# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 2.851000025868416*${_u_distance} variable latticeconst_converted equal 2.851000025868416*1 lattice bcc ${latticeconst_converted} lattice bcc 2.85100002586842 Lattice spacing in x,y,z = 2.851 2.851 2.851 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (28.51 28.51 28.51) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.0173311 secs variable mass_converted equal 55.845*${_u_mass} variable mass_converted equal 55.845*1 # specify which KIM Model to use pair_style meam/c pair_coeff * * ./SM_267016608755_000-files/b'library.Fe_etesami.meam' Fe ./SM_267016608755_000-files/b'Fe_etesami.meam' Fe mass 1 ${mass_converted} mass 1 55.845 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 23173.5016817912 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23173.5016817912/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23173.5016817912/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 23173.5016817912/(1*1*${_u_distance}) variable V0_metal equal 23173.5016817912/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 23173.5016817912*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 23173.5016817912 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 293.15*${_u_temperature} variable temp_converted equal 293.15*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 293.15 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 293.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "293.15 - 0.2" variable T_up equal "293.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/c, perpetual, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Per MPI rank memory allocation (min/avg/max) = 11.38 | 11.38 | 11.38 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -8504.2527 -8504.2527 -8580 -8580 293.15 293.15 23173.502 23173.502 3491.326 3491.326 1000 -9762.0772 -9762.0772 -9833.3811 -9833.3811 275.9536 275.9536 24141.122 24141.122 509.43804 509.43804 Loop time of 74.1601 on 1 procs for 1000 steps with 2000 atoms Performance: 1.165 ns/day, 20.600 hours/ns, 13.484 timesteps/s 25.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.445 | 73.445 | 73.445 | 0.0 | 99.04 Neigh | 0.040363 | 0.040363 | 0.040363 | 0.0 | 0.05 Comm | 0.13051 | 0.13051 | 0.13051 | 0.0 | 0.18 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.41146 | 0.41146 | 0.41146 | 0.0 | 0.55 Other | | 0.133 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3817 ave 3817 max 3817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68176 ave 68176 max 68176 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 136352 ave 136352 max 136352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136352 Ave neighs/atom = 68.176 Neighbor list builds = 4 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.48 | 11.48 | 11.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -9762.0772 -9762.0772 -9833.3811 -9833.3811 275.9536 275.9536 24141.122 24141.122 509.43804 509.43804 2000 -9765.9446 -9765.9446 -9841.9195 -9841.9195 294.03042 294.03042 24163.271 24163.271 -334.77724 -334.77724 Loop time of 75.9695 on 1 procs for 1000 steps with 2000 atoms Performance: 1.137 ns/day, 21.103 hours/ns, 13.163 timesteps/s 24.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.353 | 75.353 | 75.353 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05094 | 0.05094 | 0.05094 | 0.0 | 0.07 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.4587 | 0.4587 | 0.4587 | 0.0 | 0.60 Other | | 0.1065 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68434 ave 68434 max 68434 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 136868 ave 136868 max 136868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136868 Ave neighs/atom = 68.434 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.48 | 11.48 | 11.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -9765.9446 -9765.9446 -9841.9195 -9841.9195 294.03042 294.03042 24163.271 24163.271 -334.77724 -334.77724 3000 -9770.8981 -9770.8981 -9846.3907 -9846.3907 292.1644 292.1644 24172.994 24172.994 -544.30512 -544.30512 Loop time of 73.7417 on 1 procs for 1000 steps with 2000 atoms Performance: 1.172 ns/day, 20.484 hours/ns, 13.561 timesteps/s 24.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.462 | 73.462 | 73.462 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024529 | 0.024529 | 0.024529 | 0.0 | 0.03 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.00 Modify | 0.24338 | 0.24338 | 0.24338 | 0.0 | 0.33 Other | | 0.01186 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3795 ave 3795 max 3795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68358 ave 68358 max 68358 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 136716 ave 136716 max 136716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136716 Ave neighs/atom = 68.358 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.48 | 11.48 | 11.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -9770.8981 -9770.8981 -9846.3907 -9846.3907 292.1644 292.1644 24172.994 24172.994 -544.30512 -544.30512 4000 -9778.8571 -9778.8571 -9854.9222 -9854.9222 294.3795 294.3795 24172.372 24172.372 -266.65634 -266.65634 Loop time of 72.2691 on 1 procs for 1000 steps with 2000 atoms Performance: 1.196 ns/day, 20.075 hours/ns, 13.837 timesteps/s 24.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.759 | 71.759 | 71.759 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092267 | 0.092267 | 0.092267 | 0.0 | 0.13 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.37565 | 0.37565 | 0.37565 | 0.0 | 0.52 Other | | 0.04229 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3793 ave 3793 max 3793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68433 ave 68433 max 68433 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 136866 ave 136866 max 136866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136866 Ave neighs/atom = 68.433 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.48 | 11.48 | 11.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -9778.8571 -9778.8571 -9854.9222 -9854.9222 294.3795 294.3795 24172.372 24172.372 -266.65634 -266.65634 5000 -9775.5713 -9775.5713 -9852.7077 -9852.7077 298.52594 298.52594 24222.857 24222.857 -3436.6352 -3436.6352 Loop time of 72.3956 on 1 procs for 1000 steps with 2000 atoms Performance: 1.193 ns/day, 20.110 hours/ns, 13.813 timesteps/s 24.