# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 2.855324625968933*${_u_distance} variable latticeconst_converted equal 2.855324625968933*1 lattice bcc ${latticeconst_converted} lattice bcc 2.85532462596893 Lattice spacing in x,y,z = 2.85532 2.85532 2.85532 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (28.5532 28.5532 28.5532) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000353098 secs variable mass_converted equal 55.845*${_u_mass} variable mass_converted equal 55.845*1 # specify which KIM Model to use pair_style kim EAM_Dynamo_BonnyPasianotCastin_2009_FeCuNi__MO_469343973171_005 pair_coeff * * 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 23279.1153807964 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23279.1153807964/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23279.1153807964/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 23279.1153807964/(1*1*${_u_distance}) variable V0_metal equal 23279.1153807964/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 23279.1153807964*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 23279.1153807964 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 273.15*${_u_temperature} variable temp_converted equal 273.15*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 273.15 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 273.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "273.15 - 0.2" variable T_up equal "273.15 + 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -8174.2907 -8174.2907 -8244.8702 -8244.8702 273.15 273.15 23279.115 23279.115 3238.3929 3238.3929 1000 -8099.708 -8099.708 -8164.741 -8164.741 251.68434 251.68434 23390.613 23390.613 -2461.3072 -2461.3072 Loop time of 26.5597 on 1 procs for 1000 steps with 2000 atoms Performance: 3.253 ns/day, 7.378 hours/ns, 37.651 timesteps/s 24.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.911 | 25.911 | 25.911 | 0.0 | 97.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1438 | 0.1438 | 0.1438 | 0.0 | 0.54 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.00 Modify | 0.43055 | 0.43055 | 0.43055 | 0.0 | 1.62 Other | | 0.07397 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 336000 ave 336000 max 336000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336000 Ave neighs/atom = 168 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -8099.708 -8099.708 -8164.741 -8164.741 251.68434 251.68434 23390.613 23390.613 -2461.3072 -2461.3072 2000 -8099.5294 -8099.5294 -8172.5194 -8172.5194 282.47916 282.47916 23393.17 23393.17 -3126.2993 -3126.2993 Loop time of 26.9683 on 1 procs for 1000 steps with 2000 atoms Performance: 3.204 ns/day, 7.491 hours/ns, 37.081 timesteps/s 24.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.455 | 26.455 | 26.455 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18627 | 0.18627 | 0.18627 | 0.0 | 0.69 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.31337 | 0.31337 | 0.31337 | 0.0 | 1.16 Other | | 0.01358 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333168 ave 333168 max 333168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333168 Ave neighs/atom = 166.584 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -8099.5294 -8099.5294 -8172.5194 -8172.5194 282.47916 282.47916 23393.17 23393.17 -3126.2993 -3126.2993 3000 -8100.4561 -8100.4561 -8165.8063 -8165.8063 252.91208 252.91208 23356.227 23356.227 18.118491 18.118491 Loop time of 26.9799 on 1 procs for 1000 steps with 2000 atoms Performance: 3.202 ns/day, 7.494 hours/ns, 37.065 timesteps/s 24.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.471 | 26.471 | 26.471 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20645 | 0.20645 | 0.20645 | 0.0 | 0.77 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.00 Modify | 0.25816 | 0.25816 | 0.25816 | 0.0 | 0.96 Other | | 0.04426 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334172 ave 334172 max 334172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334172 Ave neighs/atom = 167.086 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -8100.4561 -8100.4561 -8165.8063 -8165.8063 252.91208 252.91208 23356.227 23356.227 18.118491 18.118491 4000 -8098.8367 -8098.8367 -8169.6473 -8169.6473 274.04444 274.04444 23382.028 23382.028 -2020.2472 -2020.2472 Loop time of 26.2488 on 1 procs for 1000 steps with 2000 atoms Performance: 3.292 ns/day, 7.291 hours/ns, 38.097 timesteps/s 24.