405 | 0.0 | 1.48 Other | | 0.07142 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 589984 ave 589984 max 589984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 589984 Ave neighs/atom = 147.496 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 276.026759330093, Press = -204.360973015912 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13183.744 -13183.744 -13326.666 -13326.666 276.49242 276.49242 66761.873 66761.873 139.21237 139.21237 6000 -13189.248 -13189.248 -13329.742 -13329.742 271.79516 271.79516 66756.96 66756.96 -101.98051 -101.98051 Loop time of 45.9195 on 1 procs for 1000 steps with 4000 atoms Performance: 1.882 ns/day, 12.755 hours/ns, 21.777 timesteps/s 30.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.203 | 45.203 | 45.203 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11295 | 0.11295 | 0.11295 | 0.0 | 0.25 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.5523 | 0.5523 | 0.5523 | 0.0 | 1.20 Other | | 0.05135 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 589938 ave 589938 max 589938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 589938 Ave neighs/atom = 147.484 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.287773711188, Press = -19.54278772448 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13189.248 -13189.248 -13329.742 -13329.742 271.79516 271.79516 66756.96 66756.96 -101.98051 -101.98051 7000 -13183.532 -13183.532 -13326.169 -13326.169 275.94119 275.94119 66769.749 66769.749 159.78722 159.78722 Loop time of 45.6559 on 1 procs for 1000 steps with 4000 atoms Performance: 1.892 ns/day, 12.682 hours/ns, 21.903 timesteps/s 31.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.78 | 44.78 | 44.78 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16443 | 0.16443 | 0.16443 | 0.0 | 0.36 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.61914 | 0.61914 | 0.61914 | 0.0 | 1.36 Other | | 0.09182 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 589388 ave 589388 max 589388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 589388 Ave neighs/atom = 147.347 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.142259888506, Press = -1.88175583019833 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13183.532 -13183.532 -13326.169 -13326.169 275.94119 275.94119 66769.749 66769.749 159.78722 159.78722 8000 -13190.006 -13190.006 -13331.371 -13331.371 273.47926 273.47926 66759.116 66759.116 -232.68625 -232.68625 Loop time of 45.2442 on 1 procs for 1000 steps with 4000 atoms Performance: 1.910 ns/day, 12.568 hours/ns, 22.102 timesteps/s 31.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.307 | 44.307 | 44.307 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093162 | 0.093162 | 0.093162 | 0.0 | 0.21 Output | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.00 Modify | 0.77188 | 0.77188 | 0.77188 | 0.0 | 1.71 Other | | 0.07192 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 590010 ave 590010 max 590010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 590010 Ave neighs/atom = 147.502 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.074593225747, Press = 3.22211954890385 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13190.006 -13190.006 -13331.371 -13331.371 273.47926 273.47926 66759.116 66759.116 -232.68625 -232.68625 9000 -13188.293 -13188.293 -13330.793 -13330.793 275.67447 275.67447 66778.369 66778.369 -430.79606 -430.79606 Loop time of 44.9357 on 1 procs for 1000 steps with 4000 atoms Performance: 1.923 ns/day, 12.482 hours/ns, 22.254 timesteps/s 31.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.389 | 44.389 | 44.389 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10332 | 0.10332 | 0.10332 | 0.0 | 0.23 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.42149 | 0.42149 | 0.42149 | 0.0 | 0.94 Other | | 0.0214 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 590086 ave 590086 max 590086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 590086 Ave neighs/atom = 147.522 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.050562747632, Press = 1.25135112267597 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13188.293 -13188.293 -13330.793 -13330.793 275.67447 275.67447 66778.369 66778.369 -430.79606 -430.79606 10000 -13182.238 -13182.238 -13326.855 -13326.855 279.77033 279.77033 66770.036 66770.036 11.981492 11.981492 Loop time of 43.9844 on 1 procs for 1000 steps with 4000 atoms Performance: 1.964 ns/day, 12.218 hours/ns, 22.735 timesteps/s 32.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.256 | 43.256 | 43.256 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19378 | 0.19378 | 0.19378 | 0.0 | 0.44 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.00 Modify | 0.48326 | 0.48326 | 0.48326 | 0.0 | 1.10 Other | | 0.05162 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 589424 ave 589424 max 589424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 589424 Ave neighs/atom = 147.356 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.228473594404, Press = -1.74517574477518 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13182.238 -13182.238 -13326.855 -13326.855 279.77033 279.77033 66770.036 66770.036 11.981492 11.981492 11000 -13187.362 -13187.362 -13329.01 -13329.01 274.02822 274.02822 66710.434 66710.434 594.26911 594.26911 Loop time of 42.651 on 1 procs for 1000 steps with 4000 atoms Performance: 2.026 ns/day, 11.847 hours/ns, 23.446 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.003 | 42.003 | 42.003 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23367 | 0.23367 | 0.23367 | 0.0 | 0.55 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.35215 | 0.35215 | 0.35215 | 0.0 | 0.83 Other | | 0.06165 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 589990 ave 589990 max 589990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 589990 Ave neighs/atom = 147.498 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.410475978358, Press = -2.69137948275912 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13187.362 -13187.362 -13329.01 -13329.01 274.02822 274.02822 66710.434 66710.434 594.26911 594.26911 12000 -13182.874 -13182.874 -13326.806 -13326.806 278.44763 278.44763 66790.947 66790.947 -127.15581 -127.15581 Loop time of 40.9642 on 1 procs for 1000 steps with 4000 atoms Performance: 2.109 ns/day, 11.379 hours/ns, 24.412 timesteps/s 34.