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.978 | 71.978 | 71.978 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10474 | 0.10474 | 0.10474 | 0.0 | 0.14 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.27085 | 0.27085 | 0.27085 | 0.0 | 0.37 Other | | 0.04217 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3799 ave 3799 max 3799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68413 ave 68413 max 68413 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 136826 ave 136826 max 136826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136826 Ave neighs/atom = 68.413 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 297.128468312574, Press = 669.163034128189 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.48 | 11.48 | 11.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -9775.5713 -9775.5713 -9852.7077 -9852.7077 298.52594 298.52594 24222.857 24222.857 -3436.6352 -3436.6352 6000 -9787.6214 -9787.6214 -9861.2203 -9861.2203 284.83513 284.83513 24160.154 24160.154 1150.6877 1150.6877 Loop time of 72.708 on 1 procs for 1000 steps with 2000 atoms Performance: 1.188 ns/day, 20.197 hours/ns, 13.754 timesteps/s 24.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.038 | 72.038 | 72.038 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14459 | 0.14459 | 0.14459 | 0.0 | 0.20 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.4538 | 0.4538 | 0.4538 | 0.0 | 0.62 Other | | 0.07174 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3786 ave 3786 max 3786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68363 ave 68363 max 68363 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 136726 ave 136726 max 136726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136726 Ave neighs/atom = 68.363 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.477237861178, Press = 99.1738488431872 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.49 | 11.49 | 11.49 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -9787.6214 -9787.6214 -9861.2203 -9861.2203 284.83513 284.83513 24160.154 24160.154 1150.6877 1150.6877 7000 -9785.279 -9785.279 -9862.447 -9862.447 298.6481 298.6481 24190.377 24190.377 -1070.0217 -1070.0217 Loop time of 72.5438 on 1 procs for 1000 steps with 2000 atoms Performance: 1.191 ns/day, 20.151 hours/ns, 13.785 timesteps/s 24.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.091 | 72.091 | 72.091 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084302 | 0.084302 | 0.084302 | 0.0 | 0.12 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.35686 | 0.35686 | 0.35686 | 0.0 | 0.49 Other | | 0.01184 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3787 ave 3787 max 3787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68499 ave 68499 max 68499 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 136998 ave 136998 max 136998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136998 Ave neighs/atom = 68.499 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.545605722178, Press = 17.4014372095358 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.49 | 11.49 | 11.49 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -9785.279 -9785.279 -9862.447 -9862.447 298.6481 298.6481 24190.377 24190.377 -1070.0217 -1070.0217 8000 -9791.5181 -9791.5181 -9865.6377 -9865.6377 286.85049 286.85049 24187.386 24187.386 -190.18964 -190.18964 Loop time of 72.9086 on 1 procs for 1000 steps with 2000 atoms Performance: 1.185 ns/day, 20.252 hours/ns, 13.716 timesteps/s 24.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.266 | 72.266 | 72.266 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17258 | 0.17258 | 0.17258 | 0.0 | 0.24 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.38912 | 0.38912 | 0.38912 | 0.0 | 0.53 Other | | 0.08091 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3771 ave 3771 max 3771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68586 ave 68586 max 68586 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137172 ave 137172 max 137172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137172 Ave neighs/atom = 68.586 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.106811846441, Press = 29.4924974896269 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.49 | 11.49 | 11.49 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -9791.5181 -9791.5181 -9865.6377 -9865.6377 286.85049 286.85049 24187.386 24187.386 -190.18964 -190.18964 9000 -9794.942 -9794.942 -9870.3232 -9870.3232 291.73318 291.73318 24193.276 24193.276 -844.99791 -844.99791 Loop time of 71.8638 on 1 procs for 1000 steps with 2000 atoms Performance: 1.202 ns/day, 19.962 hours/ns, 13.915 timesteps/s 24.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.362 | 71.362 | 71.362 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061023 | 0.061023 | 0.061023 | 0.0 | 0.08 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.33912 | 0.33912 | 0.33912 | 0.0 | 0.47 Other | | 0.1019 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3772 ave 3772 max 3772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68713 ave 68713 max 68713 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137426 ave 137426 max 137426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137426 Ave neighs/atom = 68.713 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.371748224257, Press = 20.5407669794176 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.49 | 11.49 | 11.49 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -9794.942 -9794.942 -9870.3232 -9870.3232 291.73318 291.73318 24193.276 24193.276 -844.99791 -844.99791 10000 -9795.3131 -9795.3131 -9871.922 -9871.922 296.48416 296.48416 24121.576 24121.576 4834.011 4834.011 Loop time of 71.9615 on 1 procs for 1000 steps with 2000 atoms Performance: 1.201 ns/day, 19.989 hours/ns, 13.896 timesteps/s 24.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.492 | 71.492 | 71.492 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084088 | 0.084088 | 0.084088 | 0.0 | 0.12 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.34236 | 0.34236 | 0.34236 | 0.0 | 0.48 Other | | 0.04256 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3760 ave 3760 max 3760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68639 ave 68639 max 68639 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137278 ave 137278 max 137278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137278 Ave neighs/atom = 68.639 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.241494246575, Press = 17.3946102006577 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.5 | 11.5 | 11.5 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -9795.3131 -9795.3131 -9871.922 -9871.922 296.48416 296.48416 24121.576 24121.576 4834.011 4834.011 11000 -9802.5043 -9802.5043 -9878.793 -9878.793 295.24536 295.24536 24202.927 24202.927 -565.9925 -565.9925 Loop time of 72.4572 on 1 procs for 1000 steps with 2000 atoms Performance: 1.192 ns/day, 20.127 hours/ns, 13.801 timesteps/s 24.