# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 2.8822117894887933*${_u_distance} variable latticeconst_converted equal 2.8822117894887933*1 lattice bcc ${latticeconst_converted} lattice bcc 2.88221178948879 Lattice spacing in x,y,z = 2.88221 2.88221 2.88221 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (28.8221 28.8221 28.8221) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.00026989 secs variable mass_converted equal 51.9961*${_u_mass} variable mass_converted equal 51.9961*1 # specify which KIM Model to use pair_style kim EAM_Dynamo_BonnyCastinTerentyev_2013_FeNiCr__MO_763197941039_000 pair_coeff * * Cr mass 1 ${mass_converted} mass 1 51.9961 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 23942.9506780177 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23942.9506780177/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23942.9506780177/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 23942.9506780177/(1*1*${_u_distance}) variable V0_metal equal 23942.9506780177/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 23942.9506780177*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 23942.9506780177 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 333.15*${_u_temperature} variable temp_converted equal 333.15*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 333.15 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 333.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "333.15 - 0.2" variable T_up equal "333.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.18 ghost atom cutoff = 7.18 binsize = 3.59, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.18 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -8120.6147 -8120.6147 -8206.6977 -8206.6977 333.15 333.15 23942.951 23942.951 3840.257 3840.257 1000 -8106.2864 -8106.2864 -8195.1707 -8195.1707 343.9914 343.9914 23021.125 23021.125 351.16839 351.16839 Loop time of 8.37745 on 1 procs for 1000 steps with 2000 atoms Performance: 10.313 ns/day, 2.327 hours/ns, 119.368 timesteps/s 67.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1363 | 8.1363 | 8.1363 | 0.0 | 97.12 Neigh | 0.04304 | 0.04304 | 0.04304 | 0.0 | 0.51 Comm | 0.088245 | 0.088245 | 0.088245 | 0.0 | 1.05 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.098617 | 0.098617 | 0.098617 | 0.0 | 1.18 Other | | 0.01121 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4833 ave 4833 max 4833 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: 273658 ave 273658 max 273658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273658 Ave neighs/atom = 136.829 Neighbor list builds = 3 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.141 | 4.141 | 4.141 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -8106.2864 -8106.2864 -8195.1707 -8195.1707 343.9914 343.9914 23021.125 23021.125 351.16839 351.16839 2000 -8132.7631 -8132.7631 -8217.6027 -8217.6027 328.33768 328.33768 22841.943 22841.943 -293.06588 -293.06588 Loop time of 7.78011 on 1 procs for 1000 steps with 2000 atoms Performance: 11.105 ns/day, 2.161 hours/ns, 128.533 timesteps/s 73.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.572 | 7.572 | 7.572 | 0.0 | 97.33 Neigh | 0.046111 | 0.046111 | 0.046111 | 0.0 | 0.59 Comm | 0.029724 | 0.029724 | 0.029724 | 0.0 | 0.38 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.10037 | 0.10037 | 0.10037 | 0.0 | 1.29 Other | | 0.03183 | | | 0.41 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4848 ave 4848 max 4848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275958 ave 275958 max 275958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275958 Ave neighs/atom = 137.979 Neighbor list builds = 3 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.141 | 4.141 | 4.141 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -8132.7631 -8132.7631 -8217.6027 -8217.6027 328.33768 328.33768 22841.943 22841.943 -293.06588 -293.06588 3000 -8127.5223 -8127.5223 -8215.1013 -8215.1013 338.93991 338.93991 22825.135 22825.135 600.84512 600.84512 Loop time of 6.65493 on 1 procs for 1000 steps with 2000 atoms Performance: 12.983 ns/day, 1.849 hours/ns, 150.265 timesteps/s 81.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5151 | 6.5151 | 6.5151 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029281 | 0.029281 | 0.029281 | 0.0 | 0.44 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.098691 | 0.098691 | 0.098691 | 0.0 | 1.48 Other | | 0.0118 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4866 ave 4866 max 4866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275380 ave 275380 max 275380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275380 Ave neighs/atom = 137.69 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.141 | 4.141 | 4.141 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -8127.5223 -8127.5223 -8215.1013 -8215.1013 338.93991 338.93991 22825.135 22825.135 600.84512 600.84512 4000 -8132.6021 -8132.6021 -8217.4417 -8217.4417 328.33806 328.33806 22826.7 22826.7 -146.879 -146.879 Loop time of 6.1707 on 1 procs for 1000 steps with 2000 atoms Performance: 14.002 ns/day, 1.714 hours/ns, 162.056 timesteps/s 89.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0329 | 6.0329 | 6.0329 | 0.0 | 97.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029707 | 0.029707 | 0.029707 | 0.0 | 0.48 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.095429 | 0.095429 | 0.095429 | 0.0 | 1.55 Other | | 0.01266 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4862 ave 4862 max 4862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276168 ave 276168 max 276168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276168 Ave neighs/atom = 138.084 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.141 | 4.141 | 4.141 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -8132.6021 -8132.6021 -8217.4417 -8217.4417 328.33806 328.33806 22826.7 22826.7 -146.879 -146.879 5000 -8132.6288 -8132.6288 -8217.7432 -8217.7432 329.40168 329.40168 22804.951 22804.951 171.92988 171.92988 Loop time of 7.06594 on 1 procs for 1000 steps with 2000 atoms Performance: 12.228 ns/day, 1.963 hours/ns, 141.524 timesteps/s 75.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9251 | 6.9251 | 6.9251 | 0.0 | 98.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029257 | 0.029257 | 0.029257 | 0.0 | 0.41 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.099749 | 0.099749 | 0.099749 | 0.0 | 1.41 Other | | 0.01181 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4838 ave 4838 max 4838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275768 ave 275768 max 275768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275768 Ave neighs/atom = 137.884 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 334.103603723317, Press = 310.042546341763 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.141 | 4.141 | 4.141 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -8132.6288 -8132.6288 -8217.7432 -8217.7432 329.40168 329.40168 22804.951 22804.951 171.92988 171.92988 6000 -8130.944 -8130.944 -8218.701 -8218.701 339.62874 339.62874 22843.242 22843.242 -2260.6439 -2260.6439 Loop time of 9.88597 on 1 procs for 1000 steps with 2000 atoms Performance: 8.740 ns/day, 2.746 hours/ns, 101.153 timesteps/s 54.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6042 | 9.6042 | 9.6042 | 0.0 | 97.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088943 | 0.088943 | 0.088943 | 0.0 | 0.90 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.18134 | 0.18134 | 0.18134 | 0.0 | 1.83 Other | | 0.01141 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4850 ave 4850 max 4850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276228 ave 276228 max 276228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276228 Ave neighs/atom = 138.114 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.868540884014, Press = 151.377413368321 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.141 | 4.141 | 4.141 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -8130.944 -8130.944 -8218.701 -8218.701 339.62874 339.62874 22843.242 22843.242 -2260.6439 -2260.6439 7000 -8133.7518 -8133.7518 -8221.5097 -8221.5097 339.63223 339.63223 22799.106 22799.106 -464.46873 -464.46873 Loop time of 9.86082 on 1 procs for 1000 steps with 2000 atoms Performance: 8.762 ns/day, 2.739 hours/ns, 101.411 timesteps/s 53.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5784 | 9.5784 | 9.5784 | 0.0 | 97.