# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for # Simulator Models variable _u_distance equal 1.0 variable _u_energy equal 1.0 variable _u_mass equal 1.0 variable _u_time equal 1.0 variable _u_pressure equal 1.0 variable _u_temperature equal 1.0 # This line may be swapped out by kim-lammps-preprocessor if running against a Simulator # Model whose atom_style is not 'atomic' atom_style atomic # periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.592786550521851*${_u_distance} variable latticeconst_converted equal 3.592786550521851*1 lattice fcc ${latticeconst_converted} lattice fcc 3.59278655052185 Lattice spacing in x,y,z = 3.59279 3.59279 3.59279 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (35.9279 35.9279 35.9279) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000470877 secs variable mass_converted equal 63.546*${_u_mass} variable mass_converted equal 63.546*1 # specify which KIM Model to use pair_style kim EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_Cu__MO_396616545191_001 pair_coeff * * Cu mass 1 ${mass_converted} mass 1 63.546 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 46376.1026745624 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 46376.1026745624/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 46376.1026745624/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 46376.1026745624/(1*1*${_u_distance}) variable V0_metal equal 46376.1026745624/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 46376.1026745624*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 46376.1026745624 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 6.98409 ghost atom cutoff = 6.98409 binsize = 3.49204, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.98409 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13884.501 -13884.501 -14046.372 -14046.372 313.15 313.15 46376.103 46376.103 3728.0847 3728.0847 1000 -13705.582 -13705.582 -13871.828 -13871.828 321.61497 321.61497 47237.998 47237.998 1375.4182 1375.4182 Loop time of 67.9791 on 1 procs for 1000 steps with 4000 atoms Performance: 1.271 ns/day, 18.883 hours/ns, 14.710 timesteps/s 38.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.531 | 67.531 | 67.531 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077694 | 0.077694 | 0.077694 | 0.0 | 0.11 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.35114 | 0.35114 | 0.35114 | 0.0 | 0.52 Other | | 0.01928 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536000 ave 536000 max 536000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536000 Ave neighs/atom = 134 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13705.582 -13705.582 -13871.828 -13871.828 321.61497 321.61497 47237.998 47237.998 1375.4182 1375.4182 2000 -13722.529 -13722.529 -13884.091 -13884.091 312.5534 312.5534 47246.201 47246.201 -381.5513 -381.5513 Loop time of 72.7623 on 1 procs for 1000 steps with 4000 atoms Performance: 1.187 ns/day, 20.212 hours/ns, 13.743 timesteps/s 38.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.063 | 72.063 | 72.063 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13832 | 0.13832 | 0.13832 | 0.0 | 0.19 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.52035 | 0.52035 | 0.52035 | 0.0 | 0.72 Other | | 0.04062 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 531764 ave 531764 max 531764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 531764 Ave neighs/atom = 132.941 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13722.529 -13722.529 -13884.091 -13884.091 312.5534 312.5534 47246.201 47246.201 -381.5513 -381.5513 3000 -13713.658 -13713.658 -13875.245 -13875.245 312.60084 312.60084 47262.962 47262.962 234.72199 234.72199 Loop time of 71.1585 on 1 procs for 1000 steps with 4000 atoms Performance: 1.214 ns/day, 19.766 hours/ns, 14.053 timesteps/s 38.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.719 | 70.719 | 70.719 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038236 | 0.038236 | 0.038236 | 0.0 | 0.05 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.38237 | 0.38237 | 0.38237 | 0.0 | 0.54 Other | | 0.01906 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5845 ave 5845 max 5845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532554 ave 532554 max 532554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532554 Ave neighs/atom = 133.138 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13713.658 -13713.658 -13875.245 -13875.245 312.60084 312.60084 47262.962 47262.962 234.72199 234.72199 4000 -13720.089 -13720.089 -13880.809 -13880.809 310.92408 310.92408 47288.613 47288.613 -1164.5977 -1164.5977 Loop time of 73.0379 on 1 procs for 1000 steps with 4000 atoms Performance: 1.183 ns/day, 20.288 hours/ns, 13.692 timesteps/s 37.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.488 | 72.488 | 72.488 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098522 | 0.098522 | 0.098522 | 0.0 | 0.13 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.43187 | 0.43187 | 0.43187 | 0.0 | 0.59 Other | | 0.01919 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532124 ave 532124 max 532124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532124 Ave neighs/atom = 133.031 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13720.089 -13720.089 -13880.809 -13880.809 310.92408 310.92408 47288.613 47288.613 -1164.5977 -1164.5977 5000 -13716.915 -13716.915 -13876.171 -13876.171 308.09112 308.09112 47234.743 47234.743 880.87141 880.87141 Loop time of 67.3771 on 1 procs for 1000 steps with 4000 atoms Performance: 1.282 ns/day, 18.716 hours/ns, 14.842 timesteps/s 40.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.85 | 66.85 | 66.85 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098004 | 0.098004 | 0.098004 | 0.0 | 0.15 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.38987 | 0.38987 | 0.38987 | 0.0 | 0.58 Other | | 0.03893 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5845 ave 5845 max 5845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532328 ave 532328 max 532328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532328 Ave neighs/atom = 133.082 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 315.705364544709, Press = -940.150064687175 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13716.915 -13716.915 -13876.171 -13876.171 308.09112 308.09112 47234.743 47234.743 880.87141 880.87141 6000 -13716.963 -13716.963 -13881.061 -13881.061 317.45907 317.45907 47220.537 47220.537 797.59131 797.59131 Loop time of 69.5518 on 1 procs for 1000 steps with 4000 atoms Performance: 1.242 ns/day, 19.320 hours/ns, 14.378 timesteps/s 40.