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.806 | 71.806 | 71.806 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075557 | 0.075557 | 0.075557 | 0.0 | 0.10 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.50505 | 0.50505 | 0.50505 | 0.0 | 0.70 Other | | 0.0707 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68932 ave 68932 max 68932 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137864 ave 137864 max 137864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137864 Ave neighs/atom = 68.932 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.253888893607, Press = 0.30657820782033 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.5 | 11.5 | 11.5 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -9802.5043 -9802.5043 -9878.793 -9878.793 295.24536 295.24536 24202.927 24202.927 -565.9925 -565.9925 12000 -9801.2699 -9801.2699 -9877.7522 -9877.7522 295.99426 295.99426 24222.916 24222.916 -2849.3443 -2849.3443 Loop time of 69.9172 on 1 procs for 1000 steps with 2000 atoms Performance: 1.236 ns/day, 19.421 hours/ns, 14.303 timesteps/s 25.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.424 | 69.424 | 69.424 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15181 | 0.15181 | 0.15181 | 0.0 | 0.22 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.29918 | 0.29918 | 0.29918 | 0.0 | 0.43 Other | | 0.04174 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3750 ave 3750 max 3750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68703 ave 68703 max 68703 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137406 ave 137406 max 137406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137406 Ave neighs/atom = 68.703 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.242762993706, Press = 8.68954778286744 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.5 | 11.5 | 11.5 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -9801.2699 -9801.2699 -9877.7522 -9877.7522 295.99426 295.99426 24222.916 24222.916 -2849.3443 -2849.3443 13000 -9804.9644 -9804.9644 -9881.4831 -9881.4831 296.13523 296.13523 24206.923 24206.923 -304.45699 -304.45699 Loop time of 67.381 on 1 procs for 1000 steps with 2000 atoms Performance: 1.282 ns/day, 18.717 hours/ns, 14.841 timesteps/s 26.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.996 | 66.996 | 66.996 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.144 | 0.144 | 0.144 | 0.0 | 0.21 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.19917 | 0.19917 | 0.19917 | 0.0 | 0.30 Other | | 0.04171 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3741 ave 3741 max 3741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68684 ave 68684 max 68684 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137368 ave 137368 max 137368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137368 Ave neighs/atom = 68.684 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.19284542439, Press = 3.92723901089714 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.5 | 11.5 | 11.5 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -9804.9644 -9804.9644 -9881.4831 -9881.4831 296.13523 296.13523 24206.923 24206.923 -304.45699 -304.45699 14000 -9808.6885 -9808.6885 -9883.3621 -9883.3621 288.9944 288.9944 24173.249 24173.249 1461.3219 1461.3219 Loop time of 68.8814 on 1 procs for 1000 steps with 2000 atoms Performance: 1.254 ns/day, 19.134 hours/ns, 14.518 timesteps/s 25.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.435 | 68.435 | 68.435 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14432 | 0.14432 | 0.14432 | 0.0 | 0.21 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.29021 | 0.29021 | 0.29021 | 0.0 | 0.42 Other | | 0.01178 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3746 ave 3746 max 3746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68769 ave 68769 max 68769 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137538 ave 137538 max 137538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137538 Ave neighs/atom = 68.769 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.198772828805, Press = 10.5317938692474 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.5 | 11.5 | 11.5 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -9808.6885 -9808.6885 -9883.3621 -9883.3621 288.9944 288.9944 24173.249 24173.249 1461.3219 1461.3219 15000 -9808.2314 -9808.2314 -9884.0386 -9884.0386 293.38174 293.38174 24228.658 24228.658 -2677.9243 -2677.9243 Loop time of 66.7274 on 1 procs for 1000 steps with 2000 atoms Performance: 1.295 ns/day, 18.535 hours/ns, 14.986 timesteps/s 26.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.232 | 66.232 | 66.232 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15396 | 0.15396 | 0.15396 | 0.0 | 0.23 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.24972 | 0.24972 | 0.24972 | 0.0 | 0.37 Other | | 0.092 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3733 ave 3733 max 3733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68882 ave 68882 max 68882 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137764 ave 137764 max 137764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137764 Ave neighs/atom = 68.882 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.204919279577, Press = 9.23089534914841 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.5 | 11.5 | 11.5 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -9808.2314 -9808.2314 -9884.0386 -9884.0386 293.38174 293.38174 24228.658 24228.658 -2677.9243 -2677.9243 16000 -9809.6331 -9809.6331 -9885.1073 -9885.1073 292.09319 292.09319 24187.788 24187.788 236.91126 236.91126 Loop time of 66.8369 on 1 procs for 1000 steps with 2000 atoms Performance: 1.293 ns/day, 18.566 hours/ns, 14.962 timesteps/s 26.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.451 | 66.451 | 66.451 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073812 | 0.073812 | 0.073812 | 0.0 | 0.11 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.2705 | 0.2705 | 0.2705 | 0.0 | 0.40 Other | | 0.04186 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3731 ave 3731 max 3731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68692 ave 68692 max 68692 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137384 ave 137384 max 137384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137384 Ave neighs/atom = 68.692 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.207780585712, Press = -0.656612261690907 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.5 | 11.5 | 11.5 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -9809.6331 -9809.6331 -9885.1073 -9885.1073 292.09319 292.09319 24187.788 24187.788 236.91126 236.91126 17000 -9813.1374 -9813.1374 -9889.6325 -9889.6325 296.04378 296.04378 24142.092 24142.092 2926.18 2926.18 Loop time of 67.865 on 1 procs for 1000 steps with 2000 atoms Performance: 1.273 ns/day, 18.851 hours/ns, 14.735 timesteps/s 26.