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028407 | 0.028407 | 0.028407 | 0.0 | 0.29 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.20249 | 0.20249 | 0.20249 | 0.0 | 2.05 Other | | 0.05151 | | | 0.52 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4858 ave 4858 max 4858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275418 ave 275418 max 275418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275418 Ave neighs/atom = 137.709 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.767583707265, Press = -42.9051567559188 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.141 | 4.141 | 4.141 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -8133.7518 -8133.7518 -8221.5097 -8221.5097 339.63223 339.63223 22799.106 22799.106 -464.46873 -464.46873 8000 -8134.2275 -8134.2275 -8218.1359 -8218.1359 324.73441 324.73441 22812.411 22812.411 170.34385 170.34385 Loop time of 8.4536 on 1 procs for 1000 steps with 2000 atoms Performance: 10.221 ns/day, 2.348 hours/ns, 118.293 timesteps/s 64.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2703 | 8.2703 | 8.2703 | 0.0 | 97.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049004 | 0.049004 | 0.049004 | 0.0 | 0.58 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.12273 | 0.12273 | 0.12273 | 0.0 | 1.45 Other | | 0.01154 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4865 ave 4865 max 4865 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275994 ave 275994 max 275994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275994 Ave neighs/atom = 137.997 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.865790223354, Press = 36.4860336572676 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.141 | 4.141 | 4.141 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -8134.2275 -8134.2275 -8218.1359 -8218.1359 324.73441 324.73441 22812.411 22812.411 170.34385 170.34385 9000 -8131.0953 -8131.0953 -8218.2066 -8218.2066 337.12981 337.12981 22837.466 22837.466 -861.06196 -861.06196 Loop time of 9.67681 on 1 procs for 1000 steps with 2000 atoms Performance: 8.929 ns/day, 2.688 hours/ns, 103.340 timesteps/s 55.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4754 | 9.4754 | 9.4754 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048402 | 0.048402 | 0.048402 | 0.0 | 0.50 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.14154 | 0.14154 | 0.14154 | 0.0 | 1.46 Other | | 0.01147 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4848 ave 4848 max 4848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275690 ave 275690 max 275690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275690 Ave neighs/atom = 137.845 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.566826486635, Press = 11.1482217138405 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.141 | 4.141 | 4.141 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -8131.0953 -8131.0953 -8218.2066 -8218.2066 337.12981 337.12981 22837.466 22837.466 -861.06196 -861.06196 10000 -8131.3476 -8131.3476 -8219.1013 -8219.1013 339.61596 339.61596 22798.314 22798.314 935.98255 935.98255 Loop time of 9.62766 on 1 procs for 1000 steps with 2000 atoms Performance: 8.974 ns/day, 2.674 hours/ns, 103.867 timesteps/s 55.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4466 | 9.4466 | 9.4466 | 0.0 | 98.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048467 | 0.048467 | 0.048467 | 0.0 | 0.50 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.12111 | 0.12111 | 0.12111 | 0.0 | 1.26 Other | | 0.01142 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4852 ave 4852 max 4852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275704 ave 275704 max 275704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275704 Ave neighs/atom = 137.852 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.899951714992, Press = -5.28062803107078 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.141 | 4.141 | 4.141 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -8131.3476 -8131.3476 -8219.1013 -8219.1013 339.61596 339.61596 22798.314 22798.314 935.98255 935.98255 11000 -8127.3631 -8127.3631 -8216.8783 -8216.8783 346.4331 346.4331 22798.11 22798.11 1768.4093 1768.4093 Loop time of 9.9817 on 1 procs for 1000 steps with 2000 atoms Performance: 8.656 ns/day, 2.773 hours/ns, 100.183 timesteps/s 53.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7005 | 9.7005 | 9.7005 | 0.0 | 97.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028464 | 0.028464 | 0.028464 | 0.0 | 0.29 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.22128 | 0.22128 | 0.22128 | 0.0 | 2.22 Other | | 0.03141 | | | 0.31 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4850 ave 4850 max 4850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275918 ave 275918 max 275918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275918 Ave neighs/atom = 137.959 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.657839051842, Press = 14.5576245575651 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.141 | 4.141 | 4.141 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -8127.3631 -8127.3631 -8216.8783 -8216.8783 346.4331 346.4331 22798.11 22798.11 1768.4093 1768.4093 12000 -8133.0763 -8133.0763 -8218.9268 -8218.9268 332.25038 332.25038 22825.371 22825.371 -1011.2835 -1011.2835 Loop time of 8.81695 on 1 procs for 1000 steps with 2000 atoms Performance: 9.799 ns/day, 2.449 hours/ns, 113.418 timesteps/s 62.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6346 | 8.6346 | 8.6346 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028799 | 0.028799 | 0.028799 | 0.0 | 0.33 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.14195 | 0.14195 | 0.14195 | 0.0 | 1.61 Other | | 0.01153 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4847 ave 4847 max 4847 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275944 ave 275944 max 275944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275944 Ave neighs/atom = 137.972 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.829052071935, Press = 1.27563598139088 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.141 | 4.141 | 4.141 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -8133.0763 -8133.0763 -8218.9268 -8218.9268 332.25038 332.25038 22825.371 22825.371 -1011.2835 -1011.2835 13000 -8128.0169 -8128.0169 -8217.6784 -8217.6784 346.99948 346.99948 22793.19 22793.19 1274.3168 1274.3168 Loop time of 9.27958 on 1 procs for 1000 steps with 2000 atoms Performance: 9.311 ns/day, 2.578 hours/ns, 107.764 timesteps/s 57.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9986 | 8.9986 | 8.9986 | 0.0 | 96.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068398 | 0.068398 | 0.068398 | 0.0 | 0.74 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.20119 | 0.20119 | 0.20119 | 0.0 | 2.17 Other | | 0.01135 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4837 ave 4837 max 4837 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275584 ave 275584 max 275584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275584 Ave neighs/atom = 137.792 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 334.143267459409, Press = 6.17835955156471 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.141 | 4.141 | 4.141 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -8128.0169 -8128.0169 -8217.6784 -8217.6784 346.99948 346.99948 22793.19 22793.19 1274.3168 1274.3168 14000 -8132.1404 -8132.1404 -8218.9857 -8218.9857 336.10033 336.10033 22810.039 22810.039 -1092.5933 -1092.5933 Loop time of 10.4959 on 1 procs for 1000 steps with 2000 atoms Performance: 8.232 ns/day, 2.916 hours/ns, 95.276 timesteps/s 51.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.313 | 10.313 | 10.313 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028829 | 0.028829 | 0.028829 | 0.0 | 0.27 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.1425 | 0.1425 | 0.1425 | 0.0 | 1.36 Other | | 0.01148 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4846 ave 4846 max 4846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275800 ave 275800 max 275800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275800 Ave neighs/atom = 137.9 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 334.110071322539, Press = 5.76513538810738 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.141 | 4.141 | 4.141 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -8132.1404 -8132.1404 -8218.9857 -8218.9857 336.10033 336.10033 22810.039 22810.039 -1092.5933 -1092.5933 15000 -8129.1252 -8129.1252 -8216.0431 -8216.0431 336.38126 336.38126 22778.066 22778.066 2758.3455 2758.3455 Loop time of 8.8531 on 1 procs for 1000 steps with 2000 atoms Performance: 9.759 ns/day, 2.459 hours/ns, 112.955 timesteps/s 61.