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.861 | 25.861 | 25.861 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076147 | 0.076147 | 0.076147 | 0.0 | 0.29 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.23763 | 0.23763 | 0.23763 | 0.0 | 0.91 Other | | 0.07399 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333976 ave 333976 max 333976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333976 Ave neighs/atom = 166.988 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -8098.8367 -8098.8367 -8169.6473 -8169.6473 274.04444 274.04444 23382.028 23382.028 -2020.2472 -2020.2472 5000 -8101.2871 -8101.2871 -8169.1609 -8169.1609 262.6787 262.6787 23363.083 23363.083 -306.32956 -306.32956 Loop time of 26.1484 on 1 procs for 1000 steps with 2000 atoms Performance: 3.304 ns/day, 7.263 hours/ns, 38.243 timesteps/s 24.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.458 | 25.458 | 25.458 | 0.0 | 97.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14679 | 0.14679 | 0.14679 | 0.0 | 0.56 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.43817 | 0.43817 | 0.43817 | 0.0 | 1.68 Other | | 0.1053 | | | 0.40 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334072 ave 334072 max 334072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334072 Ave neighs/atom = 167.036 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 274.858808246038, Press = 316.093150941061 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -8101.2871 -8101.2871 -8169.1609 -8169.1609 262.6787 262.6787 23363.083 23363.083 -306.32956 -306.32956 6000 -8098.6066 -8098.6066 -8170.4441 -8170.4441 278.0186 278.0186 23369.812 23369.812 -979.42369 -979.42369 Loop time of 25.618 on 1 procs for 1000 steps with 2000 atoms Performance: 3.373 ns/day, 7.116 hours/ns, 39.035 timesteps/s 25.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.145 | 25.145 | 25.145 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066186 | 0.066186 | 0.066186 | 0.0 | 0.26 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.37167 | 0.37167 | 0.37167 | 0.0 | 1.45 Other | | 0.03483 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334268 ave 334268 max 334268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334268 Ave neighs/atom = 167.134 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.225565323153, Press = 38.0963840247232 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -8098.6066 -8098.6066 -8170.4441 -8170.4441 278.0186 278.0186 23369.812 23369.812 -979.42369 -979.42369 7000 -8102.6445 -8102.6445 -8173.6103 -8173.6103 274.64504 274.64504 23384.869 23384.869 -1993.843 -1993.843 Loop time of 24.3928 on 1 procs for 1000 steps with 2000 atoms Performance: 3.542 ns/day, 6.776 hours/ns, 40.996 timesteps/s 26.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.943 | 23.943 | 23.943 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19589 | 0.19589 | 0.19589 | 0.0 | 0.80 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.24036 | 0.24036 | 0.24036 | 0.0 | 0.99 Other | | 0.01352 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333956 ave 333956 max 333956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333956 Ave neighs/atom = 166.978 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.059220609203, Press = -0.96847734733504 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -8102.6445 -8102.6445 -8173.6103 -8173.6103 274.64504 274.64504 23384.869 23384.869 -1993.843 -1993.843 8000 -8099.9802 -8099.9802 -8170.3954 -8170.3954 272.51414 272.51414 23378.116 23378.116 -1561.8685 -1561.8685 Loop time of 26.2155 on 1 procs for 1000 steps with 2000 atoms Performance: 3.296 ns/day, 7.282 hours/ns, 38.145 timesteps/s 24.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.524 | 25.524 | 25.524 | 0.0 | 97.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25605 | 0.25605 | 0.25605 | 0.0 | 0.98 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.39174 | 0.39174 | 0.39174 | 0.0 | 1.49 Other | | 0.04371 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334496 ave 334496 max 334496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334496 Ave neighs/atom = 167.248 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.442710177472, Press = -18.42164469216 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -8099.9802 -8099.9802 -8170.3954 -8170.3954 272.51414 272.51414 23378.116 23378.116 -1561.8685 -1561.8685 9000 -8096.9364 -8096.9364 -8171.0967 -8171.0967 287.00807 287.00807 23342.48 23342.48 734.82919 734.82919 Loop time of 27.2736 on 1 procs for 1000 steps with 2000 atoms Performance: 3.168 ns/day, 7.576 hours/ns, 36.665 timesteps/s 24.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.618 | 26.618 | 26.618 | 0.0 | 97.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15713 | 0.15713 | 0.15713 | 0.0 | 0.58 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.46384 | 0.46384 | 0.46384 | 0.0 | 1.70 Other | | 0.03497 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334038 ave 334038 max 334038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334038 Ave neighs/atom = 167.019 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.828627404924, Press = -4.5977725729915 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -8096.9364 -8096.9364 -8171.0967 -8171.0967 287.00807 287.00807 23342.48 23342.48 734.82919 734.82919 10000 -8100.7695 -8100.7695 -8170.6776 -8170.6776 270.55138 270.55138 23310.919 23310.919 2967.23 2967.23 Loop time of 25.9039 on 1 procs for 1000 steps with 2000 atoms Performance: 3.335 ns/day, 7.196 hours/ns, 38.604 timesteps/s 24.