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.409 | 67.409 | 67.409 | 0.0 | 99.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12393 | 0.12393 | 0.12393 | 0.0 | 0.18 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.25994 | 0.25994 | 0.25994 | 0.0 | 0.38 Other | | 0.07174 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3743 ave 3743 max 3743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68828 ave 68828 max 68828 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137656 ave 137656 max 137656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137656 Ave neighs/atom = 68.828 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.167509295547, Press = 2.76478845350366 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.5 | 11.5 | 11.5 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -9813.1374 -9813.1374 -9889.6325 -9889.6325 296.04378 296.04378 24142.092 24142.092 2926.18 2926.18 18000 -9811.2088 -9811.2088 -9886.1178 -9886.1178 289.90565 289.90565 24226.719 24226.719 -2126.9753 -2126.9753 Loop time of 66.2057 on 1 procs for 1000 steps with 2000 atoms Performance: 1.305 ns/day, 18.390 hours/ns, 15.104 timesteps/s 26.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.719 | 65.719 | 65.719 | 0.0 | 99.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084123 | 0.084123 | 0.084123 | 0.0 | 0.13 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.37007 | 0.37007 | 0.37007 | 0.0 | 0.56 Other | | 0.03199 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3761 ave 3761 max 3761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68927 ave 68927 max 68927 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137854 ave 137854 max 137854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137854 Ave neighs/atom = 68.927 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.217862185778, Press = 0.762002861270869 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.5 | 11.5 | 11.5 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -9811.2088 -9811.2088 -9886.1178 -9886.1178 289.90565 289.90565 24226.719 24226.719 -2126.9753 -2126.9753 19000 -9813.1203 -9813.1203 -9889.5328 -9889.5328 295.72442 295.72442 24189.663 24189.663 -591.35153 -591.35153 Loop time of 62.467 on 1 procs for 1000 steps with 2000 atoms Performance: 1.383 ns/day, 17.352 hours/ns, 16.008 timesteps/s 28.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.863 | 61.863 | 61.863 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23402 | 0.23402 | 0.23402 | 0.0 | 0.37 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.30796 | 0.30796 | 0.30796 | 0.0 | 0.49 Other | | 0.06182 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3720 ave 3720 max 3720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68725 ave 68725 max 68725 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137450 ave 137450 max 137450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137450 Ave neighs/atom = 68.725 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.167384146396, Press = 8.94150334270897 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.5 | 11.5 | 11.5 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -9813.1203 -9813.1203 -9889.5328 -9889.5328 295.72442 295.72442 24189.663 24189.663 -591.35153 -591.35153 20000 -9818.7597 -9818.7597 -9891.6403 -9891.6403 282.05554 282.05554 24164.982 24164.982 1626.3317 1626.3317 Loop time of 60.8524 on 1 procs for 1000 steps with 2000 atoms Performance: 1.420 ns/day, 16.903 hours/ns, 16.433 timesteps/s 29.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.407 | 60.407 | 60.407 | 0.0 | 99.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053671 | 0.053671 | 0.053671 | 0.0 | 0.09 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.32958 | 0.32958 | 0.32958 | 0.0 | 0.54 Other | | 0.06177 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68803 ave 68803 max 68803 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137606 ave 137606 max 137606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137606 Ave neighs/atom = 68.803 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.169835669616, Press = 4.14354022814375 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.5 | 11.5 | 11.5 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -9818.7597 -9818.7597 -9891.6403 -9891.6403 282.05554 282.05554 24164.982 24164.982 1626.3317 1626.3317 21000 -9815.2836 -9815.2836 -9891.8401 -9891.8401 296.28157 296.28157 24188.903 24188.903 -14.498161 -14.498161 Loop time of 60.6698 on 1 procs for 1000 steps with 2000 atoms Performance: 1.424 ns/day, 16.853 hours/ns, 16.483 timesteps/s 29.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.194 | 60.194 | 60.194 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15398 | 0.15398 | 0.15398 | 0.0 | 0.25 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.28948 | 0.28948 | 0.28948 | 0.0 | 0.48 Other | | 0.03186 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3746 ave 3746 max 3746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68911 ave 68911 max 68911 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137822 ave 137822 max 137822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137822 Ave neighs/atom = 68.911 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.215615843234, Press = 1.43844188283799 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.5 | 11.5 | 11.5 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -9815.2836 -9815.2836 -9891.8401 -9891.8401 296.28157 296.28157 24188.903 24188.903 -14.498161 -14.498161 22000 -9816.783 -9816.783 -9892.6388 -9892.6388 293.56996 293.56996 24177.386 24177.386 391.41697 391.41697 Loop time of 58.9704 on 1 procs for 1000 steps with 2000 atoms Performance: 1.465 ns/day, 16.381 hours/ns, 16.958 timesteps/s 30.