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6905 | 8.6905 | 8.6905 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028719 | 0.028719 | 0.028719 | 0.0 | 0.32 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.12212 | 0.12212 | 0.12212 | 0.0 | 1.38 Other | | 0.01168 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4846 ave 4846 max 4846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275800 ave 275800 max 275800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275800 Ave neighs/atom = 137.9 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.969994482446, Press = 0.680226368205313 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.141 | 4.141 | 4.141 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -8129.1252 -8129.1252 -8216.0431 -8216.0431 336.38126 336.38126 22778.066 22778.066 2758.3455 2758.3455 16000 -8133.2371 -8133.2371 -8219.1649 -8219.1649 332.54963 332.54963 22825.041 22825.041 -1336.1289 -1336.1289 Loop time of 8.87212 on 1 procs for 1000 steps with 2000 atoms Performance: 9.738 ns/day, 2.464 hours/ns, 112.713 timesteps/s 59.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6311 | 8.6311 | 8.6311 | 0.0 | 97.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048334 | 0.048334 | 0.048334 | 0.0 | 0.54 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.18135 | 0.18135 | 0.18135 | 0.0 | 2.04 Other | | 0.01131 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4849 ave 4849 max 4849 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276172 ave 276172 max 276172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276172 Ave neighs/atom = 138.086 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 334.091497832367, Press = 3.82271974132934 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.141 | 4.141 | 4.141 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -8133.2371 -8133.2371 -8219.1649 -8219.1649 332.54963 332.54963 22825.041 22825.041 -1336.1289 -1336.1289 17000 -8131.7474 -8131.7474 -8217.1835 -8217.1835 330.64624 330.64624 22772.044 22772.044 2873.2298 2873.2298 Loop time of 10.7395 on 1 procs for 1000 steps with 2000 atoms Performance: 8.045 ns/day, 2.983 hours/ns, 93.114 timesteps/s 49.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.518 | 10.518 | 10.518 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068474 | 0.068474 | 0.068474 | 0.0 | 0.64 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.14186 | 0.14186 | 0.14186 | 0.0 | 1.32 Other | | 0.01147 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4842 ave 4842 max 4842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275676 ave 275676 max 275676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275676 Ave neighs/atom = 137.838 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 334.000458987536, Press = -2.82886458213776 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.141 | 4.141 | 4.141 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -8131.7474 -8131.7474 -8217.1835 -8217.1835 330.64624 330.64624 22772.044 22772.044 2873.2298 2873.2298 18000 -8135.5822 -8135.5822 -8218.7978 -8218.7978 322.05279 322.05279 22821.046 22821.046 -1284.5325 -1284.5325 Loop time of 10.1854 on 1 procs for 1000 steps with 2000 atoms Performance: 8.483 ns/day, 2.829 hours/ns, 98.180 timesteps/s 53.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9028 | 9.9028 | 9.9028 | 0.0 | 97.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028854 | 0.028854 | 0.028854 | 0.0 | 0.28 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.22211 | 0.22211 | 0.22211 | 0.0 | 2.18 Other | | 0.03156 | | | 0.31 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4855 ave 4855 max 4855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276222 ave 276222 max 276222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276222 Ave neighs/atom = 138.111 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.882117272879, Press = 5.25554246196145 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.141 | 4.141 | 4.141 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -8135.5822 -8135.5822 -8218.7978 -8218.7978 322.05279 322.05279 22821.046 22821.046 -1284.5325 -1284.5325 19000 -8131.4532 -8131.4532 -8216.19 -8216.19 327.94019 327.94019 22829.642 22829.642 -969.1736 -969.1736 Loop time of 8.97885 on 1 procs for 1000 steps with 2000 atoms Performance: 9.623 ns/day, 2.494 hours/ns, 111.373 timesteps/s 58.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7569 | 8.7569 | 8.7569 | 0.0 | 97.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048391 | 0.048391 | 0.048391 | 0.0 | 0.54 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14094 | 0.14094 | 0.14094 | 0.0 | 1.57 Other | | 0.03256 | | | 0.36 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4872 ave 4872 max 4872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275564 ave 275564 max 275564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275564 Ave neighs/atom = 137.782 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.659585085926, Press = 5.70992428156321 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.141 | 4.141 | 4.141 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -8131.4532 -8131.4532 -8216.19 -8216.19 327.94019 327.94019 22829.642 22829.642 -969.1736 -969.1736 20000 -8135.8948 -8135.8948 -8221.2866 -8221.2866 330.47478 330.47478 22791.473 22791.473 89.181783 89.181783 Loop time of 9.21978 on 1 procs for 1000 steps with 2000 atoms Performance: 9.371 ns/day, 2.561 hours/ns, 108.462 timesteps/s 57.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0387 | 9.0387 | 9.0387 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068364 | 0.068364 | 0.068364 | 0.0 | 0.74 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.10122 | 0.10122 | 0.10122 | 0.0 | 1.10 Other | | 0.0115 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4855 ave 4855 max 4855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275480 ave 275480 max 275480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275480 Ave neighs/atom = 137.74 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.45753301627, Press = -9.07913531917345 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.141 | 4.141 | 4.141 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -8135.8948 -8135.8948 -8221.2866 -8221.2866 330.47478 330.47478 22791.473 22791.473 89.181783 89.181783 21000 -8134.085 -8134.085 -8219.8164 -8219.8164 331.78953 331.78953 22765.707 22765.707 2127.6794 2127.6794 Loop time of 9.24374 on 1 procs for 1000 steps with 2000 atoms Performance: 9.347 ns/day, 2.568 hours/ns, 108.181 timesteps/s 57.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0009 | 9.0009 | 9.0009 | 0.0 | 97.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028979 | 0.028979 | 0.028979 | 0.0 | 0.31 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.20222 | 0.20222 | 0.20222 | 0.0 | 2.19 Other | | 0.01165 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4855 ave 4855 max 4855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275818 ave 275818 max 275818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275818 Ave neighs/atom = 137.909 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.420529379931, Press = 5.5248095669817 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.141 | 4.141 | 4.141 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -8134.085 -8134.085 -8219.8164 -8219.8164 331.78953 331.78953 22765.707 22765.707 2127.6794 2127.6794 22000 -8133.056 -8133.056 -8218.9179 -8218.9179 332.29461 332.29461 22799.271 22799.271 -136.43593 -136.43593 Loop time of 8.85186 on 1 procs for 1000 steps with 2000 atoms Performance: 9.761 ns/day, 2.459 hours/ns, 112.971 timesteps/s 60.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6502 | 8.6502 | 8.6502 | 0.0 | 97.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02833 | 0.02833 | 0.02833 | 0.0 | 0.32 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.14155 | 0.14155 | 0.14155 | 0.0 | 1.60 Other | | 0.03172 | | | 0.36 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4830 ave 4830 max 4830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276238 ave 276238 max 276238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276238 Ave neighs/atom = 138.119 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.461570018362, Press = 3.30339230975215 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.141 | 4.141 | 4.141 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -8133.056 -8133.056 -8218.9179 -8218.9179 332.29461 332.29461 22799.271 22799.271 -136.43593 -136.43593 23000 -8130.3603 -8130.3603 -8217.7736 -8217.7736 338.29836 338.29836 22801.66 22801.66 -59.343948 -59.343948 Loop time of 8.6009 on 1 procs for 1000 steps with 2000 atoms Performance: 10.045 ns/day, 2.389 hours/ns, 116.267 timesteps/s 60.