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.358 | 40.358 | 40.358 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11328 | 0.11328 | 0.11328 | 0.0 | 0.28 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.35108 | 0.35108 | 0.35108 | 0.0 | 0.86 Other | | 0.1417 | | | 0.35 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 590748 ave 590748 max 590748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 590748 Ave neighs/atom = 147.687 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.497779441098, Press = -4.36942827076817 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13182.874 -13182.874 -13326.806 -13326.806 278.44763 278.44763 66790.947 66790.947 -127.15581 -127.15581 13000 -13187.621 -13187.621 -13328.128 -13328.128 271.8205 271.8205 66796.533 66796.533 -432.20227 -432.20227 Loop time of 45.3046 on 1 procs for 1000 steps with 4000 atoms Performance: 1.907 ns/day, 12.585 hours/ns, 22.073 timesteps/s 31.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.627 | 44.627 | 44.627 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23445 | 0.23445 | 0.23445 | 0.0 | 0.52 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.35132 | 0.35132 | 0.35132 | 0.0 | 0.78 Other | | 0.0916 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 589144 ave 589144 max 589144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 589144 Ave neighs/atom = 147.286 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.654502657784, Press = -7.27405420374472 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13187.621 -13187.621 -13328.128 -13328.128 271.8205 271.8205 66796.533 66796.533 -432.20227 -432.20227 14000 -13185.435 -13185.435 -13327.065 -13327.065 273.99191 273.99191 66774.087 66774.087 -37.347463 -37.347463 Loop time of 45.3156 on 1 procs for 1000 steps with 4000 atoms Performance: 1.907 ns/day, 12.588 hours/ns, 22.067 timesteps/s 31.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.473 | 44.473 | 44.473 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1437 | 0.1437 | 0.1437 | 0.0 | 0.32 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.67689 | 0.67689 | 0.67689 | 0.0 | 1.49 Other | | 0.02182 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 589318 ave 589318 max 589318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 589318 Ave neighs/atom = 147.329 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.622802596018, Press = -4.9791400340363 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13185.435 -13185.435 -13327.065 -13327.065 273.99191 273.99191 66774.087 66774.087 -37.347463 -37.347463 15000 -13190.49 -13190.49 -13333.024 -13333.024 275.74028 275.74028 66742.91 66742.91 -116.73849 -116.73849 Loop time of 44.5028 on 1 procs for 1000 steps with 4000 atoms Performance: 1.941 ns/day, 12.362 hours/ns, 22.470 timesteps/s 32.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.754 | 43.754 | 43.754 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14324 | 0.14324 | 0.14324 | 0.0 | 0.32 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.56342 | 0.56342 | 0.56342 | 0.0 | 1.27 Other | | 0.04174 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 589828 ave 589828 max 589828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 589828 Ave neighs/atom = 147.457 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.446763541976, Press = -2.82618182697041 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13190.49 -13190.49 -13333.024 -13333.024 275.74028 275.74028 66742.91 66742.91 -116.73849 -116.73849 16000 -13182.52 -13182.52 -13325.16 -13325.16 275.94662 275.94662 66769.18 66769.18 123.63572 123.63572 Loop time of 42.183 on 1 procs for 1000 steps with 4000 atoms Performance: 2.048 ns/day, 11.718 hours/ns, 23.706 timesteps/s 33.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.488 | 41.488 | 41.488 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19359 | 0.19359 | 0.19359 | 0.0 | 0.46 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.45972 | 0.45972 | 0.45972 | 0.0 | 1.09 Other | | 0.04143 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 589644 ave 589644 max 589644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 589644 Ave neighs/atom = 147.411 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.528833751773, Press = -1.8783235929375 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13182.52 -13182.52 -13325.16 -13325.16 275.94662 275.94662 66769.18 66769.18 123.63572 123.63572 17000 -13187.956 -13187.956 -13329.665 -13329.665 274.14403 274.14403 66754.357 66754.357 -106.68182 -106.68182 Loop time of 42.3574 on 1 procs for 1000 steps with 4000 atoms Performance: 2.040 ns/day, 11.766 hours/ns, 23.609 timesteps/s 33.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.629 | 41.629 | 41.629 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13404 | 0.13404 | 0.13404 | 0.0 | 0.32 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.49272 | 0.49272 | 0.49272 | 0.0 | 1.16 Other | | 0.102 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 590282 ave 590282 max 590282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 590282 Ave neighs/atom = 147.571 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.503586306516, Press = -1.30661847446733 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13187.956 -13187.956 -13329.665 -13329.665 274.14403 274.14403 66754.357 66754.357 -106.68182 -106.68182 18000 -13185.805 -13185.805 -13328.716 -13328.716 276.47248 276.47248 66768.111 66768.111 -233.68163 -233.68163 Loop time of 40.6105 on 1 procs for 1000 steps with 4000 atoms Performance: 2.128 ns/day, 11.281 hours/ns, 24.624 timesteps/s 35.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.991 | 39.991 | 39.991 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16358 | 0.16358 | 0.16358 | 0.0 | 0.40 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.39438 | 0.39438 | 0.39438 | 0.0 | 0.97 Other | | 0.06162 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 589552 ave 589552 max 589552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 589552 Ave neighs/atom = 147.388 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.572680389206, Press = -0.0812901930761488 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13185.805 -13185.805 -13328.716 -13328.716 276.47248 276.47248 66768.111 66768.111 -233.68163 -233.68163 19000 -13188.942 -13188.942 -13331.033 -13331.033 274.88379 274.88379 66679.675 66679.675 622.4324 622.4324 Loop time of 37.7177 on 1 procs for 1000 steps with 4000 atoms Performance: 2.291 ns/day, 10.477 hours/ns, 26.513 timesteps/s 37.