# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for # Simulator Models variable _u_distance equal 1.0 variable _u_energy equal 1.0 variable _u_mass equal 1.0 variable _u_time equal 1.0 variable _u_pressure equal 1.0 variable _u_temperature equal 1.0 # This line may be swapped out by kim-lammps-preprocessor if running against a Simulator # Model whose atom_style is not 'atomic' atom_style atomic # periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.452464193105698*${_u_distance} variable latticeconst_converted equal 3.452464193105698*1 lattice fcc ${latticeconst_converted} lattice fcc 3.4524641931057 Lattice spacing in x,y,z = 3.45246 3.45246 3.45246 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (34.5246 34.5246 34.5246) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.0304022 secs variable mass_converted equal 58.6934*${_u_mass} variable mass_converted equal 58.6934*1 # specify which KIM Model to use pair_style kim EAM_Dynamo_MishinMehlPapaconstantopoulos_2002_NiAl__MO_109933561507_005 pair_coeff * * Ni mass 1 ${mass_converted} mass 1 58.6934 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 41151.6780380483 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 41151.6780380483/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 41151.6780380483/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 41151.6780380483/(1*1*${_u_distance}) variable V0_metal equal 41151.6780380483/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 41151.6780380483*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 41151.6780380483 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 7.95414 ghost atom cutoff = 7.95414 binsize = 3.97707, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.95414 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -17833.132 -17833.132 -18005.341 -18005.341 333.15 333.15 41151.678 41151.678 4469.7342 4469.7342 1000 -17633.939 -17633.939 -17812.745 -17812.745 345.91084 345.91084 41592.938 41592.938 4740.3529 4740.3529 Loop time of 52.271 on 1 procs for 1000 steps with 4000 atoms Performance: 1.653 ns/day, 14.520 hours/ns, 19.131 timesteps/s 31.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.418 | 51.418 | 51.418 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20408 | 0.20408 | 0.20408 | 0.0 | 0.39 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.5113 | 0.5113 | 0.5113 | 0.0 | 0.98 Other | | 0.1377 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800000 ave 800000 max 800000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800000 Ave neighs/atom = 200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -17633.939 -17633.939 -17812.745 -17812.745 345.91084 345.91084 41592.938 41592.938 4740.3529 4740.3529 2000 -17654.596 -17654.596 -17822.862 -17822.862 325.52248 325.52248 41580.158 41580.158 2840.6171 2840.6171 Loop time of 53.522 on 1 procs for 1000 steps with 4000 atoms Performance: 1.614 ns/day, 14.867 hours/ns, 18.684 timesteps/s 31.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.666 | 52.666 | 52.666 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20405 | 0.20405 | 0.20405 | 0.0 | 0.38 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.59014 | 0.59014 | 0.59014 | 0.0 | 1.10 Other | | 0.06147 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 802102 ave 802102 max 802102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 802102 Ave neighs/atom = 200.525 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -17654.596 -17654.596 -17822.862 -17822.862 325.52248 325.52248 41580.158 41580.158 2840.6171 2840.6171 3000 -17642.371 -17642.371 -17819.127 -17819.127 341.94702 341.94702 41641.496 41641.496 -786.72294 -786.72294 Loop time of 54.2961 on 1 procs for 1000 steps with 4000 atoms Performance: 1.591 ns/day, 15.082 hours/ns, 18.418 timesteps/s 31.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.63 | 53.63 | 53.63 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1138 | 0.1138 | 0.1138 | 0.0 | 0.21 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.49033 | 0.49033 | 0.49033 | 0.0 | 0.90 Other | | 0.06145 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 801914 ave 801914 max 801914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801914 Ave neighs/atom = 200.478 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -17642.371 -17642.371 -17819.127 -17819.127 341.94702 341.94702 41641.496 41641.496 -786.72294 -786.72294 4000 -17652.206 -17652.206 -17822.924 -17822.924 330.26659 330.26659 41609.395 41609.395 676.84938 676.84938 Loop time of 53.9729 on 1 procs for 1000 steps with 4000 atoms Performance: 1.601 ns/day, 14.992 hours/ns, 18.528 timesteps/s 31.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.223 | 53.223 | 53.223 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18389 | 0.18389 | 0.18389 | 0.0 | 0.34 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.49591 | 0.49591 | 0.49591 | 0.0 | 0.92 Other | | 0.06981 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 801702 ave 801702 max 801702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801702 Ave neighs/atom = 200.425 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -17652.206 -17652.206 -17822.924 -17822.924 330.26659 330.26659 41609.395 41609.395 676.84938 676.84938 5000 -17644.136 -17644.136 -17820.066 -17820.066 340.34944 340.34944 41623.785 41623.785 70.086627 70.086627 Loop time of 54.8047 on 1 procs for 1000 steps with 4000 atoms Performance: 1.577 ns/day, 15.224 hours/ns, 18.247 timesteps/s 30.