# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 4.025435209274292*${_u_distance} variable latticeconst_converted equal 4.025435209274292*1 lattice fcc ${latticeconst_converted} lattice fcc 4.02543520927429 Lattice spacing in x,y,z = 4.0254352 4.0254352 4.0254352 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (40.254352 40.254352 40.254352) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.001 seconds variable mass_converted equal 26.981538*${_u_mass} variable mass_converted equal 26.981538*1 kim_interactions Al #=== BEGIN kim_interactions ================================== variable kim_periodic equal 1 pair_style adp pair_coeff * * /tmp/kim-shared-library-parameter-file-directory-XXXXXXfaP54F/Si_Au_Al.adp.txt Al #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 26.981538 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 65228.6698989212 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 65228.6698989212/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 65228.6698989212/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 65228.6698989212/(1*1*${_u_distance}) variable V0_metal equal 65228.6698989212/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 65228.6698989212*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 65228.6698989212 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 313.15*${_u_temperature} variable temp_converted equal 313.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 313.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "313.15 - 0.2" variable T_up equal "313.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.1961461 ghost atom cutoff = 8.1961461 binsize = 4.0980731, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair adp, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13362.151 -13362.151 -13524.021 -13524.021 313.15 313.15 65228.67 65228.67 2650.6286 2650.6286 1000 -13176.959 -13176.959 -13350.019 -13350.019 334.79637 334.79637 67155.938 67155.938 -1642.983 -1642.983 Loop time of 47.063 on 1 procs for 1000 steps with 4000 atoms Performance: 1.836 ns/day, 13.073 hours/ns, 21.248 timesteps/s 37.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.27 | 46.27 | 46.27 | 0.0 | 98.31 Neigh | 0.038359 | 0.038359 | 0.038359 | 0.0 | 0.08 Comm | 0.11335 | 0.11335 | 0.11335 | 0.0 | 0.24 Output | 4.91e-05 | 4.91e-05 | 4.91e-05 | 0.0 | 0.00 Modify | 0.58597 | 0.58597 | 0.58597 | 0.0 | 1.25 Other | | 0.05563 | | | 0.12 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7580.00 ave 7580 max 7580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 276219.0 ave 276219 max 276219 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276219 Ave neighs/atom = 69.054750 Neighbor list builds = 1 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13176.959 -13176.959 -13350.019 -13350.019 334.79637 334.79637 67155.938 67155.938 -1642.983 -1642.983 2000 -13197.02 -13197.02 -13353.096 -13353.096 301.94032 301.94032 66908.88 66908.88 439.7493 439.7493 Loop time of 47.2736 on 1 procs for 1000 steps with 4000 atoms Performance: 1.828 ns/day, 13.132 hours/ns, 21.153 timesteps/s 37.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.623 | 46.623 | 46.623 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19453 | 0.19453 | 0.19453 | 0.0 | 0.41 Output | 5.89e-05 | 5.89e-05 | 5.89e-05 | 0.0 | 0.00 Modify | 0.42665 | 0.42665 | 0.42665 | 0.0 | 0.90 Other | | 0.02892 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7577.00 ave 7577 max 7577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 276186.0 ave 276186 max 276186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276186 Ave neighs/atom = 69.046500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13197.02 -13197.02 -13353.096 -13353.096 301.94032 301.94032 66908.88 66908.88 439.7493 439.7493 3000 -13185.844 -13185.844 -13350.558 -13350.558 318.64945 318.64945 66980.519 66980.519 71.958634 71.958634 Loop time of 44.7931 on 1 procs for 1000 steps with 4000 atoms Performance: 1.929 ns/day, 12.443 hours/ns, 22.325 timesteps/s 39.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.02 | 44.02 | 44.02 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10974 | 0.10974 | 0.10974 | 0.0 | 0.24 Output | 4.14e-05 | 4.14e-05 | 4.14e-05 | 0.0 | 0.00 Modify | 0.54603 | 0.54603 | 0.54603 | 0.0 | 1.22 Other | | 0.1174 | | | 0.26 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7615.00 ave 7615 max 7615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 276547.0 ave 276547 max 276547 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276547 Ave neighs/atom = 69.136750 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13185.844 -13185.844 -13350.558 -13350.558 318.64945 318.64945 66980.519 66980.519 71.958634 71.958634 4000 -13192.878 -13192.878 -13351.337 -13351.337 306.54999 306.54999 66976.624 66976.624 -82.066864 -82.066864 Loop time of 47.1597 on 1 procs for 1000 steps with 4000 atoms Performance: 1.832 ns/day, 13.100 hours/ns, 21.205 timesteps/s 37.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.666 | 46.666 | 46.666 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1251 | 0.1251 | 0.1251 | 0.0 | 0.27 Output | 5.26e-05 | 5.26e-05 | 5.26e-05 | 0.0 | 0.00 Modify | 0.34237 | 0.34237 | 0.34237 | 0.0 | 0.73 Other | | 0.0257 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7634.00 ave 7634 max 7634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 276410.0 ave 276410 max 276410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276410 Ave neighs/atom = 69.102500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13192.878 -13192.878 -13351.337 -13351.337 306.54999 306.54999 66976.624 66976.624 -82.066864 -82.066864 5000 -13188.503 -13188.503 -13350.606 -13350.606 313.59943 313.59943 66953.223 66953.223 316.70607 316.70607 Loop time of 46.7618 on 1 procs for 1000 steps with 4000 atoms Performance: 1.848 ns/day, 12.989 hours/ns, 21.385 timesteps/s 37.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.21 | 46.21 | 46.21 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11905 | 0.11905 | 0.11905 | 0.0 | 0.25 Output | 7.92e-05 | 7.92e-05 | 7.92e-05 | 0.0 | 0.00 Modify | 0.39782 | 0.39782 | 0.39782 | 0.0 | 0.85 Other | | 0.035 | | | 0.07 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7584.00 ave 7584 max 7584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 276364.0 ave 276364 max 276364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276364 Ave neighs/atom = 69.091000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 316.34002508165, Press = -82.0869383203383 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13188.503 -13188.503 -13350.606 -13350.606 313.59943 313.59943 66953.223 66953.223 316.70607 316.70607 6000 -13191.035 -13191.035 -13353.034 -13353.034 313.39772 313.39772 67007.436 67007.436 -557.3428 -557.3428 Loop time of 36.9661 on 1 procs for 1000 steps with 4000 atoms Performance: 2.337 ns/day, 10.268 hours/ns, 27.052 timesteps/s 48.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.534 | 36.534 | 36.534 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072331 | 0.072331 | 0.072331 | 0.0 | 0.20 Output | 3.78e-05 | 3.78e-05 | 3.78e-05 | 0.0 | 0.00 Modify | 0.32739 | 0.32739 | 0.32739 | 0.0 | 0.89 Other | | 0.03202 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7621.00 ave 7621 max 7621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 276412.0 ave 276412 max 276412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276412 Ave neighs/atom = 69.103000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.070636801182, Press = 1.08080536446546 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13191.035 -13191.035 -13353.034 -13353.034 313.39772 313.39772 67007.436 67007.436 -557.3428 -557.3428 7000 -13187.9 -13187.9 -13352.971 -13352.971 319.34188 319.34188 66932.303 66932.303 410.94056 410.94056 Loop time of 29.4752 on 1 procs for 1000 steps with 4000 atoms Performance: 2.931 ns/day, 8.188 hours/ns, 33.927 timesteps/s 59.