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.936 | 68.936 | 68.936 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098117 | 0.098117 | 0.098117 | 0.0 | 0.14 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.49816 | 0.49816 | 0.49816 | 0.0 | 0.72 Other | | 0.01928 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5845 ave 5845 max 5845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532186 ave 532186 max 532186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532186 Ave neighs/atom = 133.047 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.872018324526, Press = -52.7427495142771 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13716.963 -13716.963 -13881.061 -13881.061 317.45907 317.45907 47220.537 47220.537 797.59131 797.59131 7000 -13717.883 -13717.883 -13877.872 -13877.872 309.51013 309.51013 47187.033 47187.033 2060.0744 2060.0744 Loop time of 68.4856 on 1 procs for 1000 steps with 4000 atoms Performance: 1.262 ns/day, 19.024 hours/ns, 14.602 timesteps/s 40.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.011 | 68.011 | 68.011 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058298 | 0.058298 | 0.058298 | 0.0 | 0.09 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.3975 | 0.3975 | 0.3975 | 0.0 | 0.58 Other | | 0.01915 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5846 ave 5846 max 5846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532654 ave 532654 max 532654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532654 Ave neighs/atom = 133.163 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.134775552179, Press = -8.10712635082354 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13717.883 -13717.883 -13877.872 -13877.872 309.51013 309.51013 47187.033 47187.033 2060.0744 2060.0744 8000 -13715.95 -13715.95 -13879.577 -13879.577 316.54706 316.54706 47276.817 47276.817 -632.0551 -632.0551 Loop time of 70.0091 on 1 procs for 1000 steps with 4000 atoms Performance: 1.234 ns/day, 19.447 hours/ns, 14.284 timesteps/s 39.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.543 | 69.543 | 69.543 | 0.0 | 99.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10876 | 0.10876 | 0.10876 | 0.0 | 0.16 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.31779 | 0.31779 | 0.31779 | 0.0 | 0.45 Other | | 0.03908 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843 ave 5843 max 5843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532530 ave 532530 max 532530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532530 Ave neighs/atom = 133.132 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.01743529111, Press = 3.05389394758381 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13715.95 -13715.95 -13879.577 -13879.577 316.54706 316.54706 47276.817 47276.817 -632.0551 -632.0551 9000 -13720.571 -13720.571 -13878.491 -13878.491 305.50726 305.50726 47270.46 47270.46 -438.48283 -438.48283 Loop time of 69.9097 on 1 procs for 1000 steps with 4000 atoms Performance: 1.236 ns/day, 19.419 hours/ns, 14.304 timesteps/s 39.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.395 | 69.395 | 69.395 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078368 | 0.078368 | 0.078368 | 0.0 | 0.11 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.3976 | 0.3976 | 0.3976 | 0.0 | 0.57 Other | | 0.03915 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5847 ave 5847 max 5847 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532344 ave 532344 max 532344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532344 Ave neighs/atom = 133.086 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.000905810355, Press = -8.2784797112045 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13720.571 -13720.571 -13878.491 -13878.491 305.50726 305.50726 47270.46 47270.46 -438.48283 -438.48283 10000 -13723.181 -13723.181 -13882.153 -13882.153 307.54089 307.54089 47282.529 47282.529 -1166.4031 -1166.4031 Loop time of 67.7197 on 1 procs for 1000 steps with 4000 atoms Performance: 1.276 ns/day, 18.811 hours/ns, 14.767 timesteps/s 40.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.178 | 67.178 | 67.178 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077868 | 0.077868 | 0.077868 | 0.0 | 0.11 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.00 Modify | 0.42532 | 0.42532 | 0.42532 | 0.0 | 0.63 Other | | 0.03896 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532170 ave 532170 max 532170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532170 Ave neighs/atom = 133.042 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.794086924079, Press = -11.9410445446804 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13723.181 -13723.181 -13882.153 -13882.153 307.54089 307.54089 47282.529 47282.529 -1166.4031 -1166.4031 11000 -13715.238 -13715.238 -13878.295 -13878.295 315.44427 315.44427 47260.956 47260.956 -78.720582 -78.720582 Loop time of 68.9107 on 1 procs for 1000 steps with 4000 atoms Performance: 1.254 ns/day, 19.142 hours/ns, 14.512 timesteps/s 40.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.335 | 68.335 | 68.335 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0802 | 0.0802 | 0.0802 | 0.0 | 0.12 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.45661 | 0.45661 | 0.45661 | 0.0 | 0.66 Other | | 0.03911 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5845 ave 5845 max 5845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532368 ave 532368 max 532368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532368 Ave neighs/atom = 133.092 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.591041988197, Press = -15.774584910928 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13715.238 -13715.238 -13878.295 -13878.295 315.44427 315.44427 47260.956 47260.956 -78.720582 -78.720582 12000 -13722.027 -13722.027 -13881.572 -13881.572 308.64965 308.64965 47181.766 47181.766 1681.0377 1681.0377 Loop time of 67.2183 on 1 procs for 1000 steps with 4000 atoms Performance: 1.285 ns/day, 18.672 hours/ns, 14.877 timesteps/s 41.