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.112 | 37.112 | 37.112 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20357 | 0.20357 | 0.20357 | 0.0 | 0.54 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.35061 | 0.35061 | 0.35061 | 0.0 | 0.93 Other | | 0.05175 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 589208 ave 589208 max 589208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 589208 Ave neighs/atom = 147.302 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.60151954452, Press = 1.86294960964473 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13188.942 -13188.942 -13331.033 -13331.033 274.88379 274.88379 66679.675 66679.675 622.4324 622.4324 20000 -13186.265 -13186.265 -13328.723 -13328.723 275.59393 275.59393 66668.606 66668.606 998.21026 998.21026 Loop time of 36.5996 on 1 procs for 1000 steps with 4000 atoms Performance: 2.361 ns/day, 10.167 hours/ns, 27.323 timesteps/s 39.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.956 | 35.956 | 35.956 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19078 | 0.19078 | 0.19078 | 0.0 | 0.52 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.43146 | 0.43146 | 0.43146 | 0.0 | 1.18 Other | | 0.02163 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 590458 ave 590458 max 590458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 590458 Ave neighs/atom = 147.614 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.566547275805, Press = 1.31548184490675 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13186.265 -13186.265 -13328.723 -13328.723 275.59393 275.59393 66668.606 66668.606 998.21026 998.21026 21000 -13182.615 -13182.615 -13326.449 -13326.449 278.25719 278.25719 66783.934 66783.934 -22.435703 -22.435703 Loop time of 36.0435 on 1 procs for 1000 steps with 4000 atoms Performance: 2.397 ns/day, 10.012 hours/ns, 27.744 timesteps/s 39.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.408 | 35.408 | 35.408 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13489 | 0.13489 | 0.13489 | 0.0 | 0.37 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.43865 | 0.43865 | 0.43865 | 0.0 | 1.22 Other | | 0.06162 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 591478 ave 591478 max 591478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 591478 Ave neighs/atom = 147.869 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.681540390086, Press = -1.24689905960753 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13182.615 -13182.615 -13326.449 -13326.449 278.25719 278.25719 66783.934 66783.934 -22.435703 -22.435703 22000 -13187.47 -13187.47 -13328.324 -13328.324 272.49234 272.49234 66775.536 66775.536 -242.9792 -242.9792 Loop time of 35.3932 on 1 procs for 1000 steps with 4000 atoms Performance: 2.441 ns/day, 9.831 hours/ns, 28.254 timesteps/s 40.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.737 | 34.737 | 34.737 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053348 | 0.053348 | 0.053348 | 0.0 | 0.15 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.56148 | 0.56148 | 0.56148 | 0.0 | 1.59 Other | | 0.04164 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 589598 ave 589598 max 589598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 589598 Ave neighs/atom = 147.399 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.679243456328, Press = -1.23961350447911 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13187.47 -13187.47 -13328.324 -13328.324 272.49234 272.49234 66775.536 66775.536 -242.9792 -242.9792 23000 -13183.406 -13183.406 -13325.314 -13325.314 274.52957 274.52957 66773.799 66773.799 165.56623 165.56623 Loop time of 33.1056 on 1 procs for 1000 steps with 4000 atoms Performance: 2.610 ns/day, 9.196 hours/ns, 30.206 timesteps/s 43.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.486 | 32.486 | 32.486 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1136 | 0.1136 | 0.1136 | 0.0 | 0.34 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.44425 | 0.44425 | 0.44425 | 0.0 | 1.34 Other | | 0.0618 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 589932 ave 589932 max 589932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 589932 Ave neighs/atom = 147.483 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.727088257529, Press = -0.650202862133312 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13183.406 -13183.406 -13325.314 -13325.314 274.52957 274.52957 66773.799 66773.799 165.56623 165.56623 24000 -13190.535 -13190.535 -13329.744 -13329.744 269.31091 269.31091 66719.057 66719.057 341.19378 341.19378 Loop time of 32.0159 on 1 procs for 1000 steps with 4000 atoms Performance: 2.699 ns/day, 8.893 hours/ns, 31.234 timesteps/s 44.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.359 | 31.359 | 31.359 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083385 | 0.083385 | 0.083385 | 0.0 | 0.26 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.50115 | 0.50115 | 0.50115 | 0.0 | 1.57 Other | | 0.07237 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 589944 ave 589944 max 589944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 589944 Ave neighs/atom = 147.486 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.654550535739, Press = -1.605225935714 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13190.535 -13190.535 -13329.744 -13329.744 269.31091 269.31091 66719.057 66719.057 341.19378 341.19378 25000 -13186.904 -13186.904 -13327.94 -13327.94 272.84338 272.84338 66694.544 66694.544 807.79628 807.79628 Loop time of 32.5358 on 1 procs for 1000 steps with 4000 atoms Performance: 2.656 ns/day, 9.038 hours/ns, 30.735 timesteps/s 43.