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4612 | 8.4612 | 8.4612 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027968 | 0.027968 | 0.027968 | 0.0 | 0.33 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.10043 | 0.10043 | 0.10043 | 0.0 | 1.17 Other | | 0.01125 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4837 ave 4837 max 4837 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275794 ave 275794 max 275794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275794 Ave neighs/atom = 137.897 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.415211637974, Press = 1.09489026392308 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.141 | 4.141 | 4.141 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -8130.3603 -8130.3603 -8217.7736 -8217.7736 338.29836 338.29836 22801.66 22801.66 -59.343948 -59.343948 24000 -8133.0615 -8133.0615 -8219.38 -8219.38 334.06164 334.06164 22805.673 22805.673 -753.46827 -753.46827 Loop time of 8.14289 on 1 procs for 1000 steps with 2000 atoms Performance: 10.610 ns/day, 2.262 hours/ns, 122.806 timesteps/s 63.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9847 | 7.9847 | 7.9847 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02768 | 0.02768 | 0.02768 | 0.0 | 0.34 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.11931 | 0.11931 | 0.11931 | 0.0 | 1.47 Other | | 0.01116 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4838 ave 4838 max 4838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275702 ave 275702 max 275702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275702 Ave neighs/atom = 137.851 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.515753685025, Press = 3.46043811089325 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.141 | 4.141 | 4.141 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -8133.0615 -8133.0615 -8219.38 -8219.38 334.06164 334.06164 22805.673 22805.673 -753.46827 -753.46827 25000 -8135.5455 -8135.5455 -8220.6811 -8220.6811 329.48328 329.48328 22814.459 22814.459 -1146.1337 -1146.1337 Loop time of 8.24029 on 1 procs for 1000 steps with 2000 atoms Performance: 10.485 ns/day, 2.289 hours/ns, 121.355 timesteps/s 64.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1001 | 8.1001 | 8.1001 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028143 | 0.028143 | 0.028143 | 0.0 | 0.34 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.10062 | 0.10062 | 0.10062 | 0.0 | 1.22 Other | | 0.01139 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4845 ave 4845 max 4845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275648 ave 275648 max 275648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275648 Ave neighs/atom = 137.824 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.400670942554, Press = 0.264648471656125 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.141 | 4.141 | 4.141 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -8135.5455 -8135.5455 -8220.6811 -8220.6811 329.48328 329.48328 22814.459 22814.459 -1146.1337 -1146.1337 26000 -8133.0656 -8133.0656 -8218.1526 -8218.1526 329.29564 329.29564 22793.186 22793.186 921.38691 921.38691 Loop time of 9.70627 on 1 procs for 1000 steps with 2000 atoms Performance: 8.901 ns/day, 2.696 hours/ns, 103.026 timesteps/s 56.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4928 | 9.4928 | 9.4928 | 0.0 | 97.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049051 | 0.049051 | 0.049051 | 0.0 | 0.51 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.15274 | 0.15274 | 0.15274 | 0.0 | 1.57 Other | | 0.01167 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4865 ave 4865 max 4865 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275610 ave 275610 max 275610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275610 Ave neighs/atom = 137.805 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.349983071776, Press = 2.2016043842316 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.141 | 4.141 | 4.141 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -8133.0656 -8133.0656 -8218.1526 -8218.1526 329.29564 329.29564 22793.186 22793.186 921.38691 921.38691 27000 -8126.6471 -8126.6471 -8215.7856 -8215.7856 344.97528 344.97528 22812.396 22812.396 -34.906544 -34.906544 Loop time of 10.1542 on 1 procs for 1000 steps with 2000 atoms Performance: 8.509 ns/day, 2.821 hours/ns, 98.482 timesteps/s 52.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9536 | 9.9536 | 9.9536 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048256 | 0.048256 | 0.048256 | 0.0 | 0.48 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14098 | 0.14098 | 0.14098 | 0.0 | 1.39 Other | | 0.01132 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4839 ave 4839 max 4839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275582 ave 275582 max 275582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275582 Ave neighs/atom = 137.791 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.370581263902, Press = 1.46339187697598 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.141 | 4.141 | 4.141 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -8126.6471 -8126.6471 -8215.7856 -8215.7856 344.97528 344.97528 22812.396 22812.396 -34.906544 -34.906544 28000 -8132.8979 -8132.8979 -8219.8171 -8219.8171 336.3865 336.3865 22798.735 22798.735 90.806414 90.806414 Loop time of 8.67656 on 1 procs for 1000 steps with 2000 atoms Performance: 9.958 ns/day, 2.410 hours/ns, 115.253 timesteps/s 61.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4151 | 8.4151 | 8.4151 | 0.0 | 96.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068541 | 0.068541 | 0.068541 | 0.0 | 0.79 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.16148 | 0.16148 | 0.16148 | 0.0 | 1.86 Other | | 0.03144 | | | 0.36 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4857 ave 4857 max 4857 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275826 ave 275826 max 275826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275826 Ave neighs/atom = 137.913 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.491975309825, Press = 5.18339585352345 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.141 | 4.141 | 4.141 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -8132.8979 -8132.8979 -8219.8171 -8219.8171 336.3865 336.3865 22798.735 22798.735 90.806414 90.806414 29000 -8126.891 -8126.891 -8214.3636 -8214.3636 338.52778 338.52778 22823.557 22823.557 281.30424 281.30424 Loop time of 8.53714 on 1 procs for 1000 steps with 2000 atoms Performance: 10.120 ns/day, 2.371 hours/ns, 117.135 timesteps/s 62.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3551 | 8.3551 | 8.3551 | 0.0 | 97.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028333 | 0.028333 | 0.028333 | 0.0 | 0.33 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14232 | 0.14232 | 0.14232 | 0.0 | 1.67 Other | | 0.01134 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4840 ave 4840 max 4840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275772 ave 275772 max 275772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275772 Ave neighs/atom = 137.886 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.564224667791, Press = -0.0755911427192296 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.141 | 4.141 | 4.141 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -8126.891 -8126.891 -8214.3636 -8214.3636 338.52778 338.52778 22823.557 22823.557 281.30424 281.30424 30000 -8130.9981 -8130.9981 -8216.6734 -8216.6734 331.57211 331.57211 22801.209 22801.209 813.07125 813.07125 Loop time of 7.88368 on 1 procs for 1000 steps with 2000 atoms Performance: 10.959 ns/day, 2.190 hours/ns, 126.844 timesteps/s 68.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7021 | 7.7021 | 7.7021 | 0.0 | 97.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048437 | 0.048437 | 0.048437 | 0.0 | 0.61 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.10157 | 0.10157 | 0.10157 | 0.0 | 1.29 Other | | 0.03154 | | | 0.40 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4849 ave 4849 max 4849 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275716 ave 275716 max 275716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275716 Ave neighs/atom = 137.858 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.526810182834, Press = 3.05937497679147 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.141 | 4.141 | 4.141 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -8130.9981 -8130.9981 -8216.6734 -8216.6734 331.57211 331.57211 22801.209 22801.209 813.07125 813.07125 31000 -8135.9037 -8135.9037 -8220.623 -8220.623 327.87248 327.87248 22832.943 22832.943 -2561.4571 -2561.4571 Loop time of 7.98495 on 1 procs for 1000 steps with 2000 atoms Performance: 10.820 ns/day, 2.218 hours/ns, 125.236 timesteps/s 67.