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.838 | 53.838 | 53.838 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20398 | 0.20398 | 0.20398 | 0.0 | 0.37 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.70072 | 0.70072 | 0.70072 | 0.0 | 1.28 Other | | 0.06152 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 801802 ave 801802 max 801802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801802 Ave neighs/atom = 200.451 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 338.807875223655, Press = -149.068049876908 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -17644.136 -17644.136 -17820.066 -17820.066 340.34944 340.34944 41623.785 41623.785 70.086627 70.086627 6000 -17651.513 -17651.513 -17821.213 -17821.213 328.29512 328.29512 41612.852 41612.852 715.12508 715.12508 Loop time of 54.1101 on 1 procs for 1000 steps with 4000 atoms Performance: 1.597 ns/day, 15.031 hours/ns, 18.481 timesteps/s 31.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.3 | 53.3 | 53.3 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15578 | 0.15578 | 0.15578 | 0.0 | 0.29 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.63274 | 0.63274 | 0.63274 | 0.0 | 1.17 Other | | 0.02181 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 801688 ave 801688 max 801688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801688 Ave neighs/atom = 200.422 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.990547368391, Press = 22.0075757872287 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -17651.513 -17651.513 -17821.213 -17821.213 328.29512 328.29512 41612.852 41612.852 715.12508 715.12508 7000 -17645.528 -17645.528 -17817.673 -17817.673 333.02728 333.02728 41635.277 41635.277 -231.46033 -231.46033 Loop time of 53.7292 on 1 procs for 1000 steps with 4000 atoms Performance: 1.608 ns/day, 14.925 hours/ns, 18.612 timesteps/s 31.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.02 | 53.02 | 53.02 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19367 | 0.19367 | 0.19367 | 0.0 | 0.36 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.32453 | 0.32453 | 0.32453 | 0.0 | 0.60 Other | | 0.1915 | | | 0.36 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 801642 ave 801642 max 801642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801642 Ave neighs/atom = 200.411 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.285983894828, Press = 8.88704752942734 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -17645.528 -17645.528 -17817.673 -17817.673 333.02728 333.02728 41635.277 41635.277 -231.46033 -231.46033 8000 -17648.579 -17648.579 -17823.92 -17823.92 339.20901 339.20901 41610.464 41610.464 515.36099 515.36099 Loop time of 54.1089 on 1 procs for 1000 steps with 4000 atoms Performance: 1.597 ns/day, 15.030 hours/ns, 18.481 timesteps/s 31.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.267 | 53.267 | 53.267 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2243 | 0.2243 | 0.2243 | 0.0 | 0.41 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.57631 | 0.57631 | 0.57631 | 0.0 | 1.07 Other | | 0.04161 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 801692 ave 801692 max 801692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801692 Ave neighs/atom = 200.423 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.09629266526, Press = -1.44730944772772 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -17648.579 -17648.579 -17823.92 -17823.92 339.20901 339.20901 41610.464 41610.464 515.36099 515.36099 9000 -17651.317 -17651.317 -17823.451 -17823.451 333.00562 333.00562 41632.545 41632.545 -1290.6698 -1290.6698 Loop time of 54.4178 on 1 procs for 1000 steps with 4000 atoms Performance: 1.588 ns/day, 15.116 hours/ns, 18.376 timesteps/s 31.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.556 | 53.556 | 53.556 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23431 | 0.23431 | 0.23431 | 0.0 | 0.43 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.54629 | 0.54629 | 0.54629 | 0.0 | 1.00 Other | | 0.08156 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 801578 ave 801578 max 801578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801578 Ave neighs/atom = 200.394 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.523518623213, Press = -0.783046901594853 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -17651.317 -17651.317 -17823.451 -17823.451 333.00562 333.00562 41632.545 41632.545 -1290.6698 -1290.6698 10000 -17646.387 -17646.387 -17821.112 -17821.112 338.01728 338.01728 41629.37 41629.37 -192.488 -192.488 Loop time of 54.061 on 1 procs for 1000 steps with 4000 atoms Performance: 1.598 ns/day, 15.017 hours/ns, 18.498 timesteps/s 31.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.299 | 53.299 | 53.299 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15402 | 0.15402 | 0.15402 | 0.0 | 0.28 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.54687 | 0.54687 | 0.54687 | 0.0 | 1.01 Other | | 0.06151 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 801586 ave 801586 max 801586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801586 Ave neighs/atom = 200.397 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.352832011444, Press = 4.82086201151492 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -17646.387 -17646.387 -17821.112 -17821.112 338.01728 338.01728 41629.37 41629.37 -192.488 -192.488 11000 -17651.906 -17651.906 -17823.072 -17823.072 331.13237 331.13237 41582.824 41582.824 2835.9971 2835.9971 Loop time of 52.1559 on 1 procs for 1000 steps with 4000 atoms Performance: 1.657 ns/day, 14.488 hours/ns, 19.173 timesteps/s 32.