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.551 | 58.551 | 58.551 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12178 | 0.12178 | 0.12178 | 0.0 | 0.21 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.2863 | 0.2863 | 0.2863 | 0.0 | 0.49 Other | | 0.01176 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3722 ave 3722 max 3722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68763 ave 68763 max 68763 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137526 ave 137526 max 137526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137526 Ave neighs/atom = 68.763 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.178418536335, Press = 7.00817048713446 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.5 | 11.5 | 11.5 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -9816.783 -9816.783 -9892.6388 -9892.6388 293.56996 293.56996 24177.386 24177.386 391.41697 391.41697 23000 -9820.6476 -9820.6476 -9894.9188 -9894.9188 287.43713 287.43713 24166.035 24166.035 2175.6852 2175.6852 Loop time of 58.2519 on 1 procs for 1000 steps with 2000 atoms Performance: 1.483 ns/day, 16.181 hours/ns, 17.167 timesteps/s 30.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.815 | 57.815 | 57.815 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073791 | 0.073791 | 0.073791 | 0.0 | 0.13 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.32117 | 0.32117 | 0.32117 | 0.0 | 0.55 Other | | 0.04174 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3738 ave 3738 max 3738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68841 ave 68841 max 68841 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137682 ave 137682 max 137682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137682 Ave neighs/atom = 68.841 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.156607387051, Press = 2.63600647073433 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.5 | 11.5 | 11.5 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -9820.6476 -9820.6476 -9894.9188 -9894.9188 287.43713 287.43713 24166.035 24166.035 2175.6852 2175.6852 24000 -9820.6258 -9820.6258 -9897.8114 -9897.8114 298.71634 298.71634 24182.263 24182.263 464.16746 464.16746 Loop time of 57.0975 on 1 procs for 1000 steps with 2000 atoms Performance: 1.513 ns/day, 15.860 hours/ns, 17.514 timesteps/s 31.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.611 | 56.611 | 56.611 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16403 | 0.16403 | 0.16403 | 0.0 | 0.29 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.31013 | 0.31013 | 0.31013 | 0.0 | 0.54 Other | | 0.01184 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3753 ave 3753 max 3753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68975 ave 68975 max 68975 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137950 ave 137950 max 137950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137950 Ave neighs/atom = 68.975 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.195800465898, Press = 3.43802460793551 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.5 | 11.5 | 11.5 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -9820.6258 -9820.6258 -9897.8114 -9897.8114 298.71634 298.71634 24182.263 24182.263 464.16746 464.16746 25000 -9821.3168 -9821.3168 -9898.447 -9898.447 298.5021 298.5021 24180.791 24180.791 936.29282 936.29282 Loop time of 51.7706 on 1 procs for 1000 steps with 2000 atoms Performance: 1.669 ns/day, 14.381 hours/ns, 19.316 timesteps/s 34.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.448 | 51.448 | 51.448 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063888 | 0.063888 | 0.063888 | 0.0 | 0.12 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.18974 | 0.18974 | 0.18974 | 0.0 | 0.37 Other | | 0.069 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3730 ave 3730 max 3730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68810 ave 68810 max 68810 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137620 ave 137620 max 137620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137620 Ave neighs/atom = 68.81 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.158431284527, Press = 3.9174389013214 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.5 | 11.5 | 11.5 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -9821.3168 -9821.3168 -9898.447 -9898.447 298.5021 298.5021 24180.791 24180.791 936.29282 936.29282 26000 -9825.0965 -9825.0965 -9899.0535 -9899.0535 286.22114 286.22114 24222.509 24222.509 -2573.2222 -2573.2222 Loop time of 51.6877 on 1 procs for 1000 steps with 2000 atoms Performance: 1.672 ns/day, 14.358 hours/ns, 19.347 timesteps/s 34.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.29 | 51.29 | 51.29 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04381 | 0.04381 | 0.04381 | 0.0 | 0.08 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.30151 | 0.30151 | 0.30151 | 0.0 | 0.58 Other | | 0.05191 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3727 ave 3727 max 3727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68831 ave 68831 max 68831 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137662 ave 137662 max 137662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137662 Ave neighs/atom = 68.831 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.175198442022, Press = 0.775689874900956 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.5 | 11.5 | 11.5 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -9825.0965 -9825.0965 -9899.0535 -9899.0535 286.22114 286.22114 24222.509 24222.509 -2573.2222 -2573.2222 27000 -9819.0741 -9819.0741 -9896.6954 -9896.6954 300.40241 300.40241 24170.533 24170.533 1405.0061 1405.0061 Loop time of 50.4424 on 1 procs for 1000 steps with 2000 atoms Performance: 1.713 ns/day, 14.012 hours/ns, 19.825 timesteps/s 35.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.116 | 50.116 | 50.116 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063737 | 0.063737 | 0.063737 | 0.0 | 0.13 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.25053 | 0.25053 | 0.25053 | 0.0 | 0.50 Other | | 0.0117 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3736 ave 3736 max 3736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68753 ave 68753 max 68753 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137506 ave 137506 max 137506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137506 Ave neighs/atom = 68.753 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.20725363483, Press = 4.3453845851075 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.5 | 11.5 | 11.5 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -9819.0741 -9819.0741 -9896.6954 -9896.6954 300.40241 300.40241 24170.533 24170.533 1405.0061 1405.0061 28000 -9825.4334 -9825.4334 -9900.6655 -9900.6655 291.15615 291.15615 24180.916 24180.916 -222.26882 -222.26882 Loop time of 51.8879 on 1 procs for 1000 steps with 2000 atoms Performance: 1.665 ns/day, 14.413 hours/ns, 19.272 timesteps/s 34.