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.714 | 66.714 | 66.714 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078232 | 0.078232 | 0.078232 | 0.0 | 0.12 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.35645 | 0.35645 | 0.35645 | 0.0 | 0.53 Other | | 0.06911 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843 ave 5843 max 5843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532044 ave 532044 max 532044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532044 Ave neighs/atom = 133.011 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.654041397496, Press = -10.2542091607648 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13722.027 -13722.027 -13881.572 -13881.572 308.64965 308.64965 47181.766 47181.766 1681.0377 1681.0377 13000 -13714.034 -13714.034 -13879.174 -13879.174 319.47371 319.47371 47223.981 47223.981 950.53871 950.53871 Loop time of 66.3355 on 1 procs for 1000 steps with 4000 atoms Performance: 1.302 ns/day, 18.427 hours/ns, 15.075 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.806 | 65.806 | 65.806 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1585 | 0.1585 | 0.1585 | 0.0 | 0.24 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.32199 | 0.32199 | 0.32199 | 0.0 | 0.49 Other | | 0.04941 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843 ave 5843 max 5843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532756 ave 532756 max 532756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532756 Ave neighs/atom = 133.189 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.650738572303, Press = -1.67921537807225 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13714.034 -13714.034 -13879.174 -13879.174 319.47371 319.47371 47223.981 47223.981 950.53871 950.53871 14000 -13718.237 -13718.237 -13882.12 -13882.12 317.04268 317.04268 47253.991 47253.991 -279.06012 -279.06012 Loop time of 66.4441 on 1 procs for 1000 steps with 4000 atoms Performance: 1.300 ns/day, 18.457 hours/ns, 15.050 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.942 | 65.942 | 65.942 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068351 | 0.068351 | 0.068351 | 0.0 | 0.10 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.3941 | 0.3941 | 0.3941 | 0.0 | 0.59 Other | | 0.03927 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843 ave 5843 max 5843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532286 ave 532286 max 532286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532286 Ave neighs/atom = 133.071 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.692756597107, Press = -2.00674939503471 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13718.237 -13718.237 -13882.12 -13882.12 317.04268 317.04268 47253.991 47253.991 -279.06012 -279.06012 15000 -13714.376 -13714.376 -13877.788 -13877.788 316.13092 316.13092 47282.681 47282.681 -612.0537 -612.0537 Loop time of 66.3083 on 1 procs for 1000 steps with 4000 atoms Performance: 1.303 ns/day, 18.419 hours/ns, 15.081 timesteps/s 41.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.834 | 65.834 | 65.834 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098425 | 0.098425 | 0.098425 | 0.0 | 0.15 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.3569 | 0.3569 | 0.3569 | 0.0 | 0.54 Other | | 0.0191 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532430 ave 532430 max 532430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532430 Ave neighs/atom = 133.107 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.831797655363, Press = -2.07490269626556 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13714.376 -13714.376 -13877.788 -13877.788 316.13092 316.13092 47282.681 47282.681 -612.0537 -612.0537 16000 -13717.725 -13717.725 -13879.884 -13879.884 313.70799 313.70799 47338.238 47338.238 -2371.3754 -2371.3754 Loop time of 65.2818 on 1 procs for 1000 steps with 4000 atoms Performance: 1.323 ns/day, 18.134 hours/ns, 15.318 timesteps/s 42.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.783 | 64.783 | 64.783 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098397 | 0.098397 | 0.098397 | 0.0 | 0.15 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.36057 | 0.36057 | 0.36057 | 0.0 | 0.55 Other | | 0.03928 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532022 ave 532022 max 532022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532022 Ave neighs/atom = 133.006 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.888716694751, Press = -3.94109397816101 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13717.725 -13717.725 -13879.884 -13879.884 313.70799 313.70799 47338.238 47338.238 -2371.3754 -2371.3754 17000 -13712.947 -13712.947 -13876.062 -13876.062 315.55802 315.55802 47344.151 47344.151 -2039.8844 -2039.8844 Loop time of 66.8534 on 1 procs for 1000 steps with 4000 atoms Performance: 1.292 ns/day, 18.570 hours/ns, 14.958 timesteps/s 41.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.199 | 66.199 | 66.199 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11889 | 0.11889 | 0.11889 | 0.0 | 0.18 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.51657 | 0.51657 | 0.51657 | 0.0 | 0.77 Other | | 0.01916 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5844 ave 5844 max 5844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532016 ave 532016 max 532016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532016 Ave neighs/atom = 133.004 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.146291155497, Press = -8.88014365666162 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13712.947 -13712.947 -13876.062 -13876.062 315.55802 315.55802 47344.151 47344.151 -2039.8844 -2039.8844 18000 -13716.965 -13716.965 -13877.742 -13877.742 311.03452 311.03452 47245.865 47245.865 397.42938 397.42938 Loop time of 66.9026 on 1 procs for 1000 steps with 4000 atoms Performance: 1.291 ns/day, 18.584 hours/ns, 14.947 timesteps/s 41.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.469 | 66.469 | 66.469 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098396 | 0.098396 | 0.098396 | 0.0 | 0.15 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.31644 | 0.31644 | 0.31644 | 0.0 | 0.47 Other | | 0.01906 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 531556 ave 531556 max 531556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 531556 Ave neighs/atom = 132.889 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.115905289649, Press = -6.85351554687599 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13716.965 -13716.965 -13877.742 -13877.742 311.03452 311.03452 47245.865 47245.865 397.42938 397.42938 19000 -13719.038 -13719.038 -13879.774 -13879.774 310.95357 310.95357 47213.217 47213.217 991.38421 991.38421 Loop time of 67.5852 on 1 procs for 1000 steps with 4000 atoms Performance: 1.278 ns/day, 18.774 hours/ns, 14.796 timesteps/s 41.