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8223 | 7.8223 | 7.8223 | 0.0 | 97.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028589 | 0.028589 | 0.028589 | 0.0 | 0.36 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.12249 | 0.12249 | 0.12249 | 0.0 | 1.53 Other | | 0.01156 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4858 ave 4858 max 4858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275818 ave 275818 max 275818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275818 Ave neighs/atom = 137.909 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.435210318895, Press = 5.64786303988537 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.141 | 4.141 | 4.141 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -8135.9037 -8135.9037 -8220.623 -8220.623 327.87248 327.87248 22832.943 22832.943 -2561.4571 -2561.4571 32000 -8131.0202 -8131.0202 -8216.3569 -8216.3569 330.2617 330.2617 22844.694 22844.694 -1871.1379 -1871.1379 Loop time of 7.73917 on 1 procs for 1000 steps with 2000 atoms Performance: 11.164 ns/day, 2.150 hours/ns, 129.213 timesteps/s 72.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5738 | 7.5738 | 7.5738 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029396 | 0.029396 | 0.029396 | 0.0 | 0.38 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.12404 | 0.12404 | 0.12404 | 0.0 | 1.60 Other | | 0.01189 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4851 ave 4851 max 4851 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275532 ave 275532 max 275532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275532 Ave neighs/atom = 137.766 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.317795703411, Press = 1.92532628817155 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.141 | 4.141 | 4.141 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -8131.0202 -8131.0202 -8216.3569 -8216.3569 330.2617 330.2617 22844.694 22844.694 -1871.1379 -1871.1379 33000 -8132.64 -8132.64 -8218.5833 -8218.5833 332.60958 332.60958 22775.481 22775.481 2585.1654 2585.1654 Loop time of 7.74472 on 1 procs for 1000 steps with 2000 atoms Performance: 11.156 ns/day, 2.151 hours/ns, 129.120 timesteps/s 65.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5474 | 7.5474 | 7.5474 | 0.0 | 97.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047334 | 0.047334 | 0.047334 | 0.0 | 0.61 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.11887 | 0.11887 | 0.11887 | 0.0 | 1.53 Other | | 0.0311 | | | 0.40 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4841 ave 4841 max 4841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275490 ave 275490 max 275490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275490 Ave neighs/atom = 137.745 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.292013723975, Press = 1.19063905251755 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.141 | 4.141 | 4.141 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -8132.64 -8132.64 -8218.5833 -8218.5833 332.60958 332.60958 22775.481 22775.481 2585.1654 2585.1654 34000 -8128.8989 -8128.8989 -8216.2831 -8216.2831 338.18559 338.18559 22841.626 22841.626 -1683.2725 -1683.2725 Loop time of 7.99609 on 1 procs for 1000 steps with 2000 atoms Performance: 10.805 ns/day, 2.221 hours/ns, 125.061 timesteps/s 64.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8371 | 7.8371 | 7.8371 | 0.0 | 98.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047682 | 0.047682 | 0.047682 | 0.0 | 0.60 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.099946 | 0.099946 | 0.099946 | 0.0 | 1.25 Other | | 0.0113 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4861 ave 4861 max 4861 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276212 ave 276212 max 276212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276212 Ave neighs/atom = 138.106 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.365237650235, Press = -0.81181729532973 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.141 | 4.141 | 4.141 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -8128.8989 -8128.8989 -8216.2831 -8216.2831 338.18559 338.18559 22841.626 22841.626 -1683.2725 -1683.2725 35000 -8130.0706 -8130.0706 -8217.1829 -8217.1829 337.13354 337.13354 22828.692 22828.692 -813.41816 -813.41816 Loop time of 8.07322 on 1 procs for 1000 steps with 2000 atoms Performance: 10.702 ns/day, 2.243 hours/ns, 123.866 timesteps/s 66.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9316 | 7.9316 | 7.9316 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028345 | 0.028345 | 0.028345 | 0.0 | 0.35 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.10166 | 0.10166 | 0.10166 | 0.0 | 1.26 Other | | 0.01161 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4835 ave 4835 max 4835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275566 ave 275566 max 275566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275566 Ave neighs/atom = 137.783 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.336969168319, Press = 1.38992347515649 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.141 | 4.141 | 4.141 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -8130.0706 -8130.0706 -8217.1829 -8217.1829 337.13354 337.13354 22828.692 22828.692 -813.41816 -813.41816 36000 -8133.5216 -8133.5216 -8217.6443 -8217.6443 325.56373 325.56373 22829.338 22829.338 -1877.6354 -1877.6354 Loop time of 8.19059 on 1 procs for 1000 steps with 2000 atoms Performance: 10.549 ns/day, 2.275 hours/ns, 122.091 timesteps/s 65.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9888 | 7.9888 | 7.9888 | 0.0 | 97.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068531 | 0.068531 | 0.068531 | 0.0 | 0.84 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.10158 | 0.10158 | 0.10158 | 0.0 | 1.24 Other | | 0.03168 | | | 0.39 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4852 ave 4852 max 4852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275346 ave 275346 max 275346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275346 Ave neighs/atom = 137.673 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.373743351508, Press = -2.58131127729704 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.141 | 4.141 | 4.141 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -8133.5216 -8133.5216 -8217.6443 -8217.6443 325.56373 325.56373 22829.338 22829.338 -1877.6354 -1877.6354 37000 -8126.1241 -8126.1241 -8212.4948 -8212.4948 334.26341 334.26341 22818.53 22818.53 1897.303 1897.303 Loop time of 8.57842 on 1 procs for 1000 steps with 2000 atoms Performance: 10.072 ns/day, 2.383 hours/ns, 116.572 timesteps/s 60.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3589 | 8.3589 | 8.3589 | 0.0 | 97.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02784 | 0.02784 | 0.02784 | 0.0 | 0.32 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.16035 | 0.16035 | 0.16035 | 0.0 | 1.87 Other | | 0.03132 | | | 0.37 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4826 ave 4826 max 4826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275428 ave 275428 max 275428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275428 Ave neighs/atom = 137.714 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.40322398041, Press = 3.52210816518801 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.141 | 4.141 | 4.141 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -8126.1241 -8126.1241 -8212.4948 -8212.4948 334.26341 334.26341 22818.53 22818.53 1897.303 1897.303 38000 -8132.6042 -8132.6042 -8218.2447 -8218.2447 331.43755 331.43755 22825.14 22825.14 -1041.5188 -1041.5188 Loop time of 6.92725 on 1 procs for 1000 steps with 2000 atoms Performance: 12.472 ns/day, 1.924 hours/ns, 144.357 timesteps/s 75.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7683 | 6.7683 | 6.7683 | 0.0 | 97.