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.02 | 29.02 | 29.02 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11136 | 0.11136 | 0.11136 | 0.0 | 0.38 Output | 3.83e-05 | 3.83e-05 | 3.83e-05 | 0.0 | 0.00 Modify | 0.3023 | 0.3023 | 0.3023 | 0.0 | 1.03 Other | | 0.04174 | | | 0.14 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7608.00 ave 7608 max 7608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 276363.0 ave 276363 max 276363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276363 Ave neighs/atom = 69.090750 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.219640896285, Press = -5.52832612229628 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13187.9 -13187.9 -13352.971 -13352.971 319.34188 319.34188 66932.303 66932.303 410.94056 410.94056 8000 -13191.559 -13191.559 -13352.835 -13352.835 311.99905 311.99905 67045.331 67045.331 -856.93898 -856.93898 Loop time of 29.2633 on 1 procs for 1000 steps with 4000 atoms Performance: 2.953 ns/day, 8.129 hours/ns, 34.172 timesteps/s 61.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.784 | 28.784 | 28.784 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093992 | 0.093992 | 0.093992 | 0.0 | 0.32 Output | 2.59e-05 | 2.59e-05 | 2.59e-05 | 0.0 | 0.00 Modify | 0.36135 | 0.36135 | 0.36135 | 0.0 | 1.23 Other | | 0.02372 | | | 0.08 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7627.00 ave 7627 max 7627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 276478.0 ave 276478 max 276478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276478 Ave neighs/atom = 69.119500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.98598809846, Press = 12.5332893751843 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13191.559 -13191.559 -13352.835 -13352.835 311.99905 311.99905 67045.331 67045.331 -856.93898 -856.93898 9000 -13189.508 -13189.508 -13353.242 -13353.242 316.75449 316.75449 66876.95 66876.95 927.43457 927.43457 Loop time of 26.5635 on 1 procs for 1000 steps with 4000 atoms Performance: 3.253 ns/day, 7.379 hours/ns, 37.646 timesteps/s 66.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.263 | 26.263 | 26.263 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071959 | 0.071959 | 0.071959 | 0.0 | 0.27 Output | 3.67e-05 | 3.67e-05 | 3.67e-05 | 0.0 | 0.00 Modify | 0.19793 | 0.19793 | 0.19793 | 0.0 | 0.75 Other | | 0.03092 | | | 0.12 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7563.00 ave 7563 max 7563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 276317.0 ave 276317 max 276317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276317 Ave neighs/atom = 69.079250 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.266145316205, Press = -8.51891706846081 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13189.508 -13189.508 -13353.242 -13353.242 316.75449 316.75449 66876.95 66876.95 927.43457 927.43457 10000 -13194.81 -13194.81 -13355.93 -13355.93 311.69864 311.69864 66977.426 66977.426 -414.90156 -414.90156 Loop time of 26.4466 on 1 procs for 1000 steps with 4000 atoms Performance: 3.267 ns/day, 7.346 hours/ns, 37.812 timesteps/s 67.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.058 | 26.058 | 26.058 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11357 | 0.11357 | 0.11357 | 0.0 | 0.43 Output | 3.72e-05 | 3.72e-05 | 3.72e-05 | 0.0 | 0.00 Modify | 0.2522 | 0.2522 | 0.2522 | 0.0 | 0.95 Other | | 0.02243 | | | 0.08 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7649.00 ave 7649 max 7649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 276529.0 ave 276529 max 276529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276529 Ave neighs/atom = 69.132250 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.438362514129, Press = 4.84450087725984 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13194.81 -13194.81 -13355.93 -13355.93 311.69864 311.69864 66977.426 66977.426 -414.90156 -414.90156 11000 -13191.087 -13191.087 -13353.034 -13353.034 313.29777 313.29777 66931.477 66931.477 293.20411 293.20411 Loop time of 24.7193 on 1 procs for 1000 steps with 4000 atoms Performance: 3.495 ns/day, 6.866 hours/ns, 40.454 timesteps/s 71.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.351 | 24.351 | 24.351 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091855 | 0.091855 | 0.091855 | 0.0 | 0.37 Output | 3.33e-05 | 3.33e-05 | 3.33e-05 | 0.0 | 0.00 Modify | 0.2341 | 0.2341 | 0.2341 | 0.0 | 0.95 Other | | 0.04191 | | | 0.17 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7563.00 ave 7563 max 7563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 276324.0 ave 276324 max 276324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276324 Ave neighs/atom = 69.081000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.355600791545, Press = -3.39265319153455 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13191.087 -13191.087 -13353.034 -13353.034 313.29777 313.29777 66931.477 66931.477 293.20411 293.20411 12000 -13189.475 -13189.475 -13349.472 -13349.472 309.52483 309.52483 67030.122 67030.122 -476.679 -476.679 Loop time of 27.3049 on 1 procs for 1000 steps with 4000 atoms Performance: 3.164 ns/day, 7.585 hours/ns, 36.623 timesteps/s 64.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.995 | 26.995 | 26.995 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074308 | 0.074308 | 0.074308 | 0.0 | 0.27 Output | 3.74e-05 | 3.74e-05 | 3.74e-05 | 0.0 | 0.00 Modify | 0.21379 | 0.21379 | 0.21379 | 0.0 | 0.78 Other | | 0.02177 | | | 0.08 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7658.00 ave 7658 max 7658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 276460.0 ave 276460 max 276460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276460 Ave neighs/atom = 69.115000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.490360648299, Press = 1.63538885660172 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13189.475 -13189.475 -13349.472 -13349.472 309.52483 309.52483 67030.122 67030.122 -476.679 -476.679 13000 -13189.715 -13189.715 -13353.217 -13353.217 316.30397 316.30397 66900.3 66900.3 654.46442 654.46442 Loop time of 30.9872 on 1 procs for 1000 steps with 4000 atoms Performance: 2.788 ns/day, 8.608 hours/ns, 32.271 timesteps/s 56.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.498 | 30.498 | 30.498 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1255 | 0.1255 | 0.1255 | 0.0 | 0.41 Output | 4.17e-05 | 4.17e-05 | 4.17e-05 | 0.0 | 0.00 Modify | 0.32135 | 0.32135 | 0.32135 | 0.0 | 1.04 Other | | 0.04231 | | | 0.14 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7549.00 ave 7549 max 7549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 276271.0 ave 276271 max 276271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276271 Ave neighs/atom = 69.067750 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.391327462387, Press = -1.56061690529601 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13189.715 -13189.715 -13353.217 -13353.217 316.30397 316.30397 66900.3 66900.3 654.46442 654.46442 14000 -13184.133 -13184.133 -13349.177 -13349.177 319.28876 319.28876 67079.702 67079.702 -888.87209 -888.87209 Loop time of 28.6299 on 1 procs for 1000 steps with 4000 atoms Performance: 3.018 ns/day, 7.953 hours/ns, 34.929 timesteps/s 62.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.292 | 28.292 | 28.292 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080922 | 0.080922 | 0.080922 | 0.0 | 0.28 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.21492 | 0.21492 | 0.21492 | 0.0 | 0.75 Other | | 0.04209 | | | 0.15 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7662.00 ave 7662 max 7662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 276473.0 ave 276473 max 276473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276473 Ave neighs/atom = 69.118250 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.579637458097, Press = 1.21099090788133 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13184.133 -13184.133 -13349.177 -13349.177 319.28876 319.28876 67079.702 67079.702 -888.87209 -888.87209 15000 -13190.553 -13190.553 -13353.515 -13353.515 315.26131 315.26131 66887.919 66887.919 753.33984 753.33984 Loop time of 30.1111 on 1 procs for 1000 steps with 4000 atoms Performance: 2.869 ns/day, 8.364 hours/ns, 33.210 timesteps/s 59.