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.898 | 31.898 | 31.898 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16359 | 0.16359 | 0.16359 | 0.0 | 0.50 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.43192 | 0.43192 | 0.43192 | 0.0 | 1.33 Other | | 0.04188 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8193 ave 8193 max 8193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 590166 ave 590166 max 590166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 590166 Ave neighs/atom = 147.542 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.605130279004, Press = -2.6972394269249 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13186.904 -13186.904 -13327.94 -13327.94 272.84338 272.84338 66694.544 66694.544 807.79628 807.79628 26000 -13184.371 -13184.371 -13325.529 -13325.529 273.07878 273.07878 66690.595 66690.595 979.02006 979.02006 Loop time of 31.3646 on 1 procs for 1000 steps with 4000 atoms Performance: 2.755 ns/day, 8.712 hours/ns, 31.883 timesteps/s 45.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.799 | 30.799 | 30.799 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13326 | 0.13326 | 0.13326 | 0.0 | 0.42 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.37084 | 0.37084 | 0.37084 | 0.0 | 1.18 Other | | 0.06149 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 590912 ave 590912 max 590912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 590912 Ave neighs/atom = 147.728 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.615012874793, Press = -1.32663890816296 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13184.371 -13184.371 -13325.529 -13325.529 273.07878 273.07878 66690.595 66690.595 979.02006 979.02006 27000 -13187.015 -13187.015 -13329.831 -13329.831 276.28797 276.28797 66702.971 66702.971 435.66921 435.66921 Loop time of 29.9512 on 1 procs for 1000 steps with 4000 atoms Performance: 2.885 ns/day, 8.320 hours/ns, 33.388 timesteps/s 47.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.274 | 29.274 | 29.274 | 0.0 | 97.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1335 | 0.1335 | 0.1335 | 0.0 | 0.45 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.50056 | 0.50056 | 0.50056 | 0.0 | 1.67 Other | | 0.04286 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 591214 ave 591214 max 591214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 591214 Ave neighs/atom = 147.804 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.622908652279, Press = -0.843551695587684 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13187.015 -13187.015 -13329.831 -13329.831 276.28797 276.28797 66702.971 66702.971 435.66921 435.66921 28000 -13181.259 -13181.259 -13325.332 -13325.332 278.71948 278.71948 66763.317 66763.317 243.42733 243.42733 Loop time of 28.835 on 1 procs for 1000 steps with 4000 atoms Performance: 2.996 ns/day, 8.010 hours/ns, 34.680 timesteps/s 49.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.358 | 28.358 | 28.358 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13736 | 0.13736 | 0.13736 | 0.0 | 0.48 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.28413 | 0.28413 | 0.28413 | 0.0 | 0.99 Other | | 0.05549 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 590472 ave 590472 max 590472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 590472 Ave neighs/atom = 147.618 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.648872823288, Press = -0.591741002516912 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13181.259 -13181.259 -13325.332 -13325.332 278.71948 278.71948 66763.317 66763.317 243.42733 243.42733 29000 -13188.292 -13188.292 -13327.818 -13327.818 269.92223 269.92223 66730.243 66730.243 303.21665 303.21665 Loop time of 28.2409 on 1 procs for 1000 steps with 4000 atoms Performance: 3.059 ns/day, 7.845 hours/ns, 35.410 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.691 | 27.691 | 27.691 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15313 | 0.15313 | 0.15313 | 0.0 | 0.54 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.26507 | 0.26507 | 0.26507 | 0.0 | 0.94 Other | | 0.132 | | | 0.47 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 590290 ave 590290 max 590290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 590290 Ave neighs/atom = 147.572 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.666146200851, Press = -1.08900047832063 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13188.292 -13188.292 -13327.818 -13327.818 269.92223 269.92223 66730.243 66730.243 303.21665 303.21665 30000 -13181.805 -13181.805 -13326.701 -13326.701 280.31106 280.31106 66727.972 66727.972 574.46805 574.46805 Loop time of 31.9131 on 1 procs for 1000 steps with 4000 atoms Performance: 2.707 ns/day, 8.865 hours/ns, 31.335 timesteps/s 44.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.435 | 31.435 | 31.435 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11287 | 0.11287 | 0.11287 | 0.0 | 0.35 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.00 Modify | 0.30331 | 0.30331 | 0.30331 | 0.0 | 0.95 Other | | 0.06176 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 590536 ave 590536 max 590536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 590536 Ave neighs/atom = 147.634 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.684743138485, Press = -0.427340502721104 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13181.805 -13181.805 -13326.701 -13326.701 280.31106 280.31106 66727.972 66727.972 574.46805 574.46805 31000 -13188.574 -13188.574 -13329.92 -13329.92 273.44348 273.44348 66668.939 66668.939 931.28452 931.28452 Loop time of 30.8017 on 1 procs for 1000 steps with 4000 atoms Performance: 2.805 ns/day, 8.556 hours/ns, 32.466 timesteps/s 46.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.365 | 30.365 | 30.365 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15495 | 0.15495 | 0.15495 | 0.0 | 0.50 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.26032 | 0.26032 | 0.26032 | 0.0 | 0.85 Other | | 0.02152 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8193 ave 8193 max 8193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 590268 ave 590268 max 590268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 590268 Ave neighs/atom = 147.567 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.679284261488, Press = -0.746734309800032 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13188.574 -13188.574 -13329.92 -13329.92 273.44348 273.44348 66668.939 66668.939 931.28452 931.28452 32000 -13186.289 -13186.289 -13326.148 -13326.148 270.5654 270.5654 66713.53 66713.53 670.65206 670.65206 Loop time of 30.0442 on 1 procs for 1000 steps with 4000 atoms Performance: 2.876 ns/day, 8.346 hours/ns, 33.284 timesteps/s 47.