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027841 | 0.027841 | 0.027841 | 0.0 | 0.40 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.11992 | 0.11992 | 0.11992 | 0.0 | 1.73 Other | | 0.01118 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275582 ave 275582 max 275582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275582 Ave neighs/atom = 137.791 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.479293928258, Press = -0.928495677399636 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.141 | 4.141 | 4.141 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -8132.6042 -8132.6042 -8218.2447 -8218.2447 331.43755 331.43755 22825.14 22825.14 -1041.5188 -1041.5188 39000 -8130.3141 -8130.3141 -8216.6658 -8216.6658 334.18993 334.18993 22798.036 22798.036 649.74312 649.74312 Loop time of 8.41448 on 1 procs for 1000 steps with 2000 atoms Performance: 10.268 ns/day, 2.337 hours/ns, 118.843 timesteps/s 64.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2113 | 8.2113 | 8.2113 | 0.0 | 97.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04906 | 0.04906 | 0.04906 | 0.0 | 0.58 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.12244 | 0.12244 | 0.12244 | 0.0 | 1.46 Other | | 0.03161 | | | 0.38 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4851 ave 4851 max 4851 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275484 ave 275484 max 275484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275484 Ave neighs/atom = 137.742 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.459799319361, Press = 0.542377846039104 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.141 | 4.141 | 4.141 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -8130.3141 -8130.3141 -8216.6658 -8216.6658 334.18993 334.18993 22798.036 22798.036 649.74312 649.74312 40000 -8131.5221 -8131.5221 -8216.8589 -8216.8589 330.26222 330.26222 22831.909 22831.909 -625.70004 -625.70004 Loop time of 7.50177 on 1 procs for 1000 steps with 2000 atoms Performance: 11.517 ns/day, 2.084 hours/ns, 133.302 timesteps/s 70.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3006 | 7.3006 | 7.3006 | 0.0 | 97.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028003 | 0.028003 | 0.028003 | 0.0 | 0.37 Output | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.00 Modify | 0.099941 | 0.099941 | 0.099941 | 0.0 | 1.33 Other | | 0.0732 | | | 0.98 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4854 ave 4854 max 4854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275664 ave 275664 max 275664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275664 Ave neighs/atom = 137.832 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.415550525056, Press = 2.45473845432964 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.141 | 4.141 | 4.141 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -8131.5221 -8131.5221 -8216.8589 -8216.8589 330.26222 330.26222 22831.909 22831.909 -625.70004 -625.70004 41000 -8129.5524 -8129.5524 -8213.9903 -8213.9903 326.78333 326.78333 22803.26 22803.26 1098.5679 1098.5679 Loop time of 7.02158 on 1 procs for 1000 steps with 2000 atoms Performance: 12.305 ns/day, 1.950 hours/ns, 142.418 timesteps/s 72.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8839 | 6.8839 | 6.8839 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027423 | 0.027423 | 0.027423 | 0.0 | 0.39 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.098989 | 0.098989 | 0.098989 | 0.0 | 1.41 Other | | 0.0112 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275418 ave 275418 max 275418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275418 Ave neighs/atom = 137.709 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.340702746565, Press = 0.282693054692237 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.141 | 4.141 | 4.141 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -8129.5524 -8129.5524 -8213.9903 -8213.9903 326.78333 326.78333 22803.26 22803.26 1098.5679 1098.5679 42000 -8127.5078 -8127.5078 -8214.0247 -8214.0247 334.82938 334.82938 22785.117 22785.117 3009.1012 3009.1012 Loop time of 8.35401 on 1 procs for 1000 steps with 2000 atoms Performance: 10.342 ns/day, 2.321 hours/ns, 119.703 timesteps/s 65.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2118 | 8.2118 | 8.2118 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028743 | 0.028743 | 0.028743 | 0.0 | 0.34 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.10179 | 0.10179 | 0.10179 | 0.0 | 1.22 Other | | 0.01161 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4852 ave 4852 max 4852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275936 ave 275936 max 275936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275936 Ave neighs/atom = 137.968 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.367251911945, Press = 0.915650553222716 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.141 | 4.141 | 4.141 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -8127.5078 -8127.5078 -8214.0247 -8214.0247 334.82938 334.82938 22785.117 22785.117 3009.1012 3009.1012 43000 -8133.2857 -8133.2857 -8219.2157 -8219.2157 332.55768 332.55768 22814.049 22814.049 -703.02527 -703.02527 Loop time of 7.04185 on 1 procs for 1000 steps with 2000 atoms Performance: 12.270 ns/day, 1.956 hours/ns, 142.008 timesteps/s 76.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7998 | 6.7998 | 6.7998 | 0.0 | 96.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028476 | 0.028476 | 0.028476 | 0.0 | 0.40 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.18189 | 0.18189 | 0.18189 | 0.0 | 2.58 Other | | 0.03161 | | | 0.45 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4841 ave 4841 max 4841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276234 ave 276234 max 276234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276234 Ave neighs/atom = 138.117 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.428764038141, Press = 2.20637139773118 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.141 | 4.141 | 4.141 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -8133.2857 -8133.2857 -8219.2157 -8219.2157 332.55768 332.55768 22814.049 22814.049 -703.02527 -703.02527 44000 -8131.2398 -8131.2398 -8216.28 -8216.28 329.11415 329.11415 22826.507 22826.507 -574.09487 -574.09487 Loop time of 7.80001 on 1 procs for 1000 steps with 2000 atoms Performance: 11.077 ns/day, 2.167 hours/ns, 128.205 timesteps/s 68.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6191 | 7.6191 | 7.6191 | 0.0 | 97.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048242 | 0.048242 | 0.048242 | 0.0 | 0.62 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12114 | 0.12114 | 0.12114 | 0.0 | 1.55 Other | | 0.01148 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4867 ave 4867 max 4867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275622 ave 275622 max 275622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275622 Ave neighs/atom = 137.811 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.433457920423, Press = 1.30052758661339 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.141 | 4.141 | 4.141 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -8131.2398 -8131.2398 -8216.28 -8216.28 329.11415 329.11415 22826.507 22826.507 -574.09487 -574.09487 45000 -8136.3406 -8136.3406 -8222.2112 -8222.2112 332.32819 332.32819 22764.841 22764.841 2046.0933 2046.0933 Loop time of 7.35525 on 1 procs for 1000 steps with 2000 atoms Performance: 11.747 ns/day, 2.043 hours/ns, 135.957 timesteps/s 73.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1418 | 7.1418 | 7.1418 | 0.0 | 97.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049838 | 0.049838 | 0.049838 | 0.0 | 0.68 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.12213 | 0.12213 | 0.12213 | 0.0 | 1.66 Other | | 0.04147 | | | 0.56 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4850 ave 4850 max 4850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275360 ave 275360 max 275360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275360 Ave neighs/atom = 137.68 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.362377844003, Press = 1.23156357248692 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.141 | 4.141 | 4.141 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -8136.3406 -8136.3406 -8222.2112 -8222.2112 332.32819 332.32819 22764.841 22764.841 2046.0933 2046.0933 46000 -8130.0149 -8130.0149 -8218.0555 -8218.0555 340.72617 340.72617 22844.229 22844.229 -2118.1678 -2118.1678 Loop time of 7.91715 on 1 procs for 1000 steps with 2000 atoms Performance: 10.913 ns/day, 2.199 hours/ns, 126.308 timesteps/s 66.