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.093 | 67.093 | 67.093 | 0.0 | 99.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07805 | 0.07805 | 0.07805 | 0.0 | 0.12 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.37433 | 0.37433 | 0.37433 | 0.0 | 0.55 Other | | 0.03934 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5844 ave 5844 max 5844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532352 ave 532352 max 532352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532352 Ave neighs/atom = 133.088 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.17142553907, Press = -5.35081886030912 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13719.038 -13719.038 -13879.774 -13879.774 310.95357 310.95357 47213.217 47213.217 991.38421 991.38421 20000 -13714.248 -13714.248 -13877.897 -13877.897 316.58946 316.58946 47209.681 47209.681 1356.0351 1356.0351 Loop time of 62.3296 on 1 procs for 1000 steps with 4000 atoms Performance: 1.386 ns/day, 17.314 hours/ns, 16.044 timesteps/s 44.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.761 | 61.761 | 61.761 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078339 | 0.078339 | 0.078339 | 0.0 | 0.13 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.44159 | 0.44159 | 0.44159 | 0.0 | 0.71 Other | | 0.04904 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5847 ave 5847 max 5847 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532294 ave 532294 max 532294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532294 Ave neighs/atom = 133.073 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.18191959277, Press = -1.70421493549745 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13714.248 -13714.248 -13877.897 -13877.897 316.58946 316.58946 47209.681 47209.681 1356.0351 1356.0351 21000 -13719.258 -13719.258 -13877.506 -13877.506 306.14095 306.14095 47242.534 47242.534 406.90269 406.90269 Loop time of 63.8337 on 1 procs for 1000 steps with 4000 atoms Performance: 1.354 ns/day, 17.732 hours/ns, 15.666 timesteps/s 43.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.38 | 63.38 | 63.38 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078286 | 0.078286 | 0.078286 | 0.0 | 0.12 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.35681 | 0.35681 | 0.35681 | 0.0 | 0.56 Other | | 0.01908 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843 ave 5843 max 5843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532032 ave 532032 max 532032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532032 Ave neighs/atom = 133.008 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.26550565961, Press = -0.680446017129659 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13719.258 -13719.258 -13877.506 -13877.506 306.14095 306.14095 47242.534 47242.534 406.90269 406.90269 22000 -13712.962 -13712.962 -13876.164 -13876.164 315.72534 315.72534 47310.704 47310.704 -1141.8848 -1141.8848 Loop time of 64.7056 on 1 procs for 1000 steps with 4000 atoms Performance: 1.335 ns/day, 17.974 hours/ns, 15.455 timesteps/s 42.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.031 | 64.031 | 64.031 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13878 | 0.13878 | 0.13878 | 0.0 | 0.21 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.47617 | 0.47617 | 0.47617 | 0.0 | 0.74 Other | | 0.05926 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5844 ave 5844 max 5844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532022 ave 532022 max 532022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532022 Ave neighs/atom = 133.006 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.241785635019, Press = -1.3022472123381 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13712.962 -13712.962 -13876.164 -13876.164 315.72534 315.72534 47310.704 47310.704 -1141.8848 -1141.8848 23000 -13718.366 -13718.366 -13875.31 -13875.31 303.61941 303.61941 47331.437 47331.437 -1809.2251 -1809.2251 Loop time of 56.3065 on 1 procs for 1000 steps with 4000 atoms Performance: 1.534 ns/day, 15.641 hours/ns, 17.760 timesteps/s 49.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.771 | 55.771 | 55.771 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088649 | 0.088649 | 0.088649 | 0.0 | 0.16 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.38734 | 0.38734 | 0.38734 | 0.0 | 0.69 Other | | 0.05926 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5846 ave 5846 max 5846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 531604 ave 531604 max 531604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 531604 Ave neighs/atom = 132.901 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.257498180051, Press = -5.101208725861 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13718.366 -13718.366 -13875.31 -13875.31 303.61941 303.61941 47331.437 47331.437 -1809.2251 -1809.2251 24000 -13715.434 -13715.434 -13878.542 -13878.542 315.54439 315.54439 47274.581 47274.581 -457.00862 -457.00862 Loop time of 56.0396 on 1 procs for 1000 steps with 4000 atoms Performance: 1.542 ns/day, 15.567 hours/ns, 17.845 timesteps/s 49.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.665 | 55.665 | 55.665 | 0.0 | 99.