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.418 | 29.418 | 29.418 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17357 | 0.17357 | 0.17357 | 0.0 | 0.58 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.41129 | 0.41129 | 0.41129 | 0.0 | 1.37 Other | | 0.04153 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 591094 ave 591094 max 591094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 591094 Ave neighs/atom = 147.774 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.6518979886, Press = 0.214541470823435 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13186.289 -13186.289 -13326.148 -13326.148 270.5654 270.5654 66713.53 66713.53 670.65206 670.65206 33000 -13187.108 -13187.108 -13327.748 -13327.748 272.0774 272.0774 66667.48 66667.48 1080.8195 1080.8195 Loop time of 31.3779 on 1 procs for 1000 steps with 4000 atoms Performance: 2.754 ns/day, 8.716 hours/ns, 31.870 timesteps/s 45.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.891 | 30.891 | 30.891 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11353 | 0.11353 | 0.11353 | 0.0 | 0.36 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.35136 | 0.35136 | 0.35136 | 0.0 | 1.12 Other | | 0.02175 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 590832 ave 590832 max 590832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 590832 Ave neighs/atom = 147.708 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.605033045929, Press = -0.464166538404009 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13187.108 -13187.108 -13327.748 -13327.748 272.0774 272.0774 66667.48 66667.48 1080.8195 1080.8195 34000 -13188.442 -13188.442 -13331.403 -13331.403 276.56621 276.56621 66556.403 66556.403 2066.8732 2066.8732 Loop time of 30.7043 on 1 procs for 1000 steps with 4000 atoms Performance: 2.814 ns/day, 8.529 hours/ns, 32.569 timesteps/s 46.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.044 | 30.044 | 30.044 | 0.0 | 97.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19358 | 0.19358 | 0.19358 | 0.0 | 0.63 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.42484 | 0.42484 | 0.42484 | 0.0 | 1.38 Other | | 0.04154 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 591416 ave 591416 max 591416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 591416 Ave neighs/atom = 147.854 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.602173734366, Press = -0.915523389126808 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13188.442 -13188.442 -13331.403 -13331.403 276.56621 276.56621 66556.403 66556.403 2066.8732 2066.8732 35000 -13185.962 -13185.962 -13328.55 -13328.55 275.8467 275.8467 66704.955 66704.955 702.14194 702.14194 Loop time of 30.6232 on 1 procs for 1000 steps with 4000 atoms Performance: 2.821 ns/day, 8.506 hours/ns, 32.655 timesteps/s 46.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.149 | 30.149 | 30.149 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10307 | 0.10307 | 0.10307 | 0.0 | 0.34 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.32999 | 0.32999 | 0.32999 | 0.0 | 1.08 Other | | 0.0414 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 592314 ave 592314 max 592314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 592314 Ave neighs/atom = 148.078 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.530016422087, Press = -0.681487274210187 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13185.962 -13185.962 -13328.55 -13328.55 275.8467 275.8467 66704.955 66704.955 702.14194 702.14194 36000 -13189.04 -13189.04 -13329.69 -13329.69 272.09609 272.09609 66718.167 66718.167 334.14819 334.14819 Loop time of 31.7362 on 1 procs for 1000 steps with 4000 atoms Performance: 2.722 ns/day, 8.816 hours/ns, 31.510 timesteps/s 45.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.206 | 31.206 | 31.206 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10306 | 0.10306 | 0.10306 | 0.0 | 0.32 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.38507 | 0.38507 | 0.38507 | 0.0 | 1.21 Other | | 0.04195 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 590360 ave 590360 max 590360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 590360 Ave neighs/atom = 147.59 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.493466021446, Press = -0.990509975301487 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -13189.04 -13189.04 -13329.69 -13329.69 272.09609 272.09609 66718.167 66718.167 334.14819 334.14819 37000 -13183.036 -13183.036 -13323.071 -13323.071 270.90637 270.90637 66813.807 66813.807 -147.89079 -147.89079 Loop time of 32.4567 on 1 procs for 1000 steps with 4000 atoms Performance: 2.662 ns/day, 9.016 hours/ns, 30.810 timesteps/s 43.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.032 | 32.032 | 32.032 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11312 | 0.11312 | 0.11312 | 0.0 | 0.35 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.27056 | 0.27056 | 0.27056 | 0.0 | 0.83 Other | | 0.04147 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 589858 ave 589858 max 589858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 589858 Ave neighs/atom = 147.464 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.505823877843, Press = -0.506310608234984 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -13183.036 -13183.036 -13323.071 -13323.071 270.90637 270.90637 66813.807 66813.807 -147.89079 -147.89079 38000 -13187.217 -13187.217 -13328.147 -13328.147 272.63823 272.63823 66808.983 66808.983 -549.90307 -549.90307 Loop time of 31.353 on 1 procs for 1000 steps with 4000 atoms Performance: 2.756 ns/day, 8.709 hours/ns, 31.895 timesteps/s 45.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.62 | 30.62 | 30.62 | 0.0 | 97.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1132 | 0.1132 | 0.1132 | 0.0 | 0.36 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.55801 | 0.55801 | 0.55801 | 0.0 | 1.78 Other | | 0.06185 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8191 ave 8191 max 8191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 589942 ave 589942 max 589942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 589942 Ave neighs/atom = 147.486 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.506195673715, Press = -0.679172751420433 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -13187.217 -13187.217 -13328.147 -13328.147 272.63823 272.63823 66808.983 66808.983 -549.90307 -549.90307 39000 -13182.618 -13182.618 -13326.696 -13326.696 278.72815 278.72815 66870.497 66870.497 -1011.135 -1011.135 Loop time of 32.0409 on 1 procs for 1000 steps with 4000 atoms Performance: 2.697 ns/day, 8.900 hours/ns, 31.210 timesteps/s 44.