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.656 | 29.656 | 29.656 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074559 | 0.074559 | 0.074559 | 0.0 | 0.25 Output | 3.81e-05 | 3.81e-05 | 3.81e-05 | 0.0 | 0.00 Modify | 0.33558 | 0.33558 | 0.33558 | 0.0 | 1.11 Other | | 0.04497 | | | 0.15 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7558.00 ave 7558 max 7558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 276240.0 ave 276240 max 276240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276240 Ave neighs/atom = 69.060000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.636661309072, Press = -1.17867655506068 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13190.553 -13190.553 -13353.515 -13353.515 315.26131 315.26131 66887.919 66887.919 753.33984 753.33984 16000 -13187.224 -13187.224 -13353.731 -13353.731 322.11831 322.11831 67092.774 67092.774 -1461.2735 -1461.2735 Loop time of 26.7913 on 1 procs for 1000 steps with 4000 atoms Performance: 3.225 ns/day, 7.442 hours/ns, 37.325 timesteps/s 66.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.344 | 26.344 | 26.344 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11158 | 0.11158 | 0.11158 | 0.0 | 0.42 Output | 3.87e-05 | 3.87e-05 | 3.87e-05 | 0.0 | 0.00 Modify | 0.28827 | 0.28827 | 0.28827 | 0.0 | 1.08 Other | | 0.04785 | | | 0.18 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7585.00 ave 7585 max 7585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 276523.0 ave 276523 max 276523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276523 Ave neighs/atom = 69.130750 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.786619962129, Press = 0.248086169878996 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13187.224 -13187.224 -13353.731 -13353.731 322.11831 322.11831 67092.774 67092.774 -1461.2735 -1461.2735 17000 -13191.189 -13191.189 -13354.962 -13354.962 316.8308 316.8308 66926.713 66926.713 228.61079 228.61079 Loop time of 26.651 on 1 procs for 1000 steps with 4000 atoms Performance: 3.242 ns/day, 7.403 hours/ns, 37.522 timesteps/s 67.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.279 | 26.279 | 26.279 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052559 | 0.052559 | 0.052559 | 0.0 | 0.20 Output | 3.72e-05 | 3.72e-05 | 3.72e-05 | 0.0 | 0.00 Modify | 0.27747 | 0.27747 | 0.27747 | 0.0 | 1.04 Other | | 0.04179 | | | 0.16 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7538.00 ave 7538 max 7538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 276222.0 ave 276222 max 276222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276222 Ave neighs/atom = 69.055500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.750426010778, Press = -0.361086759824876 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13191.189 -13191.189 -13354.962 -13354.962 316.8308 316.8308 66926.713 66926.713 228.61079 228.61079 18000 -13180.671 -13180.671 -13347.88 -13347.88 323.47724 323.47724 67039.916 67039.916 -336.52047 -336.52047 Loop time of 26.9783 on 1 procs for 1000 steps with 4000 atoms Performance: 3.203 ns/day, 7.494 hours/ns, 37.067 timesteps/s 66.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.583 | 26.583 | 26.583 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093245 | 0.093245 | 0.093245 | 0.0 | 0.35 Output | 3.52e-05 | 3.52e-05 | 3.52e-05 | 0.0 | 0.00 Modify | 0.2793 | 0.2793 | 0.2793 | 0.0 | 1.04 Other | | 0.02237 | | | 0.08 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7663.00 ave 7663 max 7663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 276414.0 ave 276414 max 276414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276414 Ave neighs/atom = 69.103500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.815745170555, Press = -0.464510751520177 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13180.671 -13180.671 -13347.88 -13347.88 323.47724 323.47724 67039.916 67039.916 -336.52047 -336.52047 19000 -13191.588 -13191.588 -13352.347 -13352.347 311.00006 311.00006 66922.089 66922.089 400.48108 400.48108 Loop time of 31.5684 on 1 procs for 1000 steps with 4000 atoms Performance: 2.737 ns/day, 8.769 hours/ns, 31.677 timesteps/s 56.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.162 | 31.162 | 31.162 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10727 | 0.10727 | 0.10727 | 0.0 | 0.34 Output | 3.68e-05 | 3.68e-05 | 3.68e-05 | 0.0 | 0.00 Modify | 0.27777 | 0.27777 | 0.27777 | 0.0 | 0.88 Other | | 0.02158 | | | 0.07 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7564.00 ave 7564 max 7564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 276317.0 ave 276317 max 276317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276317 Ave neighs/atom = 69.079250 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.857354099619, Press = -0.635501911606468 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13191.588 -13191.588 -13352.347 -13352.347 311.00006 311.00006 66922.089 66922.089 400.48108 400.48108 20000 -13188.651 -13188.651 -13350.313 -13350.313 312.74503 312.74503 67044.753 67044.753 -651.43295 -651.43295 Loop time of 29.5012 on 1 procs for 1000 steps with 4000 atoms Performance: 2.929 ns/day, 8.195 hours/ns, 33.897 timesteps/s 60.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.179 | 29.179 | 29.179 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07274 | 0.07274 | 0.07274 | 0.0 | 0.25 Output | 3.68e-05 | 3.68e-05 | 3.68e-05 | 0.0 | 0.00 Modify | 0.22746 | 0.22746 | 0.22746 | 0.0 | 0.77 Other | | 0.02219 | | | 0.08 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7667.00 ave 7667 max 7667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 276510.0 ave 276510 max 276510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276510 Ave neighs/atom = 69.127500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.874951260833, Press = 1.49216078926681 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13188.651 -13188.651 -13350.313 -13350.313 312.74503 312.74503 67044.753 67044.753 -651.43295 -651.43295 21000 -13193.624 -13193.624 -13353.928 -13353.928 310.12044 310.12044 66837.701 66837.701 1209.352 1209.352 Loop time of 25.8026 on 1 procs for 1000 steps with 4000 atoms Performance: 3.348 ns/day, 7.167 hours/ns, 38.756 timesteps/s 68.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.424 | 25.424 | 25.424 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053968 | 0.053968 | 0.053968 | 0.0 | 0.21 Output | 3.45e-05 | 3.45e-05 | 3.45e-05 | 0.0 | 0.00 Modify | 0.27226 | 0.27226 | 0.27226 | 0.0 | 1.06 Other | | 0.05203 | | | 0.20 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7563.00 ave 7563 max 7563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 276264.0 ave 276264 max 276264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276264 Ave neighs/atom = 69.066000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.859533753299, Press = -1.68056876826588 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13193.624 -13193.624 -13353.928 -13353.928 310.12044 310.12044 66837.701 66837.701 1209.352 1209.352 22000 -13189.686 -13189.686 -13351.566 -13351.566 313.16769 313.16769 67004.521 67004.521 -309.22611 -309.22611 Loop time of 24.0709 on 1 procs for 1000 steps with 4000 atoms Performance: 3.589 ns/day, 6.686 hours/ns, 41.544 timesteps/s 73.