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.385 | 51.385 | 51.385 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13389 | 0.13389 | 0.13389 | 0.0 | 0.26 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.56502 | 0.56502 | 0.56502 | 0.0 | 1.08 Other | | 0.07154 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 801636 ave 801636 max 801636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801636 Ave neighs/atom = 200.409 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.017234721964, Press = 0.41334956357156 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -17651.906 -17651.906 -17823.072 -17823.072 331.13237 331.13237 41582.824 41582.824 2835.9971 2835.9971 12000 -17648.901 -17648.901 -17820.307 -17820.307 331.59731 331.59731 41564.847 41564.847 5381.3227 5381.3227 Loop time of 52.2344 on 1 procs for 1000 steps with 4000 atoms Performance: 1.654 ns/day, 14.510 hours/ns, 19.144 timesteps/s 32.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.548 | 51.548 | 51.548 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18829 | 0.18829 | 0.18829 | 0.0 | 0.36 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.43609 | 0.43609 | 0.43609 | 0.0 | 0.83 Other | | 0.06152 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 802058 ave 802058 max 802058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 802058 Ave neighs/atom = 200.514 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.742994877354, Press = 5.33185695549132 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -17648.901 -17648.901 -17820.307 -17820.307 331.59731 331.59731 41564.847 41564.847 5381.3227 5381.3227 13000 -17651.931 -17651.931 -17820.77 -17820.77 326.63163 326.63163 41635.49 41635.49 -710.70804 -710.70804 Loop time of 52.2616 on 1 procs for 1000 steps with 4000 atoms Performance: 1.653 ns/day, 14.517 hours/ns, 19.135 timesteps/s 32.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.619 | 51.619 | 51.619 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094626 | 0.094626 | 0.094626 | 0.0 | 0.18 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.48653 | 0.48653 | 0.48653 | 0.0 | 0.93 Other | | 0.06181 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 802234 ave 802234 max 802234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 802234 Ave neighs/atom = 200.559 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.734378563851, Press = -1.05027385459864 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -17651.931 -17651.931 -17820.77 -17820.77 326.63163 326.63163 41635.49 41635.49 -710.70804 -710.70804 14000 -17645.955 -17645.955 -17820.705 -17820.705 338.06581 338.06581 41644.007 41644.007 -1416.8644 -1416.8644 Loop time of 53.0034 on 1 procs for 1000 steps with 4000 atoms Performance: 1.630 ns/day, 14.723 hours/ns, 18.867 timesteps/s 31.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.222 | 52.222 | 52.222 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22421 | 0.22421 | 0.22421 | 0.0 | 0.42 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.53554 | 0.53554 | 0.53554 | 0.0 | 1.01 Other | | 0.02164 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 801628 ave 801628 max 801628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801628 Ave neighs/atom = 200.407 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.96707810587, Press = 4.92613748620812 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -17645.955 -17645.955 -17820.705 -17820.705 338.06581 338.06581 41644.007 41644.007 -1416.8644 -1416.8644 15000 -17648.017 -17648.017 -17820.172 -17820.172 333.04389 333.04389 41574.876 41574.876 4508.5846 4508.5846 Loop time of 53.5598 on 1 procs for 1000 steps with 4000 atoms Performance: 1.613 ns/day, 14.878 hours/ns, 18.671 timesteps/s 31.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.736 | 52.736 | 52.736 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15489 | 0.15489 | 0.15489 | 0.0 | 0.29 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.55718 | 0.55718 | 0.55718 | 0.0 | 1.04 Other | | 0.1119 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 801534 ave 801534 max 801534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801534 Ave neighs/atom = 200.383 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.975403691118, Press = 5.62446547802264 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -17648.017 -17648.017 -17820.172 -17820.172 333.04389 333.04389 41574.876 41574.876 4508.5846 4508.5846 16000 -17653.216 -17653.216 -17822.82 -17822.82 328.11053 328.11053 41630.001 41630.001 -979.74697 -979.74697 Loop time of 52.1791 on 1 procs for 1000 steps with 4000 atoms Performance: 1.656 ns/day, 14.494 hours/ns, 19.165 timesteps/s 32.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.498 | 51.498 | 51.498 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23485 | 0.23485 | 0.23485 | 0.0 | 0.45 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.42471 | 0.42471 | 0.42471 | 0.0 | 0.81 Other | | 0.02143 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 802150 ave 802150 max 802150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 802150 Ave neighs/atom = 200.537 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.940658035387, Press = 3.28326503027542 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -17653.216 -17653.216 -17822.82 -17822.82 328.11053 328.11053 41630.001 41630.001 -979.74697 -979.74697 17000 -17645.686 -17645.686 -17820.796 -17820.796 338.76052 338.76052 41586.574 41586.574 3143.0049 3143.0049 Loop time of 51.315 on 1 procs for 1000 steps with 4000 atoms Performance: 1.684 ns/day, 14.254 hours/ns, 19.487 timesteps/s 33.