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.394 | 25.394 | 25.394 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065457 | 0.065457 | 0.065457 | 0.0 | 0.25 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.43097 | 0.43097 | 0.43097 | 0.0 | 1.66 Other | | 0.01347 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334260 ave 334260 max 334260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334260 Ave neighs/atom = 167.13 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.682010284843, Press = 15.1646734811511 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -8100.7695 -8100.7695 -8170.6776 -8170.6776 270.55138 270.55138 23310.919 23310.919 2967.23 2967.23 11000 -8098.6714 -8098.6714 -8170.3706 -8170.3706 277.48362 277.48362 23332.154 23332.154 1365.4924 1365.4924 Loop time of 24.8878 on 1 procs for 1000 steps with 2000 atoms Performance: 3.472 ns/day, 6.913 hours/ns, 40.180 timesteps/s 25.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.507 | 24.507 | 24.507 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085775 | 0.085775 | 0.085775 | 0.0 | 0.34 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.25202 | 0.25202 | 0.25202 | 0.0 | 1.01 Other | | 0.04325 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334376 ave 334376 max 334376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334376 Ave neighs/atom = 167.188 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.81392174422, Press = 15.4988965119864 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -8098.6714 -8098.6714 -8170.3706 -8170.3706 277.48362 277.48362 23332.154 23332.154 1365.4924 1365.4924 12000 -8098.1947 -8098.1947 -8171.3558 -8171.3558 283.14102 283.14102 23352.829 23352.829 -72.58641 -72.58641 Loop time of 24.6542 on 1 procs for 1000 steps with 2000 atoms Performance: 3.504 ns/day, 6.848 hours/ns, 40.561 timesteps/s 26.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.015 | 24.015 | 24.015 | 0.0 | 97.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19197 | 0.19197 | 0.19197 | 0.0 | 0.78 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.43365 | 0.43365 | 0.43365 | 0.0 | 1.76 Other | | 0.01398 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334330 ave 334330 max 334330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334330 Ave neighs/atom = 167.165 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.96845024409, Press = 11.6371834735608 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -8098.1947 -8098.1947 -8171.3558 -8171.3558 283.14102 283.14102 23352.829 23352.829 -72.58641 -72.58641 13000 -8099.2053 -8099.2053 -8170.1014 -8170.1014 274.37509 274.37509 23351.546 23351.546 231.83004 231.83004 Loop time of 23.0715 on 1 procs for 1000 steps with 2000 atoms Performance: 3.745 ns/day, 6.409 hours/ns, 43.344 timesteps/s 29.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.556 | 22.556 | 22.556 | 0.0 | 97.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097189 | 0.097189 | 0.097189 | 0.0 | 0.42 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.37502 | 0.37502 | 0.37502 | 0.0 | 1.63 Other | | 0.04367 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334366 ave 334366 max 334366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334366 Ave neighs/atom = 167.183 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.349648033494, Press = 8.42360660699334 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -8099.2053 -8099.2053 -8170.1014 -8170.1014 274.37509 274.37509 23351.546 23351.546 231.83004 231.83004 14000 -8098.0132 -8098.0132 -8168.8081 -8168.8081 273.98365 273.98365 23355.652 23355.652 -9.562212 -9.562212 Loop time of 22.0189 on 1 procs for 1000 steps with 2000 atoms Performance: 3.924 ns/day, 6.116 hours/ns, 45.415 timesteps/s 29.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.385 | 21.385 | 21.385 | 0.0 | 97.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23383 | 0.23383 | 0.23383 | 0.0 | 1.06 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.32453 | 0.32453 | 0.32453 | 0.0 | 1.47 Other | | 0.0758 | | | 0.34 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334154 ave 334154 max 334154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334154 Ave neighs/atom = 167.077 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.408427680469, Press = 5.87797512816845 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -8098.0132 -8098.0132 -8168.8081 -8168.8081 273.98365 273.98365 23355.652 23355.652 -9.562212 -9.562212 15000 -8099.5908 -8099.5908 -8168.9642 -8168.9642 268.48217 268.48217 23369.993 23369.993 -935.88398 -935.88398 Loop time of 21.4501 on 1 procs for 1000 steps with 2000 atoms Performance: 4.028 ns/day, 5.958 hours/ns, 46.620 timesteps/s 29.