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.762 | 23.762 | 23.762 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062076 | 0.062076 | 0.062076 | 0.0 | 0.26 Output | 3.68e-05 | 3.68e-05 | 3.68e-05 | 0.0 | 0.00 Modify | 0.20553 | 0.20553 | 0.20553 | 0.0 | 0.85 Other | | 0.04161 | | | 0.17 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7676.00 ave 7676 max 7676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 276657.0 ave 276657 max 276657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276657 Ave neighs/atom = 69.164250 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.78972948415, Press = 1.0954251610867 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13189.686 -13189.686 -13351.566 -13351.566 313.16769 313.16769 67004.521 67004.521 -309.22611 -309.22611 23000 -13189.563 -13189.563 -13351.567 -13351.567 313.40728 313.40728 66913.07 66913.07 603.63948 603.63948 Loop time of 22.2669 on 1 procs for 1000 steps with 4000 atoms Performance: 3.880 ns/day, 6.185 hours/ns, 44.910 timesteps/s 78.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.942 | 21.942 | 21.942 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085973 | 0.085973 | 0.085973 | 0.0 | 0.39 Output | 4.02e-05 | 4.02e-05 | 4.02e-05 | 0.0 | 0.00 Modify | 0.21683 | 0.21683 | 0.21683 | 0.0 | 0.97 Other | | 0.02207 | | | 0.10 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7594.00 ave 7594 max 7594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 276372.0 ave 276372 max 276372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276372 Ave neighs/atom = 69.093000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.726734687995, Press = -0.751830207923792 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13189.563 -13189.563 -13351.567 -13351.567 313.40728 313.40728 66913.07 66913.07 603.63948 603.63948 24000 -13191.474 -13191.474 -13350.898 -13350.898 308.4171 308.4171 66988.94 66988.94 -174.0716 -174.0716 Loop time of 22.0003 on 1 procs for 1000 steps with 4000 atoms Performance: 3.927 ns/day, 6.111 hours/ns, 45.454 timesteps/s 80.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.707 | 21.707 | 21.707 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051563 | 0.051563 | 0.051563 | 0.0 | 0.23 Output | 3.41e-05 | 3.41e-05 | 3.41e-05 | 0.0 | 0.00 Modify | 0.2197 | 0.2197 | 0.2197 | 0.0 | 1.00 Other | | 0.02238 | | | 0.10 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7620.00 ave 7620 max 7620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 276458.0 ave 276458 max 276458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276458 Ave neighs/atom = 69.114500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.697047612628, Press = 0.582426960833677 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13191.474 -13191.474 -13350.898 -13350.898 308.4171 308.4171 66988.94 66988.94 -174.0716 -174.0716 25000 -13189.523 -13189.523 -13351.911 -13351.911 314.15151 314.15151 66950.759 66950.759 186.88903 186.88903 Loop time of 23.8366 on 1 procs for 1000 steps with 4000 atoms Performance: 3.625 ns/day, 6.621 hours/ns, 41.952 timesteps/s 73.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.491 | 23.491 | 23.491 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052362 | 0.052362 | 0.052362 | 0.0 | 0.22 Output | 3.72e-05 | 3.72e-05 | 3.72e-05 | 0.0 | 0.00 Modify | 0.24352 | 0.24352 | 0.24352 | 0.0 | 1.02 Other | | 0.0493 | | | 0.21 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7539.00 ave 7539 max 7539 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 276338.0 ave 276338 max 276338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276338 Ave neighs/atom = 69.084500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.728798134213, Press = -0.535553832658786 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13189.523 -13189.523 -13351.911 -13351.911 314.15151 314.15151 66950.759 66950.759 186.88903 186.88903 26000 -13191.785 -13191.785 -13355.772 -13355.772 317.24317 317.24317 66967.776 66967.776 -284.07637 -284.07637 Loop time of 23.231 on 1 procs for 1000 steps with 4000 atoms Performance: 3.719 ns/day, 6.453 hours/ns, 43.046 timesteps/s 76.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.9 | 22.9 | 22.9 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056677 | 0.056677 | 0.056677 | 0.0 | 0.24 Output | 3.99e-05 | 3.99e-05 | 3.99e-05 | 0.0 | 0.00 Modify | 0.23616 | 0.23616 | 0.23616 | 0.0 | 1.02 Other | | 0.03822 | | | 0.16 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7540.00 ave 7540 max 7540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 276418.0 ave 276418 max 276418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276418 Ave neighs/atom = 69.104500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.796300740958, Press = -0.541829400685511 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13191.785 -13191.785 -13355.772 -13355.772 317.24317 317.24317 66967.776 66967.776 -284.07637 -284.07637 27000 -13187.013 -13187.013 -13350.683 -13350.683 316.63125 316.63125 66985.546 66985.546 -56.0167 -56.0167 Loop time of 21.9963 on 1 procs for 1000 steps with 4000 atoms Performance: 3.928 ns/day, 6.110 hours/ns, 45.462 timesteps/s 81.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.729 | 21.729 | 21.729 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061892 | 0.061892 | 0.061892 | 0.0 | 0.28 Output | 3.9e-05 | 3.9e-05 | 3.9e-05 | 0.0 | 0.00 Modify | 0.18369 | 0.18369 | 0.18369 | 0.0 | 0.84 Other | | 0.02169 | | | 0.10 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7586.00 ave 7586 max 7586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 276428.0 ave 276428 max 276428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276428 Ave neighs/atom = 69.107000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.785598876842, Press = 1.15614392082657 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13187.013 -13187.013 -13350.683 -13350.683 316.63125 316.63125 66985.546 66985.546 -56.0167 -56.0167 28000 -13191.762 -13191.762 -13351.083 -13351.083 308.21724 308.21724 66949.812 66949.812 272.40222 272.40222 Loop time of 21.9447 on 1 procs for 1000 steps with 4000 atoms Performance: 3.937 ns/day, 6.096 hours/ns, 45.569 timesteps/s 81.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.641 | 21.641 | 21.641 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055194 | 0.055194 | 0.055194 | 0.0 | 0.25 Output | 3.2e-05 | 3.2e-05 | 3.2e-05 | 0.0 | 0.00 Modify | 0.22642 | 0.22642 | 0.22642 | 0.0 | 1.03 Other | | 0.0217 | | | 0.10 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7658.00 ave 7658 max 7658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 276366.0 ave 276366 max 276366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276366 Ave neighs/atom = 69.091500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.830429702189, Press = -1.36262986380488 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13191.762 -13191.762 -13351.083 -13351.083 308.21724 308.21724 66949.812 66949.812 272.40222 272.40222 29000 -13186.512 -13186.512 -13349.348 -13349.348 315.01771 315.01771 67011.149 67011.149 -168.79142 -168.79142 Loop time of 21.8165 on 1 procs for 1000 steps with 4000 atoms Performance: 3.960 ns/day, 6.060 hours/ns, 45.837 timesteps/s 81.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.538 | 21.538 | 21.538 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051424 | 0.051424 | 0.051424 | 0.0 | 0.24 Output | 3.79e-05 | 3.79e-05 | 3.79e-05 | 0.0 | 0.00 Modify | 0.2051 | 0.2051 | 0.2051 | 0.0 | 0.94 Other | | 0.02203 | | | 0.10 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7588.00 ave 7588 max 7588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 276490.0 ave 276490 max 276490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276490 Ave neighs/atom = 69.122500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.844541370393, Press = 0.735998996489902 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13186.512 -13186.512 -13349.348 -13349.348 315.01771 315.01771 67011.149 67011.149 -168.79142 -168.79142 30000 -13183.582 -13183.582 -13349.033 -13349.033 320.07504 320.07504 66982.767 66982.767 152.46829 152.46829 Loop time of 19.969 on 1 procs for 1000 steps with 4000 atoms Performance: 4.327 ns/day, 5.547 hours/ns, 50.078 timesteps/s 89.