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.591 | 50.591 | 50.591 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.144 | 0.144 | 0.144 | 0.0 | 0.28 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.49776 | 0.49776 | 0.49776 | 0.0 | 0.97 Other | | 0.08197 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 801632 ave 801632 max 801632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801632 Ave neighs/atom = 200.408 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.837471318235, Press = -0.533946945391256 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -17645.686 -17645.686 -17820.796 -17820.796 338.76052 338.76052 41586.574 41586.574 3143.0049 3143.0049 18000 -17645.854 -17645.854 -17817.52 -17817.52 332.09876 332.09876 41628.424 41628.424 74.586576 74.586576 Loop time of 50.8747 on 1 procs for 1000 steps with 4000 atoms Performance: 1.698 ns/day, 14.132 hours/ns, 19.656 timesteps/s 33.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.066 | 50.066 | 50.066 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27612 | 0.27612 | 0.27612 | 0.0 | 0.54 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.51146 | 0.51146 | 0.51146 | 0.0 | 1.01 Other | | 0.02139 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 801982 ave 801982 max 801982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801982 Ave neighs/atom = 200.495 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.78141576525, Press = 3.82095032626731 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -17645.854 -17645.854 -17817.52 -17817.52 332.09876 332.09876 41628.424 41628.424 74.586576 74.586576 19000 -17647.034 -17647.034 -17822.763 -17822.763 339.95929 339.95929 41619.728 41619.728 -13.479352 -13.479352 Loop time of 51.138 on 1 procs for 1000 steps with 4000 atoms Performance: 1.690 ns/day, 14.205 hours/ns, 19.555 timesteps/s 33.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.31 | 50.31 | 50.31 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25506 | 0.25506 | 0.25506 | 0.0 | 0.50 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.55086 | 0.55086 | 0.55086 | 0.0 | 1.08 Other | | 0.02162 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 801650 ave 801650 max 801650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801650 Ave neighs/atom = 200.412 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.796108652073, Press = 7.58263498243491 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -17647.034 -17647.034 -17822.763 -17822.763 339.95929 339.95929 41619.728 41619.728 -13.479352 -13.479352 20000 -17647.707 -17647.707 -17817.227 -17817.227 327.9474 327.9474 41642.069 41642.069 -492.07813 -492.07813 Loop time of 50.7066 on 1 procs for 1000 steps with 4000 atoms Performance: 1.704 ns/day, 14.085 hours/ns, 19.721 timesteps/s 33.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.026 | 50.026 | 50.026 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091699 | 0.091699 | 0.091699 | 0.0 | 0.18 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.52766 | 0.52766 | 0.52766 | 0.0 | 1.04 Other | | 0.06153 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 801782 ave 801782 max 801782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801782 Ave neighs/atom = 200.446 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.819695401853, Press = -0.728831601736803 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -17647.707 -17647.707 -17817.227 -17817.227 327.9474 327.9474 41642.069 41642.069 -492.07813 -492.07813 21000 -17649.703 -17649.703 -17819.666 -17819.666 328.80365 328.80365 41633.496 41633.496 -435.37657 -435.37657 Loop time of 47.5002 on 1 procs for 1000 steps with 4000 atoms Performance: 1.819 ns/day, 13.195 hours/ns, 21.053 timesteps/s 35.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.749 | 46.749 | 46.749 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13347 | 0.13347 | 0.13347 | 0.0 | 0.28 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.55565 | 0.55565 | 0.55565 | 0.0 | 1.17 Other | | 0.06192 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 801618 ave 801618 max 801618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801618 Ave neighs/atom = 200.405 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.841692762887, Press = 2.49959235309597 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -17649.703 -17649.703 -17819.666 -17819.666 328.80365 328.80365 41633.496 41633.496 -435.37657 -435.37657 22000 -17649.205 -17649.205 -17819.714 -17819.714 329.85986 329.85986 41603.858 41603.858 2134.4658 2134.4658 Loop time of 48.3174 on 1 procs for 1000 steps with 4000 atoms Performance: 1.788 ns/day, 13.421 hours/ns, 20.696 timesteps/s 35.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.636 | 47.636 | 47.636 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17439 | 0.17439 | 0.17439 | 0.0 | 0.36 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.44587 | 0.44587 | 0.44587 | 0.0 | 0.92 Other | | 0.06149 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 801576 ave 801576 max 801576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801576 Ave neighs/atom = 200.394 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.886758700728, Press = 0.942446402028378 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -17649.205 -17649.205 -17819.714 -17819.714 329.85986 329.85986 41603.858 41603.858 2134.4658 2134.4658 23000 -17646.17 -17646.17 -17821.875 -17821.875 339.91408 339.91408 41632.831 41632.831 -496.86448 -496.86448 Loop time of 48.2377 on 1 procs for 1000 steps with 4000 atoms Performance: 1.791 ns/day, 13.399 hours/ns, 20.731 timesteps/s 35.