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.746 | 20.746 | 20.746 | 0.0 | 96.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20179 | 0.20179 | 0.20179 | 0.0 | 0.94 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.3828 | 0.3828 | 0.3828 | 0.0 | 1.78 Other | | 0.1198 | | | 0.56 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334242 ave 334242 max 334242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334242 Ave neighs/atom = 167.121 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.63992292276, Press = 6.89425874084085 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -8099.5908 -8099.5908 -8168.9642 -8168.9642 268.48217 268.48217 23369.993 23369.993 -935.88398 -935.88398 16000 -8099.9368 -8099.9368 -8168.5062 -8168.5062 265.37063 265.37063 23393.256 23393.256 -2605.5221 -2605.5221 Loop time of 22.5578 on 1 procs for 1000 steps with 2000 atoms Performance: 3.830 ns/day, 6.266 hours/ns, 44.331 timesteps/s 28.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.146 | 22.146 | 22.146 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10587 | 0.10587 | 0.10587 | 0.0 | 0.47 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.27342 | 0.27342 | 0.27342 | 0.0 | 1.21 Other | | 0.03296 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334196 ave 334196 max 334196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334196 Ave neighs/atom = 167.098 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.569217296321, Press = 7.63924469637305 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -8099.9368 -8099.9368 -8168.5062 -8168.5062 265.37063 265.37063 23393.256 23393.256 -2605.5221 -2605.5221 17000 -8100.3978 -8100.3978 -8170.8846 -8170.8846 272.79134 272.79134 23407.214 23407.214 -3520.2907 -3520.2907 Loop time of 20.9833 on 1 procs for 1000 steps with 2000 atoms Performance: 4.118 ns/day, 5.829 hours/ns, 47.657 timesteps/s 30.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.55 | 20.55 | 20.55 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076894 | 0.076894 | 0.076894 | 0.0 | 0.37 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.28248 | 0.28248 | 0.28248 | 0.0 | 1.35 Other | | 0.07403 | | | 0.35 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334090 ave 334090 max 334090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334090 Ave neighs/atom = 167.045 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.502281786092, Press = 0.15106011936707 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -8100.3978 -8100.3978 -8170.8846 -8170.8846 272.79134 272.79134 23407.214 23407.214 -3520.2907 -3520.2907 18000 -8095.6528 -8095.6528 -8167.8097 -8167.8097 279.25477 279.25477 23371.486 23371.486 -912.69117 -912.69117 Loop time of 22.7116 on 1 procs for 1000 steps with 2000 atoms Performance: 3.804 ns/day, 6.309 hours/ns, 44.030 timesteps/s 30.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.081 | 22.081 | 22.081 | 0.0 | 97.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.188 | 0.188 | 0.188 | 0.0 | 0.83 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.00 Modify | 0.42844 | 0.42844 | 0.42844 | 0.0 | 1.89 Other | | 0.01403 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334128 ave 334128 max 334128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334128 Ave neighs/atom = 167.064 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.559322586705, Press = -1.33780181362365 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -8095.6528 -8095.6528 -8167.8097 -8167.8097 279.25477 279.25477 23371.486 23371.486 -912.69117 -912.69117 19000 -8100.9048 -8100.9048 -8170.2599 -8170.2599 268.41124 268.41124 23340.008 23340.008 943.38042 943.38042 Loop time of 20.8918 on 1 procs for 1000 steps with 2000 atoms Performance: 4.136 ns/day, 5.803 hours/ns, 47.866 timesteps/s 31.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.394 | 20.394 | 20.394 | 0.0 | 97.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11639 | 0.11639 | 0.11639 | 0.0 | 0.56 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.32802 | 0.32802 | 0.32802 | 0.0 | 1.57 Other | | 0.05353 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334106 ave 334106 max 334106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334106 Ave neighs/atom = 167.053 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.616385369805, Press = -0.565577869293211 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -8100.9048 -8100.9048 -8170.2599 -8170.2599 268.41124 268.41124 23340.008 23340.008 943.38042 943.38042 20000 -8097.9013 -8097.9013 -8170.3409 -8170.3409 280.34879 280.34879 23342.125 23342.125 567.37319 567.37319 Loop time of 19.5305 on 1 procs for 1000 steps with 2000 atoms Performance: 4.424 ns/day, 5.425 hours/ns, 51.202 timesteps/s 33.