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078634 | 0.078634 | 0.078634 | 0.0 | 0.14 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.25629 | 0.25629 | 0.25629 | 0.0 | 0.46 Other | | 0.03913 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842 ave 5842 max 5842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 531642 ave 531642 max 531642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 531642 Ave neighs/atom = 132.911 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.237620427216, Press = -5.80333498961758 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13715.434 -13715.434 -13878.542 -13878.542 315.54439 315.54439 47274.581 47274.581 -457.00862 -457.00862 25000 -13716.206 -13716.206 -13879.349 -13879.349 315.611 315.611 47225.531 47225.531 764.7117 764.7117 Loop time of 55.0922 on 1 procs for 1000 steps with 4000 atoms Performance: 1.568 ns/day, 15.303 hours/ns, 18.151 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.776 | 54.776 | 54.776 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058329 | 0.058329 | 0.058329 | 0.0 | 0.11 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.21887 | 0.21887 | 0.21887 | 0.0 | 0.40 Other | | 0.03923 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5845 ave 5845 max 5845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 531954 ave 531954 max 531954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 531954 Ave neighs/atom = 132.988 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.160718274999, Press = -3.16869102316525 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13716.206 -13716.206 -13879.349 -13879.349 315.611 315.611 47225.531 47225.531 764.7117 764.7117 26000 -13720.546 -13720.546 -13880.571 -13880.571 309.58049 309.58049 47218.097 47218.097 818.35119 818.35119 Loop time of 54.8694 on 1 procs for 1000 steps with 4000 atoms Performance: 1.575 ns/day, 15.241 hours/ns, 18.225 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.451 | 54.451 | 54.451 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10985 | 0.10985 | 0.10985 | 0.0 | 0.20 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.2692 | 0.2692 | 0.2692 | 0.0 | 0.49 Other | | 0.03897 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843 ave 5843 max 5843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532070 ave 532070 max 532070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532070 Ave neighs/atom = 133.018 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.123205244903, Press = -1.70169458446209 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13720.546 -13720.546 -13880.571 -13880.571 309.58049 309.58049 47218.097 47218.097 818.35119 818.35119 27000 -13710.447 -13710.447 -13871.832 -13871.832 312.20911 312.20911 47286.346 47286.346 -52.789649 -52.789649 Loop time of 58.7519 on 1 procs for 1000 steps with 4000 atoms Performance: 1.471 ns/day, 16.320 hours/ns, 17.021 timesteps/s 46.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.265 | 58.265 | 58.265 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11857 | 0.11857 | 0.11857 | 0.0 | 0.20 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.32644 | 0.32644 | 0.32644 | 0.0 | 0.56 Other | | 0.04205 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532546 ave 532546 max 532546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532546 Ave neighs/atom = 133.137 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.171264613621, Press = -0.640380156834889 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13710.447 -13710.447 -13871.832 -13871.832 312.20911 312.20911 47286.346 47286.346 -52.789649 -52.789649 28000 -13717.085 -13717.085 -13877.459 -13877.459 310.2532 310.2532 47284.318 47284.318 -652.41744 -652.41744 Loop time of 57.7483 on 1 procs for 1000 steps with 4000 atoms Performance: 1.496 ns/day, 16.041 hours/ns, 17.317 timesteps/s 47.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.231 | 57.231 | 57.231 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11798 | 0.11798 | 0.11798 | 0.0 | 0.20 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.38038 | 0.38038 | 0.38038 | 0.0 | 0.66 Other | | 0.01897 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5846 ave 5846 max 5846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 531662 ave 531662 max 531662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 531662 Ave neighs/atom = 132.916 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.217015899858, Press = -1.49117037259109 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13717.085 -13717.085 -13877.459 -13877.459 310.2532 310.2532 47284.318 47284.318 -652.41744 -652.41744 29000 -13719.64 -13719.64 -13878.512 -13878.512 307.34825 307.34825 47306.262 47306.262 -1375.6578 -1375.6578 Loop time of 57.896 on 1 procs for 1000 steps with 4000 atoms Performance: 1.492 ns/day, 16.082 hours/ns, 17.272 timesteps/s 47.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.382 | 57.382 | 57.382 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078246 | 0.078246 | 0.078246 | 0.0 | 0.14 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.37729 | 0.37729 | 0.37729 | 0.0 | 0.65 Other | | 0.05892 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532030 ave 532030 max 532030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532030 Ave neighs/atom = 133.007 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.232160022938, Press = -4.07698135892314 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13719.64 -13719.64 -13878.512 -13878.512 307.34825 307.34825 47306.262 47306.262 -1375.6578 -1375.6578 30000 -13716.637 -13716.637 -13879.703 -13879.703 315.4605 315.4605 47232.842 47232.842 567.25705 567.25705 Loop time of 58.5176 on 1 procs for 1000 steps with 4000 atoms Performance: 1.476 ns/day, 16.255 hours/ns, 17.089 timesteps/s 47.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.064 | 58.064 | 58.064 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058266 | 0.058266 | 0.058266 | 0.0 | 0.10 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.32596 | 0.32596 | 0.32596 | 0.0 | 0.56 Other | | 0.069 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532040 ave 532040 max 532040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532040 Ave neighs/atom = 133.01 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.218149636555, Press = -4.29249079380181 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13716.637 -13716.637 -13879.703 -13879.703 315.4605 315.4605 47232.842 47232.842 567.25705 567.25705 31000 -13717.211 -13717.211 -13879.164 -13879.164 313.30843 313.30843 47211.586 47211.586 1203.4831 1203.4831 Loop time of 56.9778 on 1 procs for 1000 steps with 4000 atoms Performance: 1.516 ns/day, 15.827 hours/ns, 17.551 timesteps/s 48.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.585 | 56.585 | 56.585 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037951 | 0.037951 | 0.037951 | 0.0 | 0.07 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.3159 | 0.3159 | 0.3159 | 0.0 | 0.55 Other | | 0.03906 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5845 ave 5845 max 5845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532364 ave 532364 max 532364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532364 Ave neighs/atom = 133.091 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.214213763581, Press = -2.46744697052431 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13717.211 -13717.211 -13879.164 -13879.164 313.30843 313.30843 47211.586 47211.586 1203.4831 1203.4831 32000 -13717.302 -13717.302 -13879.925 -13879.925 314.60392 314.60392 47206.092 47206.092 1247.6644 1247.6644 Loop time of 57.5924 on 1 procs for 1000 steps with 4000 atoms Performance: 1.500 ns/day, 15.998 hours/ns, 17.363 timesteps/s 47.