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.715 | 19.715 | 19.715 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052133 | 0.052133 | 0.052133 | 0.0 | 0.26 Output | 3.71e-05 | 3.71e-05 | 3.71e-05 | 0.0 | 0.00 Modify | 0.18019 | 0.18019 | 0.18019 | 0.0 | 0.90 Other | | 0.02188 | | | 0.11 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7651.00 ave 7651 max 7651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 276353.0 ave 276353 max 276353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276353 Ave neighs/atom = 69.088250 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.830802445124, Press = -2.17231272685052 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13183.582 -13183.582 -13349.033 -13349.033 320.07504 320.07504 66982.767 66982.767 152.46829 152.46829 31000 -13190.818 -13190.818 -13353.175 -13353.175 314.09189 314.09189 67006.259 67006.259 -489.79214 -489.79214 Loop time of 22.1629 on 1 procs for 1000 steps with 4000 atoms Performance: 3.898 ns/day, 6.156 hours/ns, 45.121 timesteps/s 79.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.874 | 21.874 | 21.874 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052025 | 0.052025 | 0.052025 | 0.0 | 0.23 Output | 3.71e-05 | 3.71e-05 | 3.71e-05 | 0.0 | 0.00 Modify | 0.21477 | 0.21477 | 0.21477 | 0.0 | 0.97 Other | | 0.02245 | | | 0.10 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7511.00 ave 7511 max 7511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 276384.0 ave 276384 max 276384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276384 Ave neighs/atom = 69.096000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.88037762045, Press = 1.94218308182641 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13190.818 -13190.818 -13353.175 -13353.175 314.09189 314.09189 67006.259 67006.259 -489.79214 -489.79214 32000 -13190.436 -13190.436 -13349.057 -13349.057 306.86355 306.86355 66942.574 66942.574 515.74976 515.74976 Loop time of 21.8901 on 1 procs for 1000 steps with 4000 atoms Performance: 3.947 ns/day, 6.081 hours/ns, 45.683 timesteps/s 79.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.567 | 21.567 | 21.567 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074007 | 0.074007 | 0.074007 | 0.0 | 0.34 Output | 3.54e-05 | 3.54e-05 | 3.54e-05 | 0.0 | 0.00 Modify | 0.21333 | 0.21333 | 0.21333 | 0.0 | 0.97 Other | | 0.03562 | | | 0.16 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7605.00 ave 7605 max 7605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 276381.0 ave 276381 max 276381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276381 Ave neighs/atom = 69.095250 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.809927925787, Press = -0.354080007130802 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13190.436 -13190.436 -13349.057 -13349.057 306.86355 306.86355 66942.574 66942.574 515.74976 515.74976 33000 -13193.374 -13193.374 -13352.214 -13352.214 307.28675 307.28675 66968.476 66968.476 -36.802496 -36.802496 Loop time of 19.1691 on 1 procs for 1000 steps with 4000 atoms Performance: 4.507 ns/day, 5.325 hours/ns, 52.167 timesteps/s 92.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.901 | 18.901 | 18.901 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050954 | 0.050954 | 0.050954 | 0.0 | 0.27 Output | 3.39e-05 | 3.39e-05 | 3.39e-05 | 0.0 | 0.00 Modify | 0.19576 | 0.19576 | 0.19576 | 0.0 | 1.02 Other | | 0.02154 | | | 0.11 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7594.00 ave 7594 max 7594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 276426.0 ave 276426 max 276426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276426 Ave neighs/atom = 69.106500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.767245305321, Press = -0.157859027259676 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13193.374 -13193.374 -13352.214 -13352.214 307.28675 307.28675 66968.476 66968.476 -36.802496 -36.802496 34000 -13191.259 -13191.259 -13353.066 -13353.066 313.02709 313.02709 66916.895 66916.895 499.11164 499.11164 Loop time of 19.3443 on 1 procs for 1000 steps with 4000 atoms Performance: 4.466 ns/day, 5.373 hours/ns, 51.695 timesteps/s 90.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.028 | 19.028 | 19.028 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071855 | 0.071855 | 0.071855 | 0.0 | 0.37 Output | 3.89e-05 | 3.89e-05 | 3.89e-05 | 0.0 | 0.00 Modify | 0.22254 | 0.22254 | 0.22254 | 0.0 | 1.15 Other | | 0.02158 | | | 0.11 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7624.00 ave 7624 max 7624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 276325.0 ave 276325 max 276325 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276325 Ave neighs/atom = 69.081250 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.660496647572, Press = -0.718054741338132 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13191.259 -13191.259 -13353.066 -13353.066 313.02709 313.02709 66916.895 66916.895 499.11164 499.11164 35000 -13189.457 -13189.457 -13350.559 -13350.559 311.66316 311.66316 67059.959 67059.959 -889.62587 -889.62587 Loop time of 19.458 on 1 procs for 1000 steps with 4000 atoms Performance: 4.440 ns/day, 5.405 hours/ns, 51.393 timesteps/s 90.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.205 | 19.205 | 19.205 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051498 | 0.051498 | 0.051498 | 0.0 | 0.26 Output | 3.76e-05 | 3.76e-05 | 3.76e-05 | 0.0 | 0.00 Modify | 0.17934 | 0.17934 | 0.17934 | 0.0 | 0.92 Other | | 0.02184 | | | 0.11 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7617.00 ave 7617 max 7617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 276427.0 ave 276427 max 276427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276427 Ave neighs/atom = 69.106750 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.612151015386, Press = 1.109676483095 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13189.457 -13189.457 -13350.559 -13350.559 311.66316 311.66316 67059.959 67059.959 -889.62587 -889.62587 36000 -13190.444 -13190.444 -13352.007 -13352.007 312.55474 312.55474 66866.202 66866.202 1098.0554 1098.0554 Loop time of 18.1634 on 1 procs for 1000 steps with 4000 atoms Performance: 4.757 ns/day, 5.045 hours/ns, 55.056 timesteps/s 95.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.914 | 17.914 | 17.914 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051718 | 0.051718 | 0.051718 | 0.0 | 0.28 Output | 3.68e-05 | 3.68e-05 | 3.68e-05 | 0.0 | 0.00 Modify | 0.17569 | 0.17569 | 0.17569 | 0.0 | 0.97 Other | | 0.02167 | | | 0.12 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7582.00 ave 7582 max 7582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 276227.0 ave 276227 max 276227 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276227 Ave neighs/atom = 69.056750 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.554674811258, Press = -0.811122881588561 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -13190.444 -13190.444 -13352.007 -13352.007 312.55474 312.55474 66866.202 66866.202 1098.0554 1098.0554 37000 -13188.51 -13188.51 -13351.542 -13351.542 315.39699 315.39699 67021.785 67021.785 -483.22019 -483.22019 Loop time of 17.9295 on 1 procs for 1000 steps with 4000 atoms Performance: 4.819 ns/day, 4.980 hours/ns, 55.774 timesteps/s 97.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.673 | 17.673 | 17.673 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058136 | 0.058136 | 0.058136 | 0.0 | 0.32 Output | 4.36e-05 | 4.36e-05 | 4.36e-05 | 0.0 | 0.00 Modify | 0.17691 | 0.17691 | 0.17691 | 0.0 | 0.99 Other | | 0.02171 | | | 0.12 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7643.00 ave 7643 max 7643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 276571.0 ave 276571 max 276571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276571 Ave neighs/atom = 69.142750 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.568115253813, Press = 0.520992156688772 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -13188.51 -13188.51 -13351.542 -13351.542 315.39699 315.39699 67021.785 67021.785 -483.22019 -483.22019 38000 -13186.182 -13186.182 -13349 -13349 314.98289 314.98289 66970.125 66970.125 262.07955 262.07955 Loop time of 19.183 on 1 procs for 1000 steps with 4000 atoms Performance: 4.504 ns/day, 5.329 hours/ns, 52.130 timesteps/s 91.