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.434 | 31.434 | 31.434 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11361 | 0.11361 | 0.11361 | 0.0 | 0.35 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.47144 | 0.47144 | 0.47144 | 0.0 | 1.47 Other | | 0.02182 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 589244 ave 589244 max 589244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 589244 Ave neighs/atom = 147.311 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.527926155739, Press = -0.634729483751928 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -13182.618 -13182.618 -13326.696 -13326.696 278.72815 278.72815 66870.497 66870.497 -1011.135 -1011.135 40000 -13189.092 -13189.092 -13328.1 -13328.1 268.92204 268.92204 66806.655 66806.655 -451.40036 -451.40036 Loop time of 31.6263 on 1 procs for 1000 steps with 4000 atoms Performance: 2.732 ns/day, 8.785 hours/ns, 31.619 timesteps/s 44.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.07 | 31.07 | 31.07 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092961 | 0.092961 | 0.092961 | 0.0 | 0.29 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.4216 | 0.4216 | 0.4216 | 0.0 | 1.33 Other | | 0.04156 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 588864 ave 588864 max 588864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 588864 Ave neighs/atom = 147.216 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.559114830594, Press = -0.271734988446928 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -13189.092 -13189.092 -13328.1 -13328.1 268.92204 268.92204 66806.655 66806.655 -451.40036 -451.40036 41000 -13184.542 -13184.542 -13327.013 -13327.013 275.62101 275.62101 66796.435 66796.435 -255.23563 -255.23563 Loop time of 35.1653 on 1 procs for 1000 steps with 4000 atoms Performance: 2.457 ns/day, 9.768 hours/ns, 28.437 timesteps/s 40.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.493 | 34.493 | 34.493 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16423 | 0.16423 | 0.16423 | 0.0 | 0.47 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.45193 | 0.45193 | 0.45193 | 0.0 | 1.29 Other | | 0.05652 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 589466 ave 589466 max 589466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 589466 Ave neighs/atom = 147.367 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.542540620392, Press = -0.498096370738023 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -13184.542 -13184.542 -13327.013 -13327.013 275.62101 275.62101 66796.435 66796.435 -255.23563 -255.23563 42000 -13189.972 -13189.972 -13329.634 -13329.634 270.18505 270.18505 66762.452 66762.452 -158.29902 -158.29902 Loop time of 35.4109 on 1 procs for 1000 steps with 4000 atoms Performance: 2.440 ns/day, 9.836 hours/ns, 28.240 timesteps/s 40.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.783 | 34.783 | 34.783 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20421 | 0.20421 | 0.20421 | 0.0 | 0.58 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.3621 | 0.3621 | 0.3621 | 0.0 | 1.02 Other | | 0.06182 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 589668 ave 589668 max 589668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 589668 Ave neighs/atom = 147.417 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.530295498226, Press = -1.24814226176195 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -13189.972 -13189.972 -13329.634 -13329.634 270.18505 270.18505 66762.452 66762.452 -158.29902 -158.29902 43000 -13183.354 -13183.354 -13324.31 -13324.31 272.68815 272.68815 66775.359 66775.359 127.05473 127.05473 Loop time of 36.4868 on 1 procs for 1000 steps with 4000 atoms Performance: 2.368 ns/day, 10.135 hours/ns, 27.407 timesteps/s 39.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.95 | 35.95 | 35.95 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13354 | 0.13354 | 0.13354 | 0.0 | 0.37 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.36192 | 0.36192 | 0.36192 | 0.0 | 0.99 Other | | 0.0416 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 590046 ave 590046 max 590046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 590046 Ave neighs/atom = 147.512 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.540237283063, Press = -0.927622944106957 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -13183.354 -13183.354 -13324.31 -13324.31 272.68815 272.68815 66775.359 66775.359 127.05473 127.05473 44000 -13188.574 -13188.574 -13327.839 -13327.839 269.41736 269.41736 66764.557 66764.557 -37.005032 -37.005032 Loop time of 34.3133 on 1 procs for 1000 steps with 4000 atoms Performance: 2.518 ns/day, 9.531 hours/ns, 29.143 timesteps/s 41.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.484 | 33.484 | 33.484 | 0.0 | 97.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18399 | 0.18399 | 0.18399 | 0.0 | 0.54 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.56262 | 0.56262 | 0.56262 | 0.0 | 1.64 Other | | 0.0824 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 590374 ave 590374 max 590374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 590374 Ave neighs/atom = 147.594 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.519866647153, Press = -0.746426781238046 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -13188.574 -13188.574 -13327.839 -13327.839 269.41736 269.41736 66764.557 66764.557 -37.005032 -37.005032 45000 -13184.321 -13184.321 -13326.532 -13326.532 275.11594 275.11594 66785.848 66785.848 -160.08584 -160.08584 Loop time of 34.3621 on 1 procs for 1000 steps with 4000 atoms Performance: 2.514 ns/day, 9.545 hours/ns, 29.102 timesteps/s 41.