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.563 | 51.563 | 51.563 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023535 | 0.023535 | 0.023535 | 0.0 | 0.05 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.24977 | 0.24977 | 0.24977 | 0.0 | 0.48 Other | | 0.05171 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3726 ave 3726 max 3726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68794 ave 68794 max 68794 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137588 ave 137588 max 137588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137588 Ave neighs/atom = 68.794 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.254588841698, Press = 1.4114863120988 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.5 | 11.5 | 11.5 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -9825.4334 -9825.4334 -9900.6655 -9900.6655 291.15615 291.15615 24180.916 24180.916 -222.26882 -222.26882 29000 -9823.8156 -9823.8156 -9902.5352 -9902.5352 304.65283 304.65283 24195.978 24195.978 -1648.4037 -1648.4037 Loop time of 51.218 on 1 procs for 1000 steps with 2000 atoms Performance: 1.687 ns/day, 14.227 hours/ns, 19.524 timesteps/s 34.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.832 | 50.832 | 50.832 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023759 | 0.023759 | 0.023759 | 0.0 | 0.05 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.33005 | 0.33005 | 0.33005 | 0.0 | 0.64 Other | | 0.03172 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3727 ave 3727 max 3727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68876 ave 68876 max 68876 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137752 ave 137752 max 137752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137752 Ave neighs/atom = 68.876 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.369519290997, Press = 3.34843192177986 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.5 | 11.5 | 11.5 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -9823.8156 -9823.8156 -9902.5352 -9902.5352 304.65283 304.65283 24195.978 24195.978 -1648.4037 -1648.4037 30000 -9825.447 -9825.447 -9901.0033 -9901.0033 292.41094 292.41094 24193.785 24193.785 -267.69445 -267.69445 Loop time of 47.7243 on 1 procs for 1000 steps with 2000 atoms Performance: 1.810 ns/day, 13.257 hours/ns, 20.954 timesteps/s 37.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.323 | 47.323 | 47.323 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10394 | 0.10394 | 0.10394 | 0.0 | 0.22 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.26515 | 0.26515 | 0.26515 | 0.0 | 0.56 Other | | 0.03202 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68813 ave 68813 max 68813 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137626 ave 137626 max 137626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137626 Ave neighs/atom = 68.813 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.386448103211, Press = 2.99596684203147 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.5 | 11.5 | 11.5 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -9825.447 -9825.447 -9901.0033 -9901.0033 292.41094 292.41094 24193.785 24193.785 -267.69445 -267.69445 31000 -9835.1535 -9835.1535 -9906.5886 -9906.5886 276.46121 276.46121 24117.518 24117.518 4504.7649 4504.7649 Loop time of 45.5009 on 1 procs for 1000 steps with 2000 atoms Performance: 1.899 ns/day, 12.639 hours/ns, 21.978 timesteps/s 39.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.209 | 45.209 | 45.209 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091675 | 0.091675 | 0.091675 | 0.0 | 0.20 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14809 | 0.14809 | 0.14809 | 0.0 | 0.33 Other | | 0.05176 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3720 ave 3720 max 3720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68809 ave 68809 max 68809 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137618 ave 137618 max 137618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137618 Ave neighs/atom = 68.809 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.32168595569, Press = 2.3640357626515 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.5 | 11.5 | 11.5 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -9835.1535 -9835.1535 -9906.5886 -9906.5886 276.46121 276.46121 24117.518 24117.518 4504.7649 4504.7649 32000 -9825.4417 -9825.4417 -9900.9592 -9900.9592 292.26078 292.26078 24240.116 24240.116 -3580.2726 -3580.2726 Loop time of 46.1169 on 1 procs for 1000 steps with 2000 atoms Performance: 1.874 ns/day, 12.810 hours/ns, 21.684 timesteps/s 38.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.812 | 45.812 | 45.812 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063605 | 0.063605 | 0.063605 | 0.0 | 0.14 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.16975 | 0.16975 | 0.16975 | 0.0 | 0.37 Other | | 0.07167 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3721 ave 3721 max 3721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68990 ave 68990 max 68990 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137980 ave 137980 max 137980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137980 Ave neighs/atom = 68.99 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.218080465123, Press = -0.815244983494612 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.5 | 11.5 | 11.5 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -9825.4417 -9825.4417 -9900.9592 -9900.9592 292.26078 292.26078 24240.116 24240.116 -3580.2726 -3580.2726 33000 -9829.7852 -9829.7852 -9905.5695 -9905.5695 293.29335 293.29335 24194.41 24194.41 -2.2667593 -2.2667593 Loop time of 46.5718 on 1 procs for 1000 steps with 2000 atoms Performance: 1.855 ns/day, 12.937 hours/ns, 21.472 timesteps/s 38.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.147 | 46.147 | 46.147 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063908 | 0.063908 | 0.063908 | 0.0 | 0.14 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.30911 | 0.30911 | 0.30911 | 0.0 | 0.66 Other | | 0.0518 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3707 ave 3707 max 3707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68715 ave 68715 max 68715 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137430 ave 137430 max 137430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137430 Ave neighs/atom = 68.715 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.304847628523, Press = 1.9118567583786 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.5 | 11.5 | 11.5 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -9829.7852 -9829.7852 -9905.5695 -9905.5695 293.29335 293.29335 24194.41 24194.41 -2.2667593 -2.2667593 34000 -9826.5372 -9826.5372 -9904.8567 -9904.8567 303.10458 303.10458 24192.622 24192.622 -440.62095 -440.62095 Loop time of 45.4472 on 1 procs for 1000 steps with 2000 atoms Performance: 1.901 ns/day, 12.624 hours/ns, 22.004 timesteps/s 39.