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.911 | 18.911 | 18.911 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052581 | 0.052581 | 0.052581 | 0.0 | 0.27 Output | 3.91e-05 | 3.91e-05 | 3.91e-05 | 0.0 | 0.00 Modify | 0.19768 | 0.19768 | 0.19768 | 0.0 | 1.03 Other | | 0.0217 | | | 0.11 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7638.00 ave 7638 max 7638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 276320.0 ave 276320 max 276320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276320 Ave neighs/atom = 69.080000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.61715613011, Press = -0.678021533216649 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -13186.182 -13186.182 -13349 -13349 314.98289 314.98289 66970.125 66970.125 262.07955 262.07955 39000 -13190.624 -13190.624 -13351.229 -13351.229 310.70089 310.70089 66996.803 66996.803 -253.43544 -253.43544 Loop time of 17.8359 on 1 procs for 1000 steps with 4000 atoms Performance: 4.844 ns/day, 4.954 hours/ns, 56.067 timesteps/s 98.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.59 | 17.59 | 17.59 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049913 | 0.049913 | 0.049913 | 0.0 | 0.28 Output | 3.63e-05 | 3.63e-05 | 3.63e-05 | 0.0 | 0.00 Modify | 0.17437 | 0.17437 | 0.17437 | 0.0 | 0.98 Other | | 0.02125 | | | 0.12 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7545.00 ave 7545 max 7545 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 276350.0 ave 276350 max 276350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276350 Ave neighs/atom = 69.087500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.604201071716, Press = 0.453407724243535 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -13190.624 -13190.624 -13351.229 -13351.229 310.70089 310.70089 66996.803 66996.803 -253.43544 -253.43544 40000 -13183.755 -13183.755 -13350.884 -13350.884 323.32219 323.32219 66892.679 66892.679 982.05801 982.05801 Loop time of 17.967 on 1 procs for 1000 steps with 4000 atoms Performance: 4.809 ns/day, 4.991 hours/ns, 55.658 timesteps/s 97.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.717 | 17.717 | 17.717 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051545 | 0.051545 | 0.051545 | 0.0 | 0.29 Output | 3.46e-05 | 3.46e-05 | 3.46e-05 | 0.0 | 0.00 Modify | 0.17629 | 0.17629 | 0.17629 | 0.0 | 0.98 Other | | 0.02163 | | | 0.12 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680.00 ave 7680 max 7680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 276367.0 ave 276367 max 276367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276367 Ave neighs/atom = 69.091750 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.651506316809, Press = -1.66336920850285 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -13183.755 -13183.755 -13350.884 -13350.884 323.32219 323.32219 66892.679 66892.679 982.05801 982.05801 41000 -13190.628 -13190.628 -13354.879 -13354.879 317.75408 317.75408 67027.433 67027.433 -802.97313 -802.97313 Loop time of 17.1326 on 1 procs for 1000 steps with 4000 atoms Performance: 5.043 ns/day, 4.759 hours/ns, 58.368 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.883 | 16.883 | 16.883 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049477 | 0.049477 | 0.049477 | 0.0 | 0.29 Output | 3.56e-05 | 3.56e-05 | 3.56e-05 | 0.0 | 0.00 Modify | 0.17872 | 0.17872 | 0.17872 | 0.0 | 1.04 Other | | 0.02098 | | | 0.12 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7564.00 ave 7564 max 7564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 276474.0 ave 276474 max 276474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276474 Ave neighs/atom = 69.118500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.655332629074, Press = 0.790786552973095 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -13190.628 -13190.628 -13354.879 -13354.879 317.75408 317.75408 67027.433 67027.433 -802.97313 -802.97313 42000 -13190.259 -13190.259 -13352.606 -13352.606 314.07092 314.07092 66938.915 66938.915 315.76829 315.76829 Loop time of 16.8578 on 1 procs for 1000 steps with 4000 atoms Performance: 5.125 ns/day, 4.683 hours/ns, 59.320 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.616 | 16.616 | 16.616 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049699 | 0.049699 | 0.049699 | 0.0 | 0.29 Output | 3.82e-05 | 3.82e-05 | 3.82e-05 | 0.0 | 0.00 Modify | 0.17132 | 0.17132 | 0.17132 | 0.0 | 1.02 Other | | 0.02097 | | | 0.12 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7678.00 ave 7678 max 7678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 276312.0 ave 276312 max 276312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276312 Ave neighs/atom = 69.078000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.63605637371, Press = -0.595344821864365 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -13190.259 -13190.259 -13352.606 -13352.606 314.07092 314.07092 66938.915 66938.915 315.76829 315.76829 43000 -13195.956 -13195.956 -13354.562 -13354.562 306.83255 306.83255 66990.866 66990.866 -495.88205 -495.88205 Loop time of 17.0852 on 1 procs for 1000 steps with 4000 atoms Performance: 5.057 ns/day, 4.746 hours/ns, 58.530 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.842 | 16.842 | 16.842 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049712 | 0.049712 | 0.049712 | 0.0 | 0.29 Output | 3.27e-05 | 3.27e-05 | 3.27e-05 | 0.0 | 0.00 Modify | 0.17211 | 0.17211 | 0.17211 | 0.0 | 1.01 Other | | 0.02109 | | | 0.12 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7569.00 ave 7569 max 7569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 276429.0 ave 276429 max 276429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276429 Ave neighs/atom = 69.107250 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.606023304182, Press = 0.143445302675428 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -13195.956 -13195.956 -13354.562 -13354.562 306.83255 306.83255 66990.866 66990.866 -495.88205 -495.88205 44000 -13188.654 -13188.654 -13348.919 -13348.919 310.04316 310.04316 66911.332 66911.332 846.6746 846.6746 Loop time of 16.8346 on 1 procs for 1000 steps with 4000 atoms Performance: 5.132 ns/day, 4.676 hours/ns, 59.401 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.593 | 16.593 | 16.593 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049437 | 0.049437 | 0.049437 | 0.0 | 0.29 Output | 4.12e-05 | 4.12e-05 | 4.12e-05 | 0.0 | 0.00 Modify | 0.17114 | 0.17114 | 0.17114 | 0.0 | 1.02 Other | | 0.02092 | | | 0.12 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7608.00 ave 7608 max 7608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 276354.0 ave 276354 max 276354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276354 Ave neighs/atom = 69.088500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.560577960071, Press = 0.349771803613129 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -13188.654 -13188.654 -13348.919 -13348.919 310.04316 310.04316 66911.332 66911.332 846.6746 846.6746 45000 -13195.525 -13195.525 -13354.837 -13354.837 308.20078 308.20078 66974.185 66974.185 -345.33176 -345.33176 Loop time of 16.8348 on 1 procs for 1000 steps with 4000 atoms Performance: 5.132 ns/day, 4.676 hours/ns, 59.401 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.59 | 16.59 | 16.59 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049635 | 0.049635 | 0.049635 | 0.0 | 0.29 Output | 4.19e-05 | 4.19e-05 | 4.19e-05 | 0.0 | 0.00 Modify | 0.17359 | 0.17359 | 0.17359 | 0.0 | 1.03 Other | | 0.02122 | | | 0.13 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7570.00 ave 7570 max 7570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 276442.0 ave 276442 max 276442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276442 Ave neighs/atom = 69.110500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.509517370096, Press = -0.478598628167906 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -13195.525 -13195.525 -13354.837 -13354.837 308.20078 308.20078 66974.185 66974.185 -345.33176 -345.33176 46000 -13188.791 -13188.791 -13350.79 -13350.79 313.39796 313.39796 66870.434 66870.434 1193.4263 1193.4263 Loop time of 16.758 on 1 procs for 1000 steps with 4000 atoms Performance: 5.156 ns/day, 4.655 hours/ns, 59.673 timesteps/s 98.