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.544 | 47.544 | 47.544 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13706 | 0.13706 | 0.13706 | 0.0 | 0.28 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.49516 | 0.49516 | 0.49516 | 0.0 | 1.03 Other | | 0.06126 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 801902 ave 801902 max 801902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801902 Ave neighs/atom = 200.476 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.8703007724, Press = -2.65458468277319 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -17646.17 -17646.17 -17821.875 -17821.875 339.91408 339.91408 41632.831 41632.831 -496.86448 -496.86448 24000 -17649.617 -17649.617 -17820.797 -17820.797 331.15841 331.15841 41606.521 41606.521 1680.8206 1680.8206 Loop time of 47.8141 on 1 procs for 1000 steps with 4000 atoms Performance: 1.807 ns/day, 13.282 hours/ns, 20.914 timesteps/s 35.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.212 | 47.212 | 47.212 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1142 | 0.1142 | 0.1142 | 0.0 | 0.24 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.42659 | 0.42659 | 0.42659 | 0.0 | 0.89 Other | | 0.06176 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 801464 ave 801464 max 801464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801464 Ave neighs/atom = 200.366 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.935972586606, Press = 5.21832064971643 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -17649.617 -17649.617 -17820.797 -17820.797 331.15841 331.15841 41606.521 41606.521 1680.8206 1680.8206 25000 -17642.24 -17642.24 -17815.9 -17815.9 335.95733 335.95733 41646.793 41646.793 -286.2494 -286.2494 Loop time of 43.506 on 1 procs for 1000 steps with 4000 atoms Performance: 1.986 ns/day, 12.085 hours/ns, 22.985 timesteps/s 38.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.749 | 42.749 | 42.749 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15401 | 0.15401 | 0.15401 | 0.0 | 0.35 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.56121 | 0.56121 | 0.56121 | 0.0 | 1.29 Other | | 0.04165 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 801856 ave 801856 max 801856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801856 Ave neighs/atom = 200.464 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.047411894717, Press = 1.00211749897584 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -17642.24 -17642.24 -17815.9 -17815.9 335.95733 335.95733 41646.793 41646.793 -286.2494 -286.2494 26000 -17648.531 -17648.531 -17820.211 -17820.211 332.12673 332.12673 41627.069 41627.069 39.784458 39.784458 Loop time of 45.2842 on 1 procs for 1000 steps with 4000 atoms Performance: 1.908 ns/day, 12.579 hours/ns, 22.083 timesteps/s 36.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.634 | 44.634 | 44.634 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073574 | 0.073574 | 0.073574 | 0.0 | 0.16 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.49499 | 0.49499 | 0.49499 | 0.0 | 1.09 Other | | 0.08151 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 801502 ave 801502 max 801502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801502 Ave neighs/atom = 200.375 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.147169027128, Press = 0.830451253783406 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -17648.531 -17648.531 -17820.211 -17820.211 332.12673 332.12673 41627.069 41627.069 39.784458 39.784458 27000 -17640.606 -17640.606 -17816.639 -17816.639 340.54785 340.54785 41628.412 41628.412 1000.6626 1000.6626 Loop time of 45.3866 on 1 procs for 1000 steps with 4000 atoms Performance: 1.904 ns/day, 12.607 hours/ns, 22.033 timesteps/s 36.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.571 | 44.571 | 44.571 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15385 | 0.15385 | 0.15385 | 0.0 | 0.34 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.58008 | 0.58008 | 0.58008 | 0.0 | 1.28 Other | | 0.08142 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 801672 ave 801672 max 801672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801672 Ave neighs/atom = 200.418 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.205928448089, Press = 3.81115530219193 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -17640.606 -17640.606 -17816.639 -17816.639 340.54785 340.54785 41628.412 41628.412 1000.6626 1000.6626 28000 -17649.103 -17649.103 -17817.207 -17817.207 325.21008 325.21008 41635.106 41635.106 13.259872 13.259872 Loop time of 46.0019 on 1 procs for 1000 steps with 4000 atoms Performance: 1.878 ns/day, 12.778 hours/ns, 21.738 timesteps/s 36.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.29 | 45.29 | 45.29 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20433 | 0.20433 | 0.20433 | 0.0 | 0.44 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.44694 | 0.44694 | 0.44694 | 0.0 | 0.97 Other | | 0.06078 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 801682 ave 801682 max 801682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801682 Ave neighs/atom = 200.421 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.238043150728, Press = 0.584460181217659 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -17649.103 -17649.103 -17817.207 -17817.207 325.21008 325.21008 41635.106 41635.106 13.259872 13.259872 29000 -17638.703 -17638.703 -17812.805 -17812.805 336.81313 336.81313 41657.439 41657.439 -411.63607 -411.63607 Loop time of 47.5337 on 1 procs for 1000 steps with 4000 atoms Performance: 1.818 ns/day, 13.204 hours/ns, 21.038 timesteps/s 35.