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.129 | 57.129 | 57.129 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037713 | 0.037713 | 0.037713 | 0.0 | 0.07 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.38662 | 0.38662 | 0.38662 | 0.0 | 0.67 Other | | 0.03905 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5844 ave 5844 max 5844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532424 ave 532424 max 532424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532424 Ave neighs/atom = 133.106 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.25111899486, Press = -1.64904515436674 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13717.302 -13717.302 -13879.925 -13879.925 314.60392 314.60392 47206.092 47206.092 1247.6644 1247.6644 33000 -13717.203 -13717.203 -13877.412 -13877.412 309.93367 309.93367 47235.944 47235.944 702.05392 702.05392 Loop time of 55.0185 on 1 procs for 1000 steps with 4000 atoms Performance: 1.570 ns/day, 15.283 hours/ns, 18.176 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.645 | 54.645 | 54.645 | 0.0 | 99.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038148 | 0.038148 | 0.038148 | 0.0 | 0.07 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.31653 | 0.31653 | 0.31653 | 0.0 | 0.58 Other | | 0.01924 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532702 ave 532702 max 532702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532702 Ave neighs/atom = 133.175 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.237425485431, Press = -0.898847051901231 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13717.203 -13717.203 -13877.412 -13877.412 309.93367 309.93367 47235.944 47235.944 702.05392 702.05392 34000 -13715.759 -13715.759 -13878.942 -13878.942 315.6881 315.6881 47280.485 47280.485 -710.9304 -710.9304 Loop time of 54.773 on 1 procs for 1000 steps with 4000 atoms Performance: 1.577 ns/day, 15.215 hours/ns, 18.257 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.34 | 54.34 | 54.34 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058144 | 0.058144 | 0.058144 | 0.0 | 0.11 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.35612 | 0.35612 | 0.35612 | 0.0 | 0.65 Other | | 0.01894 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5844 ave 5844 max 5844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532026 ave 532026 max 532026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532026 Ave neighs/atom = 133.006 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.308956766954, Press = -1.24998931688181 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13715.759 -13715.759 -13878.942 -13878.942 315.6881 315.6881 47280.485 47280.485 -710.9304 -710.9304 35000 -13716.642 -13716.642 -13880.785 -13880.785 317.54658 317.54658 47273.687 47273.687 -799.52126 -799.52126 Loop time of 54.3232 on 1 procs for 1000 steps with 4000 atoms Performance: 1.590 ns/day, 15.090 hours/ns, 18.408 timesteps/s 50.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.889 | 53.889 | 53.889 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058107 | 0.058107 | 0.058107 | 0.0 | 0.11 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.33667 | 0.33667 | 0.33667 | 0.0 | 0.62 Other | | 0.03903 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843 ave 5843 max 5843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 531976 ave 531976 max 531976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 531976 Ave neighs/atom = 132.994 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.33086711438, Press = -1.98394095519111 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13716.642 -13716.642 -13880.785 -13880.785 317.54658 317.54658 47273.687 47273.687 -799.52126 -799.52126 36000 -13718.699 -13718.699 -13881.242 -13881.242 314.45066 314.45066 47254.719 47254.719 -235.7456 -235.7456 Loop time of 49.9989 on 1 procs for 1000 steps with 4000 atoms Performance: 1.728 ns/day, 13.889 hours/ns, 20.000 timesteps/s 55.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.535 | 49.535 | 49.535 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058013 | 0.058013 | 0.058013 | 0.0 | 0.12 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.36676 | 0.36676 | 0.36676 | 0.0 | 0.73 Other | | 0.0392 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843 ave 5843 max 5843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532186 ave 532186 max 532186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532186 Ave neighs/atom = 133.047 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.384331164517, Press = -1.7952115468604 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -13718.699 -13718.699 -13881.242 -13881.242 314.45066 314.45066 47254.719 47254.719 -235.7456 -235.7456 37000 -13715.782 -13715.782 -13877.1 -13877.1 312.0795 312.0795 47213.525 47213.525 1373.5187 1373.5187 Loop time of 60.5579 on 1 procs for 1000 steps with 4000 atoms Performance: 1.427 ns/day, 16.822 hours/ns, 16.513 timesteps/s 45.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.154 | 60.154 | 60.154 | 0.0 | 99.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078101 | 0.078101 | 0.078101 | 0.0 | 0.13 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.28686 | 0.28686 | 0.28686 | 0.0 | 0.47 Other | | 0.03919 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843 ave 5843 max 5843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532482 ave 532482 max 532482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532482 Ave neighs/atom = 133.12 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.392334013891, Press = -0.912997095768754 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -13715.782 -13715.782 -13877.1 -13877.1 312.0795 312.0795 47213.525 47213.525 1373.5187 1373.5187 38000 -13718.097 -13718.097 -13878.563 -13878.563 310.43263 310.43263 47214.156 47214.156 1170.1799 1170.1799 Loop time of 62.501 on 1 procs for 1000 steps with 4000 atoms Performance: 1.382 ns/day, 17.361 hours/ns, 16.000 timesteps/s 44.