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.519 | 16.519 | 16.519 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048923 | 0.048923 | 0.048923 | 0.0 | 0.29 Output | 3.48e-05 | 3.48e-05 | 3.48e-05 | 0.0 | 0.00 Modify | 0.16908 | 0.16908 | 0.16908 | 0.0 | 1.01 Other | | 0.02084 | | | 0.12 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7666.00 ave 7666 max 7666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 276388.0 ave 276388 max 276388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276388 Ave neighs/atom = 69.097000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.474037014271, Press = 0.746916898091555 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -13188.791 -13188.791 -13350.79 -13350.79 313.39796 313.39796 66870.434 66870.434 1193.4263 1193.4263 47000 -13192.459 -13192.459 -13352.666 -13352.666 309.93205 309.93205 67039.712 67039.712 -818.85359 -818.85359 Loop time of 17.1031 on 1 procs for 1000 steps with 4000 atoms Performance: 5.052 ns/day, 4.751 hours/ns, 58.469 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.862 | 16.862 | 16.862 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048965 | 0.048965 | 0.048965 | 0.0 | 0.29 Output | 4.06e-05 | 4.06e-05 | 4.06e-05 | 0.0 | 0.00 Modify | 0.17154 | 0.17154 | 0.17154 | 0.0 | 1.00 Other | | 0.02092 | | | 0.12 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7556.00 ave 7556 max 7556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 276583.0 ave 276583 max 276583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276583 Ave neighs/atom = 69.145750 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.453130670152, Press = -0.883325026335148 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -13192.459 -13192.459 -13352.666 -13352.666 309.93205 309.93205 67039.712 67039.712 -818.85359 -818.85359 48000 -13185.567 -13185.567 -13349.301 -13349.301 316.7542 316.7542 66917.757 66917.757 793.51881 793.51881 Loop time of 16.6432 on 1 procs for 1000 steps with 4000 atoms Performance: 5.191 ns/day, 4.623 hours/ns, 60.085 timesteps/s 99.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.402 | 16.402 | 16.402 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049307 | 0.049307 | 0.049307 | 0.0 | 0.30 Output | 3.41e-05 | 3.41e-05 | 3.41e-05 | 0.0 | 0.00 Modify | 0.1705 | 0.1705 | 0.1705 | 0.0 | 1.02 Other | | 0.02087 | | | 0.13 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7653.00 ave 7653 max 7653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 276295.0 ave 276295 max 276295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276295 Ave neighs/atom = 69.073750 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.459718609555, Press = 0.435479393609125 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -13185.567 -13185.567 -13349.301 -13349.301 316.7542 316.7542 66917.757 66917.757 793.51881 793.51881 49000 -13189.219 -13189.219 -13352.111 -13352.111 315.12451 315.12451 67031.088 67031.088 -676.45918 -676.45918 Loop time of 17.1457 on 1 procs for 1000 steps with 4000 atoms Performance: 5.039 ns/day, 4.763 hours/ns, 58.323 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.9 | 16.9 | 16.9 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050339 | 0.050339 | 0.050339 | 0.0 | 0.29 Output | 3.65e-05 | 3.65e-05 | 3.65e-05 | 0.0 | 0.00 Modify | 0.17378 | 0.17378 | 0.17378 | 0.0 | 1.01 Other | | 0.0214 | | | 0.12 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7594.00 ave 7594 max 7594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 276443.0 ave 276443 max 276443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276443 Ave neighs/atom = 69.110750 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.441774196149, Press = -0.488602826970982 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -13189.219 -13189.219 -13352.111 -13352.111 315.12451 315.12451 67031.088 67031.088 -676.45918 -676.45918 50000 -13188.291 -13188.291 -13350.901 -13350.901 314.58068 314.58068 66961.206 66961.206 189.00089 189.00089 Loop time of 17.169 on 1 procs for 1000 steps with 4000 atoms Performance: 5.032 ns/day, 4.769 hours/ns, 58.245 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.924 | 16.924 | 16.924 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050238 | 0.050238 | 0.050238 | 0.0 | 0.29 Output | 3.58e-05 | 3.58e-05 | 3.58e-05 | 0.0 | 0.00 Modify | 0.174 | 0.174 | 0.174 | 0.0 | 1.01 Other | | 0.0212 | | | 0.12 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7632.00 ave 7632 max 7632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 276312.0 ave 276312 max 276312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276312 Ave neighs/atom = 69.078000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.434014569267, Press = 0.243883624452673 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -13188.291 -13188.291 -13350.901 -13350.901 314.58068 314.58068 66961.206 66961.206 189.00089 189.00089 51000 -13193.945 -13193.945 -13355.369 -13355.369 312.28449 312.28449 66967.766 66967.766 -321.51527 -321.51527 Loop time of 17.1072 on 1 procs for 1000 steps with 4000 atoms Performance: 5.050 ns/day, 4.752 hours/ns, 58.455 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.863 | 16.863 | 16.863 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049293 | 0.049293 | 0.049293 | 0.0 | 0.29 Output | 6.61e-05 | 6.61e-05 | 6.61e-05 | 0.0 | 0.00 Modify | 0.17354 | 0.17354 | 0.17354 | 0.0 | 1.01 Other | | 0.02105 | | | 0.12 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7525.00 ave 7525 max 7525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 276408.0 ave 276408 max 276408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276408 Ave neighs/atom = 69.102000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.379639914923, Press = -0.529538075034039 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -13193.945 -13193.945 -13355.369 -13355.369 312.28449 312.28449 66967.766 66967.766 -321.51527 -321.51527 52000 -13189.888 -13189.888 -13353.339 -13353.339 316.20646 316.20646 66946.868 66946.868 117.33349 117.33349 Loop time of 16.9496 on 1 procs for 1000 steps with 4000 atoms Performance: 5.097 ns/day, 4.708 hours/ns, 58.999 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.706 | 16.706 | 16.706 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049794 | 0.049794 | 0.049794 | 0.0 | 0.29 Output | 3.44e-05 | 3.44e-05 | 3.44e-05 | 0.0 | 0.00 Modify | 0.17308 | 0.17308 | 0.17308 | 0.0 | 1.02 Other | | 0.02097 | | | 0.12 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7671.00 ave 7671 max 7671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 276385.0 ave 276385 max 276385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276385 Ave neighs/atom = 69.096250 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.368199217699, Press = 0.270392408092923 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -13189.888 -13189.888 -13353.339 -13353.339 316.20646 316.20646 66946.868 66946.868 117.33349 117.33349 53000 -13185.393 -13185.393 -13350.759 -13350.759 319.9107 319.9107 67066.89 67066.89 -894.38649 -894.38649 Loop time of 16.8076 on 1 procs for 1000 steps with 4000 atoms Performance: 5.141 ns/day, 4.669 hours/ns, 59.497 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.564 | 