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.081 | 45.081 | 45.081 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0838 | 0.0838 | 0.0838 | 0.0 | 0.18 Output | 5.579e-05 | 5.579e-05 | 5.579e-05 | 0.0 | 0.00 Modify | 0.25035 | 0.25035 | 0.25035 | 0.0 | 0.55 Other | | 0.03184 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3721 ave 3721 max 3721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68899 ave 68899 max 68899 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137798 ave 137798 max 137798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137798 Ave neighs/atom = 68.899 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.361016593943, Press = 3.63668119696896 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.5 | 11.5 | 11.5 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -9826.5372 -9826.5372 -9904.8567 -9904.8567 303.10458 303.10458 24192.622 24192.622 -440.62095 -440.62095 35000 -9829.8835 -9829.8835 -9907.1733 -9907.1733 299.1194 299.1194 24217.262 24217.262 -1864.7105 -1864.7105 Loop time of 44.2795 on 1 procs for 1000 steps with 2000 atoms Performance: 1.951 ns/day, 12.300 hours/ns, 22.584 timesteps/s 40.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.874 | 43.874 | 43.874 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083627 | 0.083627 | 0.083627 | 0.0 | 0.19 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.29014 | 0.29014 | 0.29014 | 0.0 | 0.66 Other | | 0.03179 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3726 ave 3726 max 3726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68867 ave 68867 max 68867 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137734 ave 137734 max 137734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137734 Ave neighs/atom = 68.867 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.352763526752, Press = 2.65328654872721 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.5 | 11.5 | 11.5 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -9829.8835 -9829.8835 -9907.1733 -9907.1733 299.1194 299.1194 24217.262 24217.262 -1864.7105 -1864.7105 36000 -9832.6115 -9832.6115 -9910.0435 -9910.0435 299.66986 299.66986 24203.351 24203.351 -789.45426 -789.45426 Loop time of 43.3016 on 1 procs for 1000 steps with 2000 atoms Performance: 1.995 ns/day, 12.028 hours/ns, 23.094 timesteps/s 40.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.947 | 42.947 | 42.947 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073427 | 0.073427 | 0.073427 | 0.0 | 0.17 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.24982 | 0.24982 | 0.24982 | 0.0 | 0.58 Other | | 0.03162 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3723 ave 3723 max 3723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68862 ave 68862 max 68862 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137724 ave 137724 max 137724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137724 Ave neighs/atom = 68.862 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.365286932946, Press = 1.07854121168268 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.5 | 11.5 | 11.5 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -9832.6115 -9832.6115 -9910.0435 -9910.0435 299.66986 299.66986 24203.351 24203.351 -789.45426 -789.45426 37000 -9830.4898 -9830.4898 -9909.0664 -9909.0664 304.09939 304.09939 24181.228 24181.228 952.48968 952.48968 Loop time of 42.7555 on 1 procs for 1000 steps with 2000 atoms Performance: 2.021 ns/day, 11.877 hours/ns, 23.389 timesteps/s 41.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.36 | 42.36 | 42.36 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10378 | 0.10378 | 0.10378 | 0.0 | 0.24 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.26011 | 0.26011 | 0.26011 | 0.0 | 0.61 Other | | 0.03169 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3722 ave 3722 max 3722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68719 ave 68719 max 68719 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137438 ave 137438 max 137438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137438 Ave neighs/atom = 68.719 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.410761094664, Press = 3.07245586264285 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.5 | 11.5 | 11.5 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -9830.4898 -9830.4898 -9909.0664 -9909.0664 304.09939 304.09939 24181.228 24181.228 952.48968 952.48968 38000 -9836.6541 -9836.6541 -9910.6667 -9910.6667 286.43654 286.43654 24210.635 24210.635 -1797.4873 -1797.4873 Loop time of 44.1129 on 1 procs for 1000 steps with 2000 atoms Performance: 1.959 ns/day, 12.254 hours/ns, 22.669 timesteps/s 40.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.919 | 43.919 | 43.919 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043557 | 0.043557 | 0.043557 | 0.0 | 0.10 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.13913 | 0.13913 | 0.13913 | 0.0 | 0.32 Other | | 0.01166 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3733 ave 3733 max 3733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68912 ave 68912 max 68912 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137824 ave 137824 max 137824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137824 Ave neighs/atom = 68.912 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.351926407463, Press = 1.1572843155368 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.5 | 11.5 | 11.5 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -9836.6541 -9836.6541 -9910.6667 -9910.6667 286.43654 286.43654 24210.635 24210.635 -1797.4873 -1797.4873 39000 -9833.9445 -9833.9445 -9910.1371 -9910.1371 294.87338 294.87338 24177.633 24177.633 1014.5606 1014.5606 Loop time of 45.9952 on 1 procs for 1000 steps with 2000 atoms Performance: 1.878 ns/day, 12.776 hours/ns, 21.741 timesteps/s 38.