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.853 | 46.853 | 46.853 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13426 | 0.13426 | 0.13426 | 0.0 | 0.28 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.52506 | 0.52506 | 0.52506 | 0.0 | 1.10 Other | | 0.0214 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 801706 ave 801706 max 801706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801706 Ave neighs/atom = 200.427 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.292753165951, Press = 1.92733657579897 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -17638.703 -17638.703 -17812.805 -17812.805 336.81313 336.81313 41657.439 41657.439 -411.63607 -411.63607 30000 -17648.053 -17648.053 -17820.636 -17820.636 333.87445 333.87445 41664.037 41664.037 -3266.3617 -3266.3617 Loop time of 46.1886 on 1 procs for 1000 steps with 4000 atoms Performance: 1.871 ns/day, 12.830 hours/ns, 21.650 timesteps/s 36.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.547 | 45.547 | 45.547 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21394 | 0.21394 | 0.21394 | 0.0 | 0.46 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.3862 | 0.3862 | 0.3862 | 0.0 | 0.84 Other | | 0.04143 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 801704 ave 801704 max 801704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801704 Ave neighs/atom = 200.426 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.38754159871, Press = -0.968927344220875 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -17648.053 -17648.053 -17820.636 -17820.636 333.87445 333.87445 41664.037 41664.037 -3266.3617 -3266.3617 31000 -17642.065 -17642.065 -17818.071 -17818.071 340.49545 340.49545 41623.708 41623.708 1090.5687 1090.5687 Loop time of 44.9537 on 1 procs for 1000 steps with 4000 atoms Performance: 1.922 ns/day, 12.487 hours/ns, 22.245 timesteps/s 37.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.263 | 44.263 | 44.263 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16408 | 0.16408 | 0.16408 | 0.0 | 0.36 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.44448 | 0.44448 | 0.44448 | 0.0 | 0.99 Other | | 0.0817 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 801500 ave 801500 max 801500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801500 Ave neighs/atom = 200.375 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.41248702667, Press = 0.407011899118886 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -17642.065 -17642.065 -17818.071 -17818.071 340.49545 340.49545 41623.708 41623.708 1090.5687 1090.5687 32000 -17649.613 -17649.613 -17819.684 -17819.684 329.01522 329.01522 41613.41 41613.41 1451.0468 1451.0468 Loop time of 44.6827 on 1 procs for 1000 steps with 4000 atoms Performance: 1.934 ns/day, 12.412 hours/ns, 22.380 timesteps/s 37.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.144 | 44.144 | 44.144 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11152 | 0.11152 | 0.11152 | 0.0 | 0.25 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.36562 | 0.36562 | 0.36562 | 0.0 | 0.82 Other | | 0.06158 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 801588 ave 801588 max 801588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801588 Ave neighs/atom = 200.397 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.468927214833, Press = -2.38880462095188 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -17649.613 -17649.613 -17819.684 -17819.684 329.01522 329.01522 41613.41 41613.41 1451.0468 1451.0468 33000 -17646.954 -17646.954 -17818.728 -17818.728 332.30977 332.30977 41615.52 41615.52 1378.7878 1378.7878 Loop time of 46.1099 on 1 procs for 1000 steps with 4000 atoms Performance: 1.874 ns/day, 12.808 hours/ns, 21.687 timesteps/s 36.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.363 | 45.363 | 45.363 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12403 | 0.12403 | 0.12403 | 0.0 | 0.27 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.52122 | 0.52122 | 0.52122 | 0.0 | 1.13 Other | | 0.1017 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 801676 ave 801676 max 801676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801676 Ave neighs/atom = 200.419 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.457264136464, Press = -0.138157145757201 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -17646.954 -17646.954 -17818.728 -17818.728 332.30977 332.30977 41615.52 41615.52 1378.7878 1378.7878 34000 -17645.804 -17645.804 -17817.007 -17817.007 331.204 331.204 41611.506 41611.506 2329.2121 2329.2121 Loop time of 44.3787 on 1 procs for 1000 steps with 4000 atoms Performance: 1.947 ns/day, 12.327 hours/ns, 22.533 timesteps/s 37.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.709 | 43.709 | 43.709 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15365 | 0.15365 | 0.15365 | 0.0 | 0.35 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.47412 | 0.47412 | 0.47412 | 0.0 | 1.07 Other | | 0.04152 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 801730 ave 801730 max 801730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801730 Ave neighs/atom = 200.433 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.516672417891, Press = 0.513608176299306 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -17645.804 -17645.804 -17817.007 -17817.007 331.204 331.204 41611.506 41611.506 2329.2121 2329.2121 35000 -17649.523 -17649.523 -17818.136 -17818.136 326.19215 326.19215 41608.818 41608.818 1702.9112 1702.9112 Loop time of 44.3497 on 1 procs for 1000 steps with 4000 atoms Performance: 1.948 ns/day, 12.319 hours/ns, 22.548 timesteps/s 37.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.789 | 43.789 | 43.789 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094056 | 0.094056 | 0.094056 | 0.0 | 0.21 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.44526 | 0.44526 | 0.44526 | 0.0 | 1.00 Other | | 0.02178 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 801942 ave 801942 max 801942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801942 Ave neighs/atom = 200.486 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.541184237898, Press = 1.58732650680846 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -17649.523 -17649.523 -17818.136 -17818.136 326.19215 326.19215 41608.818 41608.818 1702.9112 1702.9112 36000 -17650.933 -17650.933 -17820.96 -17820.96 328.92967 328.92967 41613.158 41613.158 878.79884 878.79884 Loop time of 41.6466 on 1 procs for 1000 steps with 4000 atoms Performance: 2.075 ns/day, 11.568 hours/ns, 24.012 timesteps/s 39.