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7771 | 7.7771 | 7.7771 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048028 | 0.048028 | 0.048028 | 0.0 | 0.61 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.080346 | 0.080346 | 0.080346 | 0.0 | 1.01 Other | | 0.01167 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4843 ave 4843 max 4843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276186 ave 276186 max 276186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276186 Ave neighs/atom = 138.093 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.321045985973, Press = 0.336320699249867 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.141 | 4.141 | 4.141 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -8130.0149 -8130.0149 -8218.0555 -8218.0555 340.72617 340.72617 22844.229 22844.229 -2118.1678 -2118.1678 47000 -8132.8061 -8132.8061 -8217.3691 -8217.3691 327.2674 327.2674 22823.666 22823.666 -1237.4208 -1237.4208 Loop time of 7.77495 on 1 procs for 1000 steps with 2000 atoms Performance: 11.113 ns/day, 2.160 hours/ns, 128.618 timesteps/s 70.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5517 | 7.5517 | 7.5517 | 0.0 | 97.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08894 | 0.08894 | 0.08894 | 0.0 | 1.14 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.10264 | 0.10264 | 0.10264 | 0.0 | 1.32 Other | | 0.03169 | | | 0.41 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4838 ave 4838 max 4838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275406 ave 275406 max 275406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275406 Ave neighs/atom = 137.703 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.25298183397, Press = 1.25344819856052 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.141 | 4.141 | 4.141 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -8132.8061 -8132.8061 -8217.3691 -8217.3691 327.2674 327.2674 22823.666 22823.666 -1237.4208 -1237.4208 48000 -8126.8521 -8126.8521 -8215.2413 -8215.2413 342.07527 342.07527 22794.864 22794.864 1160.9579 1160.9579 Loop time of 7.608 on 1 procs for 1000 steps with 2000 atoms Performance: 11.356 ns/day, 2.113 hours/ns, 131.441 timesteps/s 70.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3849 | 7.3849 | 7.3849 | 0.0 | 97.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048429 | 0.048429 | 0.048429 | 0.0 | 0.64 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.16298 | 0.16298 | 0.16298 | 0.0 | 2.14 Other | | 0.01167 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4845 ave 4845 max 4845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275760 ave 275760 max 275760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275760 Ave neighs/atom = 137.88 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.269264476554, Press = 0.530744847992999 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.141 | 4.141 | 4.141 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -8126.8521 -8126.8521 -8215.2413 -8215.2413 342.07527 342.07527 22794.864 22794.864 1160.9579 1160.9579 49000 -8132.6043 -8132.6043 -8220.2492 -8220.2492 339.19505 339.19505 22813.373 22813.373 -530.70529 -530.70529 Loop time of 7.67633 on 1 procs for 1000 steps with 2000 atoms Performance: 11.255 ns/day, 2.132 hours/ns, 130.271 timesteps/s 69.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5348 | 7.5348 | 7.5348 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048638 | 0.048638 | 0.048638 | 0.0 | 0.63 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.08126 | 0.08126 | 0.08126 | 0.0 | 1.06 Other | | 0.01159 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4858 ave 4858 max 4858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275880 ave 275880 max 275880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275880 Ave neighs/atom = 137.94 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.320818162536, Press = -0.604997934886862 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.141 | 4.141 | 4.141 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -8132.6043 -8132.6043 -8220.2492 -8220.2492 339.19505 339.19505 22813.373 22813.373 -530.70529 -530.70529 50000 -8126.8986 -8126.8986 -8213.6693 -8213.6693 335.8116 335.8116 22778.585 22778.585 3066.4278 3066.4278 Loop time of 8.53492 on 1 procs for 1000 steps with 2000 atoms Performance: 10.123 ns/day, 2.371 hours/ns, 117.166 timesteps/s 62.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3839 | 8.3839 | 8.3839 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028182 | 0.028182 | 0.028182 | 0.0 | 0.33 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.11126 | 0.11126 | 0.11126 | 0.0 | 1.30 Other | | 0.01154 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4840 ave 4840 max 4840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275678 ave 275678 max 275678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275678 Ave neighs/atom = 137.839 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.387733964186, Press = 1.68164700090732 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.141 | 4.141 | 4.141 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -8126.8986 -8126.8986 -8213.6693 -8213.6693 335.8116 335.8116 22778.585 22778.585 3066.4278 3066.4278 51000 -8132.5106 -8132.5106 -8216.9019 -8216.9019 326.60318 326.60318 22838.842 22838.842 -2119.2466 -2119.2466 Loop time of 7.36007 on 1 procs for 1000 steps with 2000 atoms Performance: 11.739 ns/day, 2.044 hours/ns, 135.868 timesteps/s 72.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2186 | 7.2186 | 7.2186 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028872 | 0.028872 | 0.028872 | 0.0 | 0.39 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.1011 | 0.1011 | 0.1011 | 0.0 | 1.37 Other | | 0.0115 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4858 ave 4858 max 4858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276192 ave 276192 max 276192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276192 Ave neighs/atom = 138.096 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.414196311085, Press = 1.47768916783347 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.141 | 4.141 | 4.141 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -8132.5106 -8132.5106 -8216.9019 -8216.9019 326.60318 326.60318 22838.842 22838.842 -2119.2466 -2119.2466 52000 -8131.4247 -8131.4247 -8218.2245 -8218.2245 335.9241 335.9241 22759.455 22759.455 3106.5981 3106.5981 Loop time of 6.93471 on 1 procs for 1000 steps with 2000 atoms Performance: 12.459 ns/day, 1.926 hours/ns, 144.202 timesteps/s 76.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7941 | 6.7941 | 6.7941 | 0.0 | 97.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028153 | 0.028153 | 0.028153 | 0.0 | 0.41 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.10094 | 0.10094 | 0.10094 | 0.0 | 1.46 Other | | 0.01149 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4850 ave 4850 max 4850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275346 ave 275346 max 275346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275346 Ave neighs/atom = 137.673 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.406792468401, Press = -2.0227205753788 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.141 | 4.141 | 4.141 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -8131.4247 -8131.4247 -8218.2245 -8218.2245 335.9241 335.9241 22759.455 22759.455 3106.5981 3106.5981 53000 -8132.2024 -8132.2024 -8218.0008 -8218.0008 332.04848 332.04848 22806.054 22806.054 262.97253 262.97253 Loop time of 8.47409 on 1 procs for 1000 steps with 2000 atoms Performance: 10.196 ns/day, 2.354 hours/ns, 118.007 timesteps/s 62.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2133 | 8.2133 | 8.2133 | 0.0 | 96.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048284 | 0.048284 | 0.048284 | 0.0 | 0.57 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.18082 | 0.18082 | 0.18082 | 0.0 | 2.13 Other | | 0.03163 | | | 0.37 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4842 ave 4842 max 4842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276294 ave 276294 max 276294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276294 Ave neighs/atom = 138.147 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.407328098633, Press = 2.30649126770452 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.141 | 4.141 | 4.141 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -8132.2024 -8132.2024 -8218.0008 -8218.0008 332.04848 332.04848 22806.054 22806.054 262.97253 262.97253 54000 -8130.2294 -8130.2294 -8216.5916 -8216.5916 334.23095 334.23095 22819.637 22819.637 -533.6122 -533.6122 Loop time of 7.30658 on 1 procs for 1000 steps with 2000 atoms Performance: 11.825 ns/day, 2.030 hours/ns, 136.863 timesteps/s 74.