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.69 | 33.69 | 33.69 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17436 | 0.17436 | 0.17436 | 0.0 | 0.51 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.45638 | 0.45638 | 0.45638 | 0.0 | 1.33 Other | | 0.04174 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 590120 ave 590120 max 590120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 590120 Ave neighs/atom = 147.53 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.518583063394, Press = -0.961958935282294 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -13184.321 -13184.321 -13326.532 -13326.532 275.11594 275.11594 66785.848 66785.848 -160.08584 -160.08584 46000 -13186.855 -13186.855 -13330.163 -13330.163 277.23815 277.23815 66715.08 66715.08 428.88915 428.88915 Loop time of 33.6946 on 1 procs for 1000 steps with 4000 atoms Performance: 2.564 ns/day, 9.360 hours/ns, 29.678 timesteps/s 42.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.029 | 33.029 | 33.029 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1606 | 0.1606 | 0.1606 | 0.0 | 0.48 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.46293 | 0.46293 | 0.46293 | 0.0 | 1.37 Other | | 0.04183 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 590102 ave 590102 max 590102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 590102 Ave neighs/atom = 147.525 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.488507715793, Press = -1.07377959361326 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -13186.855 -13186.855 -13330.163 -13330.163 277.23815 277.23815 66715.08 66715.08 428.88915 428.88915 47000 -13184.605 -13184.605 -13327.268 -13327.268 275.99109 275.99109 66759.258 66759.258 184.49423 184.49423 Loop time of 33.6362 on 1 procs for 1000 steps with 4000 atoms Performance: 2.569 ns/day, 9.343 hours/ns, 29.730 timesteps/s 42.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.088 | 33.088 | 33.088 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11367 | 0.11367 | 0.11367 | 0.0 | 0.34 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.39314 | 0.39314 | 0.39314 | 0.0 | 1.17 Other | | 0.04183 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 590814 ave 590814 max 590814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 590814 Ave neighs/atom = 147.703 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.47639831775, Press = -0.780392484985183 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -13184.605 -13184.605 -13327.268 -13327.268 275.99109 275.99109 66759.258 66759.258 184.49423 184.49423 48000 -13190.377 -13190.377 -13330.084 -13330.084 270.27359 270.27359 66802.898 66802.898 -701.64985 -701.64985 Loop time of 33.9605 on 1 procs for 1000 steps with 4000 atoms Performance: 2.544 ns/day, 9.433 hours/ns, 29.446 timesteps/s 42.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.473 | 33.473 | 33.473 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14411 | 0.14411 | 0.14411 | 0.0 | 0.42 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.32142 | 0.32142 | 0.32142 | 0.0 | 0.95 Other | | 0.02154 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 590388 ave 590388 max 590388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 590388 Ave neighs/atom = 147.597 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.431418008535, Press = -0.896494737947342 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -13190.377 -13190.377 -13330.084 -13330.084 270.27359 270.27359 66802.898 66802.898 -701.64985 -701.64985 49000 -13185.866 -13185.866 -13327.197 -13327.197 273.41505 273.41505 66837.759 66837.759 -800.61767 -800.61767 Loop time of 29.6356 on 1 procs for 1000 steps with 4000 atoms Performance: 2.915 ns/day, 8.232 hours/ns, 33.743 timesteps/s 48.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.098 | 29.098 | 29.098 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13372 | 0.13372 | 0.13372 | 0.0 | 0.45 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.38246 | 0.38246 | 0.38246 | 0.0 | 1.29 Other | | 0.02173 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 588982 ave 588982 max 588982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 588982 Ave neighs/atom = 147.245 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.397212663824, Press = -1.3694498562875 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -13185.866 -13185.866 -13327.197 -13327.197 273.41505 273.41505 66837.759 66837.759 -800.61767 -800.61767 50000 -13189.972 -13189.972 -13326.539 -13326.539 264.19807 264.19807 66773.703 66773.703 0.2889522 0.2889522 Loop time of 29.9207 on 1 procs for 1000 steps with 4000 atoms Performance: 2.888 ns/day, 8.311 hours/ns, 33.422 timesteps/s 47.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.485 | 29.485 | 29.485 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093127 | 0.093127 | 0.093127 | 0.0 | 0.31 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.28099 | 0.28099 | 0.28099 | 0.0 | 0.94 Other | | 0.0618 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 589256 ave 589256 max 589256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 589256 Ave neighs/atom = 147.314 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.352640167265, Press = -1.48240428186881 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -13189.972 -13189.972 -13326.539 -13326.539 264.19807 264.19807 66773.703 66773.703 0.2889522 0.2889522 51000 -13185.65 -13185.65 -13326.548 -13326.548 272.57747 272.57747 66796.277 66796.277 -167.18347 -167.18347 Loop time of 30.0766 on 1 procs for 1000 steps with 4000 atoms Performance: 2.873 ns/day, 8.355 hours/ns, 33.248 timesteps/s 47.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.529 | 29.529 | 29.529 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1333 | 0.1333 | 0.1333 | 0.0 | 0.44 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.39228 | 0.39228 | 0.39228 | 0.0 | 1.30 Other | | 0.02185 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 590184 ave 590184 max 590184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 590184 Ave neighs/atom = 147.546 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.334378924818, Press = -1.20613385480916 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -13185.65 -13185.65 -13326.548 -13326.548 272.57747 272.57747 66796.277 66796.277 -167.18347 -167.18347 52000 -13187.598 -13187.598 -13329.074 -13329.074 273.6955 273.6955 66765.548 66765.548 -155.88093 -155.88093 Loop time of 31.8192 on 1 procs for 1000 steps with 4000 atoms Performance: 2.715 ns/day, 8.839 hours/ns, 31.428 timesteps/s 44.