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.897 | 61.897 | 61.897 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14436 | 0.14436 | 0.14436 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.42011 | 0.42011 | 0.42011 | 0.0 | 0.67 Other | | 0.03901 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5852 ave 5852 max 5852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532332 ave 532332 max 532332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532332 Ave neighs/atom = 133.083 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.452542388492, Press = 0.960324329314993 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -13718.097 -13718.097 -13878.563 -13878.563 310.43263 310.43263 47214.156 47214.156 1170.1799 1170.1799 39000 -13715.311 -13715.311 -13876.412 -13876.412 311.66192 311.66192 47296.237 47296.237 -861.02074 -861.02074 Loop time of 60.0762 on 1 procs for 1000 steps with 4000 atoms Performance: 1.438 ns/day, 16.688 hours/ns, 16.646 timesteps/s 46.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.653 | 59.653 | 59.653 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058036 | 0.058036 | 0.058036 | 0.0 | 0.10 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.30589 | 0.30589 | 0.30589 | 0.0 | 0.51 Other | | 0.0591 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842 ave 5842 max 5842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532468 ave 532468 max 532468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532468 Ave neighs/atom = 133.117 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.461602185258, Press = 0.224588707107852 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -13715.311 -13715.311 -13876.412 -13876.412 311.66192 311.66192 47296.237 47296.237 -861.02074 -861.02074 40000 -13715.381 -13715.381 -13877.311 -13877.311 313.26389 313.26389 47299.79 47299.79 -1025.6015 -1025.6015 Loop time of 59.066 on 1 procs for 1000 steps with 4000 atoms Performance: 1.463 ns/day, 16.407 hours/ns, 16.930 timesteps/s 46.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.582 | 58.582 | 58.582 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098166 | 0.098166 | 0.098166 | 0.0 | 0.17 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.30635 | 0.30635 | 0.30635 | 0.0 | 0.52 Other | | 0.07915 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843 ave 5843 max 5843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 531852 ave 531852 max 531852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 531852 Ave neighs/atom = 132.963 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.447754895979, Press = -1.27912965705345 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -13715.381 -13715.381 -13877.311 -13877.311 313.26389 313.26389 47299.79 47299.79 -1025.6015 -1025.6015 41000 -13720.623 -13720.623 -13878.286 -13878.286 305.00934 305.00934 47275.762 47275.762 -610.19229 -610.19229 Loop time of 55.7891 on 1 procs for 1000 steps with 4000 atoms Performance: 1.549 ns/day, 15.497 hours/ns, 17.925 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.319 | 55.319 | 55.319 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078215 | 0.078215 | 0.078215 | 0.0 | 0.14 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.29641 | 0.29641 | 0.29641 | 0.0 | 0.53 Other | | 0.09562 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842 ave 5842 max 5842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532046 ave 532046 max 532046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532046 Ave neighs/atom = 133.012 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.41237233923, Press = -1.53789223405755 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -13720.623 -13720.623 -13878.286 -13878.286 305.00934 305.00934 47275.762 47275.762 -610.19229 -610.19229 42000 -13714.806 -13714.806 -13876.73 -13876.73 313.25217 313.25217 47247.307 47247.307 461.24136 461.24136 Loop time of 55.1703 on 1 procs for 1000 steps with 4000 atoms Performance: 1.566 ns/day, 15.325 hours/ns, 18.126 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.727 | 54.727 | 54.727 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097813 | 0.097813 | 0.097813 | 0.0 | 0.18 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.32624 | 0.32624 | 0.32624 | 0.0 | 0.59 Other | | 0.01899 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5844 ave 5844 max 5844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532096 ave 532096 max 532096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532096 Ave neighs/atom = 133.024 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.408720397434, Press = -2.67794381141715 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -13714.806 -13714.806 -13876.73 -13876.73 313.25217 313.25217 47247.307 47247.307 461.24136 461.24136 43000 -13717.324 -13717.324 -13882.688 -13882.688 319.90751 319.90751 47128.594 47128.594 3138.8467 3138.8467 Loop time of 52.2746 on 1 procs for 1000 steps with 4000 atoms Performance: 1.653 ns/day, 14.521 hours/ns, 19.130 timesteps/s 52.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.822 | 51.822 | 51.822 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098186 | 0.098186 | 0.098186 | 0.0 | 0.19 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.31581 | 0.31581 | 0.31581 | 0.0 | 0.60 Other | | 0.0389 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5844 ave 5844 max 5844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 531952 ave 531952 max 531952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 531952 Ave neighs/atom = 132.988 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.448377240757, Press = -2.16187577038495 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -13717.324 -13717.324 -13882.688 -13882.688 319.90751 319.90751 47128.594 47128.594 3138.8467 3138.8467 44000 -13712.554 -13712.554 -13875.726 -13875.726 315.6676 315.6676 47202.171 47202.171 1935.3347 1935.3347 Loop time of 52.0421 on 1 procs for 1000 steps with 4000 atoms Performance: 1.660 ns/day, 14.456 hours/ns, 19.215 timesteps/s 53.