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1434 | 7.1434 | 7.1434 | 0.0 | 97.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048518 | 0.048518 | 0.048518 | 0.0 | 0.66 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.10288 | 0.10288 | 0.10288 | 0.0 | 1.41 Other | | 0.01178 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4827 ave 4827 max 4827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275900 ave 275900 max 275900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275900 Ave neighs/atom = 137.95 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.394091326171, Press = 0.0343818920185236 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.141 | 4.141 | 4.141 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -8130.2294 -8130.2294 -8216.5916 -8216.5916 334.23095 334.23095 22819.637 22819.637 -533.6122 -533.6122 55000 -8131.9335 -8131.9335 -8219.5254 -8219.5254 338.98964 338.98964 22767.24 22767.24 2305.3286 2305.3286 Loop time of 6.53576 on 1 procs for 1000 steps with 2000 atoms Performance: 13.220 ns/day, 1.815 hours/ns, 153.004 timesteps/s 79.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.417 | 6.417 | 6.417 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027499 | 0.027499 | 0.027499 | 0.0 | 0.42 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.079865 | 0.079865 | 0.079865 | 0.0 | 1.22 Other | | 0.01135 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4846 ave 4846 max 4846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275430 ave 275430 max 275430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275430 Ave neighs/atom = 137.715 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.408887000391, Press = 0.361673146025234 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.141 | 4.141 | 4.141 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -8131.9335 -8131.9335 -8219.5254 -8219.5254 338.98964 338.98964 22767.24 22767.24 2305.3286 2305.3286 56000 -8133.5886 -8133.5886 -8218.5279 -8218.5279 328.7239 328.7239 22819.663 22819.663 -1106.1545 -1106.1545 Loop time of 6.74016 on 1 procs for 1000 steps with 2000 atoms Performance: 12.819 ns/day, 1.872 hours/ns, 148.365 timesteps/s 76.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6221 | 6.6221 | 6.6221 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027641 | 0.027641 | 0.027641 | 0.0 | 0.41 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.078996 | 0.078996 | 0.078996 | 0.0 | 1.17 Other | | 0.01133 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4873 ave 4873 max 4873 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276226 ave 276226 max 276226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276226 Ave neighs/atom = 138.113 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.429265057792, Press = 1.76601206328142 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.141 | 4.141 | 4.141 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -8133.5886 -8133.5886 -8218.5279 -8218.5279 328.7239 328.7239 22819.663 22819.663 -1106.1545 -1106.1545 57000 -8131.897 -8131.897 -8217.7068 -8217.7068 332.09273 332.09273 22827.092 22827.092 -965.31945 -965.31945 Loop time of 6.87634 on 1 procs for 1000 steps with 2000 atoms Performance: 12.565 ns/day, 1.910 hours/ns, 145.426 timesteps/s 74.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7167 | 6.7167 | 6.7167 | 0.0 | 97.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027971 | 0.027971 | 0.027971 | 0.0 | 0.41 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.12013 | 0.12013 | 0.12013 | 0.0 | 1.75 Other | | 0.01147 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4857 ave 4857 max 4857 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275434 ave 275434 max 275434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275434 Ave neighs/atom = 137.717 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.427886472207, Press = -1.77269179003055 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.141 | 4.141 | 4.141 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -8131.897 -8131.897 -8217.7068 -8217.7068 332.09273 332.09273 22827.092 22827.092 -965.31945 -965.31945 58000 -8137.5326 -8137.5326 -8223.2885 -8223.2885 331.88424 331.88424 22760.582 22760.582 1456.8526 1456.8526 Loop time of 6.45551 on 1 procs for 1000 steps with 2000 atoms Performance: 13.384 ns/day, 1.793 hours/ns, 154.906 timesteps/s 82.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3346 | 6.3346 | 6.3346 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028242 | 0.028242 | 0.028242 | 0.0 | 0.44 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.081002 | 0.081002 | 0.081002 | 0.0 | 1.25 Other | | 0.01163 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4864 ave 4864 max 4864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275746 ave 275746 max 275746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275746 Ave neighs/atom = 137.873 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.363820013208, Press = 1.15230560241617 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.141 | 4.141 | 4.141 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -8137.5326 -8137.5326 -8223.2885 -8223.2885 331.88424 331.88424 22760.582 22760.582 1456.8526 1456.8526 59000 -8131.3313 -8131.3313 -8217.5437 -8217.5437 333.65063 333.65063 22804.522 22804.522 -61.744182 -61.744182 Loop time of 6.93308 on 1 procs for 1000 steps with 2000 atoms Performance: 12.462 ns/day, 1.926 hours/ns, 144.236 timesteps/s 73.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.816 | 6.816 | 6.816 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02736 | 0.02736 | 0.02736 | 0.0 | 0.39 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.078574 | 0.078574 | 0.078574 | 0.0 | 1.13 Other | | 0.01111 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4867 ave 4867 max 4867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276206 ave 276206 max 276206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276206 Ave neighs/atom = 138.103 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.346851614422, Press = 0.213933011322262 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.141 | 4.141 | 4.141 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -8131.3313 -8131.3313 -8217.5437 -8217.5437 333.65063 333.65063 22804.522 22804.522 -61.744182 -61.744182 60000 -8133.6822 -8133.6822 -8219.249 -8219.249 331.15235 331.15235 22788.182 22788.182 1201.8188 1201.8188 Loop time of 6.68788 on 1 procs for 1000 steps with 2000 atoms Performance: 12.919 ns/day, 1.858 hours/ns, 149.524 timesteps/s 78.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5074 | 6.5074 | 6.5074 | 0.0 | 97.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04808 | 0.04808 | 0.04808 | 0.0 | 0.72 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.10103 | 0.10103 | 0.10103 | 0.0 | 1.51 Other | | 0.03138 | | | 0.47 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4843 ave 4843 max 4843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275754 ave 275754 max 275754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275754 Ave neighs/atom = 137.877 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.318922683484, Press = 1.22630689776454 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.141 | 4.141 | 4.141 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -8133.6822 -8133.6822 -8219.249 -8219.249 331.15235 331.15235 22788.182 22788.182 1201.8188 1201.8188 61000 -8136.0411 -8136.0411 -8221.1545 -8221.1545 329.39778 329.39778 22776.574 22776.574 1466.1162 1466.1162 Loop time of 6.15795 on 1 procs for 1000 steps with 2000 atoms Performance: 14.031 ns/day, 1.711 hours/ns, 162.392 timesteps/s 82.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0197 | 6.0197 | 6.0197 | 0.0 | 97.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027437 | 0.027437 | 0.027437 | 0.0 | 0.45 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.09939 | 0.09939 | 0.09939 | 0.0 | 1.61 Other | | 0.01137 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4879 ave 4879 max 4879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276118 ave 276118 max 276118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276118 Ave neighs/atom = 138.059 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${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_T333.15.out" else "print 'not_converged' file output/vol_T333.15.out" print '${V}' file output/vol_T333.15.out 22809.4798324165 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0