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.549 | 45.549 | 45.549 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1138 | 0.1138 | 0.1138 | 0.0 | 0.25 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.28089 | 0.28089 | 0.28089 | 0.0 | 0.61 Other | | 0.05167 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3729 ave 3729 max 3729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68794 ave 68794 max 68794 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137588 ave 137588 max 137588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137588 Ave neighs/atom = 68.794 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.322952329036, Press = 1.97932922777257 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.5 | 11.5 | 11.5 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -9833.9445 -9833.9445 -9910.1371 -9910.1371 294.87338 294.87338 24177.633 24177.633 1014.5606 1014.5606 40000 -9836.9735 -9836.9735 -9910.2348 -9910.2348 283.52903 283.52903 24166.375 24166.375 2798.1948 2798.1948 Loop time of 44.0822 on 1 procs for 1000 steps with 2000 atoms Performance: 1.960 ns/day, 12.245 hours/ns, 22.685 timesteps/s 40.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.756 | 43.756 | 43.756 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043664 | 0.043664 | 0.043664 | 0.0 | 0.10 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.21018 | 0.21018 | 0.21018 | 0.0 | 0.48 Other | | 0.07202 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3733 ave 3733 max 3733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68959 ave 68959 max 68959 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137918 ave 137918 max 137918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137918 Ave neighs/atom = 68.959 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.290376222996, Press = 2.49082087030155 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.5 | 11.5 | 11.5 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -9836.9735 -9836.9735 -9910.2348 -9910.2348 283.52903 283.52903 24166.375 24166.375 2798.1948 2798.1948 41000 -9835.7805 -9835.7805 -9911.2172 -9911.2172 291.94794 291.94794 24203.454 24203.454 -456.57225 -456.57225 Loop time of 44.9898 on 1 procs for 1000 steps with 2000 atoms Performance: 1.920 ns/day, 12.497 hours/ns, 22.227 timesteps/s 39.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.584 | 44.584 | 44.584 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063857 | 0.063857 | 0.063857 | 0.0 | 0.14 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.25031 | 0.25031 | 0.25031 | 0.0 | 0.56 Other | | 0.09171 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3738 ave 3738 max 3738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68975 ave 68975 max 68975 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137950 ave 137950 max 137950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137950 Ave neighs/atom = 68.975 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.273580000818, Press = 0.251026819145134 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.5 | 11.5 | 11.5 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -9835.7805 -9835.7805 -9911.2172 -9911.2172 291.94794 291.94794 24203.454 24203.454 -456.57225 -456.57225 42000 -9838.359 -9838.359 -9913.5868 -9913.5868 291.13935 291.13935 24201.515 24201.515 -440.98568 -440.98568 Loop time of 45.8535 on 1 procs for 1000 steps with 2000 atoms Performance: 1.884 ns/day, 12.737 hours/ns, 21.809 timesteps/s 38.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.489 | 45.489 | 45.489 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023358 | 0.023358 | 0.023358 | 0.0 | 0.05 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.30971 | 0.30971 | 0.30971 | 0.0 | 0.68 Other | | 0.03161 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3720 ave 3720 max 3720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68900 ave 68900 max 68900 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137800 ave 137800 max 137800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137800 Ave neighs/atom = 68.9 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.250030775017, Press = 1.24756247540973 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.5 | 11.5 | 11.5 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -9838.359 -9838.359 -9913.5868 -9913.5868 291.13935 291.13935 24201.515 24201.515 -440.98568 -440.98568 43000 -9834.2096 -9834.2096 -9911.0987 -9911.0987 297.56893 297.56893 24211.391 24211.391 -650.59216 -650.59216 Loop time of 45.02 on 1 procs for 1000 steps with 2000 atoms Performance: 1.919 ns/day, 12.506 hours/ns, 22.212 timesteps/s 39.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.584 | 44.584 | 44.584 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10392 | 0.10392 | 0.10392 | 0.0 | 0.23 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.32014 | 0.32014 | 0.32014 | 0.0 | 0.71 Other | | 0.01186 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3736 ave 3736 max 3736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68829 ave 68829 max 68829 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137658 ave 137658 max 137658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137658 Ave neighs/atom = 68.829 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.314393161914, Press = 2.96465126527941 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.5 | 11.5 | 11.5 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -9834.2096 -9834.2096 -9911.0987 -9911.0987 297.56893 297.56893 24211.391 24211.391 -650.59216 -650.59216 44000 -9835.9885 -9835.9885 -9913.8449 -9913.8449 301.31258 301.31258 24191.089 24191.089 89.033244 89.033244 Loop time of 43.6872 on 1 procs for 1000 steps with 2000 atoms Performance: 1.978 ns/day, 12.135 hours/ns, 22.890 timesteps/s 40.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.362 | 43.362 | 43.362 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083626 | 0.083626 | 0.083626 | 0.0 | 0.19 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.21 | 0.21 | 0.21 | 0.0 | 0.48 Other | | 0.03177 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3721 ave 3721 max 3721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68846 ave 68846 max 68846 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137692 ave 137692 max 137692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137692 Ave neighs/atom = 68.846 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${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_T293.15.out" else "print 'not_converged' file output/vol_T293.15.out" print '${V}' file output/vol_T293.15.out 24191.0692281397 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0