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.65 | 51.65 | 51.65 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057542 | 0.057542 | 0.057542 | 0.0 | 0.11 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.29575 | 0.29575 | 0.29575 | 0.0 | 0.57 Other | | 0.03898 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5845 ave 5845 max 5845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532972 ave 532972 max 532972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532972 Ave neighs/atom = 133.243 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.472312055389, Press = -0.158979839886004 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -13712.554 -13712.554 -13875.726 -13875.726 315.6676 315.6676 47202.171 47202.171 1935.3347 1935.3347 45000 -13716.129 -13716.129 -13877.575 -13877.575 312.32677 312.32677 47273.506 47273.506 -356.71823 -356.71823 Loop time of 49.4908 on 1 procs for 1000 steps with 4000 atoms Performance: 1.746 ns/day, 13.747 hours/ns, 20.206 timesteps/s 55.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.059 | 49.059 | 49.059 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077709 | 0.077709 | 0.077709 | 0.0 | 0.16 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.2956 | 0.2956 | 0.2956 | 0.0 | 0.60 Other | | 0.05893 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843 ave 5843 max 5843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532346 ave 532346 max 532346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532346 Ave neighs/atom = 133.087 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.437822933706, Press = 0.192153233470831 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -13716.129 -13716.129 -13877.575 -13877.575 312.32677 312.32677 47273.506 47273.506 -356.71823 -356.71823 46000 -13721.483 -13721.483 -13881.52 -13881.52 309.60162 309.60162 47304.168 47304.168 -1706.2202 -1706.2202 Loop time of 52.5835 on 1 procs for 1000 steps with 4000 atoms Performance: 1.643 ns/day, 14.607 hours/ns, 19.017 timesteps/s 52.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.099 | 52.099 | 52.099 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058061 | 0.058061 | 0.058061 | 0.0 | 0.11 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.39762 | 0.39762 | 0.39762 | 0.0 | 0.76 Other | | 0.02904 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532038 ave 532038 max 532038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532038 Ave neighs/atom = 133.01 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.401623158205, Press = -1.16133358486361 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -13721.483 -13721.483 -13881.52 -13881.52 309.60162 309.60162 47304.168 47304.168 -1706.2202 -1706.2202 47000 -13714.496 -13714.496 -13878.186 -13878.186 316.6684 316.6684 47268.678 47268.678 -167.68017 -167.68017 Loop time of 56.2286 on 1 procs for 1000 steps with 4000 atoms Performance: 1.537 ns/day, 15.619 hours/ns, 17.785 timesteps/s 48.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.797 | 55.797 | 55.797 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077722 | 0.077722 | 0.077722 | 0.0 | 0.14 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.31478 | 0.31478 | 0.31478 | 0.0 | 0.56 Other | | 0.03887 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843 ave 5843 max 5843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532480 ave 532480 max 532480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532480 Ave neighs/atom = 133.12 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.378895148809, Press = -1.41925630566408 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -13714.496 -13714.496 -13878.186 -13878.186 316.6684 316.6684 47268.678 47268.678 -167.68017 -167.68017 48000 -13718.098 -13718.098 -13880.065 -13880.065 313.33775 313.33775 47241.264 47241.264 331.6321 331.6321 Loop time of 57.2892 on 1 procs for 1000 steps with 4000 atoms Performance: 1.508 ns/day, 15.914 hours/ns, 17.455 timesteps/s 48.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.937 | 56.937 | 56.937 | 0.0 | 99.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098161 | 0.098161 | 0.098161 | 0.0 | 0.17 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.23514 | 0.23514 | 0.23514 | 0.0 | 0.41 Other | | 0.01887 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842 ave 5842 max 5842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532416 ave 532416 max 532416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532416 Ave neighs/atom = 133.104 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.388057994661, Press = -0.849749300103835 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -13718.098 -13718.098 -13880.065 -13880.065 313.33775 313.33775 47241.264 47241.264 331.6321 331.6321 49000 -13721.334 -13721.334 -13880.846 -13880.846 308.58563 308.58563 47243.618 47243.618 89.473431 89.473431 Loop time of 60.6107 on 1 procs for 1000 steps with 4000 atoms Performance: 1.425 ns/day, 16.836 hours/ns, 16.499 timesteps/s 45.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.117 | 60.117 | 60.117 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058069 | 0.058069 | 0.058069 | 0.0 | 0.10 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.35678 | 0.35678 | 0.35678 | 0.0 | 0.59 Other | | 0.07914 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532366 ave 532366 max 532366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532366 Ave neighs/atom = 133.091 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.394215429881, Press = -0.556139212955637 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -13721.334 -13721.334 -13880.846 -13880.846 308.58563 308.58563 47243.618 47243.618 89.473431 89.473431 50000 -13717.547 -13717.547 -13879.737 -13879.737 313.76669 313.76669 47292.147 47292.147 -1038.1296 -1038.1296 Loop time of 59.5603 on 1 procs for 1000 steps with 4000 atoms Performance: 1.451 ns/day, 16.545 hours/ns, 16.790 timesteps/s 46.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.005 | 59.005 | 59.005 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13847 | 0.13847 | 0.13847 | 0.0 | 0.23 Output | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.00 Modify | 0.35719 | 0.35719 | 0.35719 | 0.0 | 0.60 Other | | 0.05941 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5845 ave 5845 max 5845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532604 ave 532604 max 532604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532604 Ave neighs/atom = 133.151 Neighbor list builds = 0 Dangerous builds = 0 if "${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 47255.27903239 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0