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.796 | 40.796 | 40.796 | 0.0 | 97.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19428 | 0.19428 | 0.19428 | 0.0 | 0.47 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.58476 | 0.58476 | 0.58476 | 0.0 | 1.40 Other | | 0.07148 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 802058 ave 802058 max 802058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 802058 Ave neighs/atom = 200.514 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.56118352406, Press = 0.25194424243541 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -17650.933 -17650.933 -17820.96 -17820.96 328.92967 328.92967 41613.158 41613.158 878.79884 878.79884 37000 -17643.231 -17643.231 -17816.867 -17816.867 335.91001 335.91001 41624.443 41624.443 1294.0835 1294.0835 Loop time of 40.1888 on 1 procs for 1000 steps with 4000 atoms Performance: 2.150 ns/day, 11.164 hours/ns, 24.883 timesteps/s 41.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.729 | 39.729 | 39.729 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15367 | 0.15367 | 0.15367 | 0.0 | 0.38 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.26443 | 0.26443 | 0.26443 | 0.0 | 0.66 Other | | 0.04146 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 801780 ave 801780 max 801780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801780 Ave neighs/atom = 200.445 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.560797125111, Press = 2.55855578444881 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -17643.231 -17643.231 -17816.867 -17816.867 335.91001 335.91001 41624.443 41624.443 1294.0835 1294.0835 38000 -17648.763 -17648.763 -17818.847 -17818.847 329.03891 329.03891 41616.152 41616.152 1336.1073 1336.1073 Loop time of 38.7559 on 1 procs for 1000 steps with 4000 atoms Performance: 2.229 ns/day, 10.766 hours/ns, 25.803 timesteps/s 43.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.307 | 38.307 | 38.307 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11351 | 0.11351 | 0.11351 | 0.0 | 0.29 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.31396 | 0.31396 | 0.31396 | 0.0 | 0.81 Other | | 0.02117 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 801810 ave 801810 max 801810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801810 Ave neighs/atom = 200.452 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.598776671486, Press = 2.41681320274603 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -17648.763 -17648.763 -17818.847 -17818.847 329.03891 329.03891 41616.152 41616.152 1336.1073 1336.1073 39000 -17646.81 -17646.81 -17817.19 -17817.19 329.61194 329.61194 41644.469 41644.469 -624.47183 -624.47183 Loop time of 40.3213 on 1 procs for 1000 steps with 4000 atoms Performance: 2.143 ns/day, 11.200 hours/ns, 24.801 timesteps/s 41.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.841 | 39.841 | 39.841 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11414 | 0.11414 | 0.11414 | 0.0 | 0.28 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 0.28441 | 0.28441 | 0.28441 | 0.0 | 0.71 Other | | 0.08154 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 801908 ave 801908 max 801908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801908 Ave neighs/atom = 200.477 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.589617021325, Press = -1.78055975050799 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -17646.81 -17646.81 -17817.19 -17817.19 329.61194 329.61194 41644.469 41644.469 -624.47183 -624.47183 40000 -17645.673 -17645.673 -17821.634 -17821.634 340.40665 340.40665 41671.684 41671.684 -3925.774 -3925.774 Loop time of 39.7845 on 1 procs for 1000 steps with 4000 atoms Performance: 2.172 ns/day, 11.051 hours/ns, 25.135 timesteps/s 42.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.132 | 39.132 | 39.132 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071393 | 0.071393 | 0.071393 | 0.0 | 0.18 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.51082 | 0.51082 | 0.51082 | 0.0 | 1.28 Other | | 0.07008 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 801630 ave 801630 max 801630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801630 Ave neighs/atom = 200.407 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.565999561802, Press = 1.45763687488032 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -17645.673 -17645.673 -17821.634 -17821.634 340.40665 340.40665 41671.684 41671.684 -3925.774 -3925.774 41000 -17644.123 -17644.123 -17817.168 -17817.168 334.76774 334.76774 41609.399 41609.399 2248.9306 2248.9306 Loop time of 40.5023 on 1 procs for 1000 steps with 4000 atoms Performance: 2.133 ns/day, 11.251 hours/ns, 24.690 timesteps/s 40.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.032 | 40.032 | 40.032 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10364 | 0.10364 | 0.10364 | 0.0 | 0.26 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.34534 | 0.34534 | 0.34534 | 0.0 | 0.85 Other | | 0.02129 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 801348 ave 801348 max 801348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801348 Ave neighs/atom = 200.337 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.512709137615, Press = 0.191983768890515 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -17644.123 -17644.123 -17817.168 -17817.168 334.76774 334.76774 41609.399 41609.399 2248.9306 2248.9306 42000 -17654.346 -17654.346 -17821.802 -17821.802 323.95566 323.95566 41593.596 41593.596 2542.8152 2542.8152 Loop time of 42.0007 on 1 procs for 1000 steps with 4000 atoms Performance: 2.057 ns/day, 11.667 hours/ns, 23.809 timesteps/s 39.