16.564 | 16.564 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049209 | 0.049209 | 0.049209 | 0.0 | 0.29 Output | 2.78e-05 | 2.78e-05 | 2.78e-05 | 0.0 | 0.00 Modify | 0.17358 | 0.17358 | 0.17358 | 0.0 | 1.03 Other | | 0.02088 | | | 0.12 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7612.00 ave 7612 max 7612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 276520.0 ave 276520 max 276520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276520 Ave neighs/atom = 69.130000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.355933891091, Press = -0.281776366426042 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -13185.393 -13185.393 -13350.759 -13350.759 319.9107 319.9107 67066.89 67066.89 -894.38649 -894.38649 54000 -13193.891 -13193.891 -13354.164 -13354.164 310.06038 310.06038 66841.823 66841.823 1164.5355 1164.5355 Loop time of 16.8413 on 1 procs for 1000 steps with 4000 atoms Performance: 5.130 ns/day, 4.678 hours/ns, 59.378 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.602 | 16.602 | 16.602 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048395 | 0.048395 | 0.048395 | 0.0 | 0.29 Output | 3.32e-05 | 3.32e-05 | 3.32e-05 | 0.0 | 0.00 Modify | 0.17006 | 0.17006 | 0.17006 | 0.0 | 1.01 Other | | 0.02048 | | | 0.12 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7521.00 ave 7521 max 7521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 276244.0 ave 276244 max 276244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276244 Ave neighs/atom = 69.061000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.349507294527, Press = 0.490894496347488 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -13193.891 -13193.891 -13354.164 -13354.164 310.06038 310.06038 66841.823 66841.823 1164.5355 1164.5355 55000 -13189.295 -13189.295 -13350.926 -13350.926 312.68631 312.68631 67064.559 67064.559 -915.91702 -915.91702 Loop time of 16.8087 on 1 procs for 1000 steps with 4000 atoms Performance: 5.140 ns/day, 4.669 hours/ns, 59.493 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.569 | 16.569 | 16.569 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048979 | 0.048979 | 0.048979 | 0.0 | 0.29 Output | 3.22e-05 | 3.22e-05 | 3.22e-05 | 0.0 | 0.00 Modify | 0.17011 | 0.17011 | 0.17011 | 0.0 | 1.01 Other | | 0.02068 | | | 0.12 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633.00 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 276609.0 ave 276609 max 276609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276609 Ave neighs/atom = 69.152250 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.367076587073, Press = -0.458353597122157 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -13189.295 -13189.295 -13350.926 -13350.926 312.68631 312.68631 67064.559 67064.559 -915.91702 -915.91702 56000 -13195.167 -13195.167 -13354.731 -13354.731 308.68816 308.68816 66847.545 66847.545 972.92505 972.92505 Loop time of 16.6737 on 1 procs for 1000 steps with 4000 atoms Performance: 5.182 ns/day, 4.632 hours/ns, 59.975 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.434 | 16.434 | 16.434 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048538 | 0.048538 | 0.048538 | 0.0 | 0.29 Output | 5.91e-05 | 5.91e-05 | 5.91e-05 | 0.0 | 0.00 Modify | 0.17081 | 0.17081 | 0.17081 | 0.0 | 1.02 Other | | 0.02078 | | | 0.12 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7555.00 ave 7555 max 7555 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 276245.0 ave 276245 max 276245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276245 Ave neighs/atom = 69.061250 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.334201962603, Press = 0.458536773813469 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -13195.167 -13195.167 -13354.731 -13354.731 308.68816 308.68816 66847.545 66847.545 972.92505 972.92505 57000 -13186.6 -13186.6 -13349.761 -13349.761 315.64616 315.64616 67097.484 67097.484 -1191.3334 -1191.3334 Loop time of 16.8996 on 1 procs for 1000 steps with 4000 atoms Performance: 5.113 ns/day, 4.694 hours/ns, 59.173 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.658 | 16.658 | 16.658 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049235 | 0.049235 | 0.049235 | 0.0 | 0.29 Output | 4.56e-05 | 4.56e-05 | 4.56e-05 | 0.0 | 0.00 Modify | 0.17126 | 0.17126 | 0.17126 | 0.0 | 1.01 Other | | 0.02064 | | | 0.12 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7629.00 ave 7629 max 7629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 276585.0 ave 276585 max 276585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276585 Ave neighs/atom = 69.146250 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.307929375725, Press = -0.67124285446087 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -13186.6 -13186.6 -13349.761 -13349.761 315.64616 315.64616 67097.484 67097.484 -1191.3334 -1191.3334 58000 -13189.961 -13189.961 -13353.89 -13353.89 317.13193 317.13193 66918.863 66918.863 419.71226 419.71226 Loop time of 17.1046 on 1 procs for 1000 steps with 4000 atoms Performance: 5.051 ns/day, 4.751 hours/ns, 58.464 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.855 | 16.855 | 16.855 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049081 | 0.049081 | 0.049081 | 0.0 | 0.29 Output | 3.72e-05 | 3.72e-05 | 3.72e-05 | 0.0 | 0.00 Modify | 0.17776 | 0.17776 | 0.17776 | 0.0 | 1.04 Other | | 0.02307 | | | 0.13 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7562.00 ave 7562 max 7562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 276167.0 ave 276167 max 276167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276167 Ave neighs/atom = 69.041750 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.314607774671, Press = 0.582497726547831 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -13189.961 -13189.961 -13353.89 -13353.89 317.13193 317.13193 66918.863 66918.863 419.71226 419.71226 59000 -13190.394 -13190.394 -13352.887 -13352.887 314.35369 314.35369 66995.292 66995.292 -346.18749 -346.18749 Loop time of 16.913 on 1 procs for 1000 steps with 4000 atoms Performance: 5.108 ns/day, 4.698 hours/ns, 59.126 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.671 | 16.671 | 16.671 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049004 | 0.049004 | 0.049004 | 0.0 | 0.29 Output | 3.52e-05 | 3.52e-05 | 3.52e-05 | 0.0 | 0.00 Modify | 0.17117 | 0.17117 | 0.17117 | 0.0 | 1.01 Other | | 0.02134 | | | 0.13 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7562.00 ave 7562 max 7562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 276430.0 ave 276430 max 276430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276430 Ave neighs/atom = 69.107500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.306707589475, Press = -0.400384535514406 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -13190.394 -13190.394 -13352.887 -13352.887 314.35369 314.35369 66995.292 66995.292 -346.18749 -346.18749 60000 -13192.056 -13192.056 -13353.266 -13353.266 311.87247 311.87247 66966.685 66966.685 -122.013 -122.013 Loop time of 17.0283 on 1 procs for 1000 steps with 4000 atoms Performance: 5.074 ns/day, 4.730 hours/ns, 58.726 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.784 | 16.784 | 16.784 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04966 | 0.04966 | 0.04966 | 0.0 | 0.29 Output | 4.02e-05 | 4.02e-05 | 4.02e-05 | 0.0 | 0.00 Modify | 0.17294 | 0.17294 | 0.17294 | 0.0 | 1.02 Other | | 0.02116 | | | 0.12 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7606.00 ave 7606 max 7606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 276401.0 ave 276401 max 276401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276401 Ave neighs/atom = 69.100250 Neighbor list builds = 0 Dangerous builds = 0 if "${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_T313.15.out" else "print 'not_converged' file output/vol_T313.15.out" print '${V}' file output/vol_T313.15.out 66968.4205634924 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0