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.142 | 31.142 | 31.142 | 0.0 | 97.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15349 | 0.15349 | 0.15349 | 0.0 | 0.48 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.48207 | 0.48207 | 0.48207 | 0.0 | 1.52 Other | | 0.04174 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 589732 ave 589732 max 589732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 589732 Ave neighs/atom = 147.433 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.358770706084, Press = -0.980204232949472 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -13187.598 -13187.598 -13329.074 -13329.074 273.6955 273.6955 66765.548 66765.548 -155.88093 -155.88093 53000 -13188.397 -13188.397 -13332.692 -13332.692 279.14876 279.14876 66742.955 66742.955 -100.67916 -100.67916 Loop time of 31.5581 on 1 procs for 1000 steps with 4000 atoms Performance: 2.738 ns/day, 8.766 hours/ns, 31.688 timesteps/s 44.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.942 | 30.942 | 30.942 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13207 | 0.13207 | 0.13207 | 0.0 | 0.42 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.46204 | 0.46204 | 0.46204 | 0.0 | 1.46 Other | | 0.02188 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8193 ave 8193 max 8193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 590082 ave 590082 max 590082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 590082 Ave neighs/atom = 147.52 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.376567554149, Press = -0.109570251528049 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -13188.397 -13188.397 -13332.692 -13332.692 279.14876 279.14876 66742.955 66742.955 -100.67916 -100.67916 54000 -13183.338 -13183.338 -13326.659 -13326.659 277.26356 277.26356 66764.159 66764.159 45.084627 45.084627 Loop time of 30.7562 on 1 procs for 1000 steps with 4000 atoms Performance: 2.809 ns/day, 8.543 hours/ns, 32.514 timesteps/s 46.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.299 | 30.299 | 30.299 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10311 | 0.10311 | 0.10311 | 0.0 | 0.34 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.31256 | 0.31256 | 0.31256 | 0.0 | 1.02 Other | | 0.0416 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 590160 ave 590160 max 590160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 590160 Ave neighs/atom = 147.54 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.39002191717, Press = -0.0102581376869245 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -13183.338 -13183.338 -13326.659 -13326.659 277.26356 277.26356 66764.159 66764.159 45.084627 45.084627 55000 -13191.781 -13191.781 -13329.812 -13329.812 267.03043 267.03043 66629.619 66629.619 1288.5118 1288.5118 Loop time of 31.9919 on 1 procs for 1000 steps with 4000 atoms Performance: 2.701 ns/day, 8.887 hours/ns, 31.258 timesteps/s 44.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.306 | 31.306 | 31.306 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17311 | 0.17311 | 0.17311 | 0.0 | 0.54 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.4711 | 0.4711 | 0.4711 | 0.0 | 1.47 Other | | 0.04141 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 590060 ave 590060 max 590060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 590060 Ave neighs/atom = 147.515 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.37399834888, Press = 0.31531989672704 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -13191.781 -13191.781 -13329.812 -13329.812 267.03043 267.03043 66629.619 66629.619 1288.5118 1288.5118 56000 -13186.166 -13186.166 -13328.55 -13328.55 275.45182 275.45182 66697.816 66697.816 606.1913 606.1913 Loop time of 31.7712 on 1 procs for 1000 steps with 4000 atoms Performance: 2.719 ns/day, 8.825 hours/ns, 31.475 timesteps/s 44.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.17 | 31.17 | 31.17 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096391 | 0.096391 | 0.096391 | 0.0 | 0.30 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.00 Modify | 0.44244 | 0.44244 | 0.44244 | 0.0 | 1.39 Other | | 0.06193 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 591594 ave 591594 max 591594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 591594 Ave neighs/atom = 147.899 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.332169976832, Press = 0.327844325507784 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -13186.166 -13186.166 -13328.55 -13328.55 275.45182 275.45182 66697.816 66697.816 606.1913 606.1913 57000 -13188.768 -13188.768 -13326.867 -13326.867 267.16232 267.16232 66682.74 66682.74 959.3685 959.3685 Loop time of 29.7746 on 1 procs for 1000 steps with 4000 atoms Performance: 2.902 ns/day, 8.271 hours/ns, 33.586 timesteps/s 47.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.337 | 29.337 | 29.337 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13417 | 0.13417 | 0.13417 | 0.0 | 0.45 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.27375 | 0.27375 | 0.27375 | 0.0 | 0.92 Other | | 0.02989 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 591024 ave 591024 max 591024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 591024 Ave neighs/atom = 147.756 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.323541034328, Press = 0.217331379252717 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -13188.768 -13188.768 -13326.867 -13326.867 267.16232 267.16232 66682.74 66682.74 959.3685 959.3685 58000 -13183.71 -13183.71 -13329.205 -13329.205 281.47044 281.47044 66752.488 66752.488 65.705227 65.705227 Loop time of 29.0701 on 1 procs for 1000 steps with 4000 atoms Performance: 2.972 ns/day, 8.075 hours/ns, 34.400 timesteps/s 49.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.539 | 28.539 | 28.539 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14394 | 0.14394 | 0.14394 | 0.0 | 0.50 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.33496 | 0.33496 | 0.33496 | 0.0 | 1.15 Other | | 0.05176 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 591320 ave 591320 max 591320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 591320 Ave neighs/atom = 147.83 Neighbor list builds = 0 Dangerous builds = 0 if "${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 66765.1452243588 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0