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.389 | 41.389 | 41.389 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1138 | 0.1138 | 0.1138 | 0.0 | 0.27 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.4367 | 0.4367 | 0.4367 | 0.0 | 1.04 Other | | 0.06154 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 801950 ave 801950 max 801950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801950 Ave neighs/atom = 200.488 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.503630891363, Press = -0.693147495422551 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -17654.346 -17654.346 -17821.802 -17821.802 323.95566 323.95566 41593.596 41593.596 2542.8152 2542.8152 43000 -17647.217 -17647.217 -17818.913 -17818.913 332.15645 332.15645 41615.195 41615.195 1271.4714 1271.4714 Loop time of 47.7491 on 1 procs for 1000 steps with 4000 atoms Performance: 1.809 ns/day, 13.264 hours/ns, 20.943 timesteps/s 35.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.927 | 46.927 | 46.927 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23406 | 0.23406 | 0.23406 | 0.0 | 0.49 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.54607 | 0.54607 | 0.54607 | 0.0 | 1.14 Other | | 0.04151 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 801898 ave 801898 max 801898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801898 Ave neighs/atom = 200.475 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.457622230671, Press = 1.24704400329102 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -17647.217 -17647.217 -17818.913 -17818.913 332.15645 332.15645 41615.195 41615.195 1271.4714 1271.4714 44000 -17654.55 -17654.55 -17824.102 -17824.102 328.00898 328.00898 41601.592 41601.592 1347.7911 1347.7911 Loop time of 43.8921 on 1 procs for 1000 steps with 4000 atoms Performance: 1.968 ns/day, 12.192 hours/ns, 22.783 timesteps/s 38.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.997 | 42.997 | 42.997 | 0.0 | 97.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11455 | 0.11455 | 0.11455 | 0.0 | 0.26 Output | 0.020085 | 0.020085 | 0.020085 | 0.0 | 0.05 Modify | 0.65926 | 0.65926 | 0.65926 | 0.0 | 1.50 Other | | 0.1016 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 801564 ave 801564 max 801564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801564 Ave neighs/atom = 200.391 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.405607659029, Press = 0.396271780756576 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -17654.55 -17654.55 -17824.102 -17824.102 328.00898 328.00898 41601.592 41601.592 1347.7911 1347.7911 45000 -17648.916 -17648.916 -17820.337 -17820.337 331.6251 331.6251 41642.082 41642.082 -929.5101 -929.5101 Loop time of 47.847 on 1 procs for 1000 steps with 4000 atoms Performance: 1.806 ns/day, 13.291 hours/ns, 20.900 timesteps/s 35.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.174 | 47.174 | 47.174 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19434 | 0.19434 | 0.19434 | 0.0 | 0.41 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.39698 | 0.39698 | 0.39698 | 0.0 | 0.83 Other | | 0.08151 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 801788 ave 801788 max 801788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801788 Ave neighs/atom = 200.447 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.397425062548, Press = 0.125815595103273 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -17648.916 -17648.916 -17820.337 -17820.337 331.6251 331.6251 41642.082 41642.082 -929.5101 -929.5101 46000 -17648.452 -17648.452 -17819.17 -17819.17 330.26407 330.26407 41621.91 41621.91 475.43721 475.43721 Loop time of 46.9678 on 1 procs for 1000 steps with 4000 atoms Performance: 1.840 ns/day, 13.047 hours/ns, 21.291 timesteps/s 35.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.202 | 46.202 | 46.202 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16045 | 0.16045 | 0.16045 | 0.0 | 0.34 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.5236 | 0.5236 | 0.5236 | 0.0 | 1.11 Other | | 0.0815 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 801476 ave 801476 max 801476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801476 Ave neighs/atom = 200.369 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.337932464929, Press = 0.732110939092494 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -17648.452 -17648.452 -17819.17 -17819.17 330.26407 330.26407 41621.91 41621.91 475.43721 475.43721 47000 -17648.214 -17648.214 -17819.819 -17819.819 331.98279 331.98279 41655.004 41655.004 -2185.8052 -2185.8052 Loop time of 44.3329 on 1 procs for 1000 steps with 4000 atoms Performance: 1.949 ns/day, 12.315 hours/ns, 22.557 timesteps/s 37.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.623 | 43.623 | 43.623 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25429 | 0.25429 | 0.25429 | 0.0 | 0.57 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.39362 | 0.39362 | 0.39362 | 0.0 | 0.89 Other | | 0.06152 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 801722 ave 801722 max 801722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801722 Ave neighs/atom = 200.43 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${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 41627.901270399 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0