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.017 | 19.017 | 19.017 | 0.0 | 97.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14654 | 0.14654 | 0.14654 | 0.0 | 0.75 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.30335 | 0.30335 | 0.30335 | 0.0 | 1.55 Other | | 0.06356 | | | 0.33 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334268 ave 334268 max 334268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334268 Ave neighs/atom = 167.134 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.690808246113, Press = 0.249838164915991 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -8097.9013 -8097.9013 -8170.3409 -8170.3409 280.34879 280.34879 23342.125 23342.125 567.37319 567.37319 21000 -8100.0272 -8100.0272 -8171.1208 -8171.1208 275.13957 275.13957 23326.291 23326.291 1864.2723 1864.2723 Loop time of 20.7713 on 1 procs for 1000 steps with 2000 atoms Performance: 4.160 ns/day, 5.770 hours/ns, 48.143 timesteps/s 30.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.344 | 20.344 | 20.344 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065233 | 0.065233 | 0.065233 | 0.0 | 0.31 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.30889 | 0.30889 | 0.30889 | 0.0 | 1.49 Other | | 0.05319 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334316 ave 334316 max 334316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334316 Ave neighs/atom = 167.158 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.684002731279, Press = 1.77951388954884 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -8100.0272 -8100.0272 -8171.1208 -8171.1208 275.13957 275.13957 23326.291 23326.291 1864.2723 1864.2723 22000 -8100.2428 -8100.2428 -8169.1363 -8169.1363 266.62498 266.62498 23343.208 23343.208 886.57921 886.57921 Loop time of 20.5111 on 1 procs for 1000 steps with 2000 atoms Performance: 4.212 ns/day, 5.698 hours/ns, 48.754 timesteps/s 31.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.97 | 19.97 | 19.97 | 0.0 | 97.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18629 | 0.18629 | 0.18629 | 0.0 | 0.91 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 0.29164 | 0.29164 | 0.29164 | 0.0 | 1.42 Other | | 0.06346 | | | 0.31 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334460 ave 334460 max 334460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334460 Ave neighs/atom = 167.23 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.794531570179, Press = 0.923619713081414 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -8100.2428 -8100.2428 -8169.1363 -8169.1363 266.62498 266.62498 23343.208 23343.208 886.57921 886.57921 23000 -8098.1752 -8098.1752 -8167.6002 -8167.6002 268.68193 268.68193 23356.747 23356.747 119.56752 119.56752 Loop time of 20.5516 on 1 procs for 1000 steps with 2000 atoms Performance: 4.204 ns/day, 5.709 hours/ns, 48.658 timesteps/s 31.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.991 | 19.991 | 19.991 | 0.0 | 97.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13568 | 0.13568 | 0.13568 | 0.0 | 0.66 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.3714 | 0.3714 | 0.3714 | 0.0 | 1.81 Other | | 0.05319 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334326 ave 334326 max 334326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334326 Ave neighs/atom = 167.163 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.825880317053, Press = 1.57601787154634 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -8098.1752 -8098.1752 -8167.6002 -8167.6002 268.68193 268.68193 23356.747 23356.747 119.56752 119.56752 24000 -8100.9883 -8100.9883 -8170.6526 -8170.6526 269.60805 269.60805 23362.896 23362.896 -561.14456 -561.14456 Loop time of 20.0393 on 1 procs for 1000 steps with 2000 atoms Performance: 4.312 ns/day, 5.566 hours/ns, 49.902 timesteps/s 32.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.627 | 19.627 | 19.627 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1262 | 0.1262 | 0.1262 | 0.0 | 0.63 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.23297 | 0.23297 | 0.23297 | 0.0 | 1.16 Other | | 0.05326 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334034 ave 334034 max 334034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334034 Ave neighs/atom = 167.017 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.915050390451, Press = 0.918104085842046 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -8100.9883 -8100.9883 -8170.6526 -8170.6526 269.60805 269.60805 23362.896 23362.896 -561.14456 -561.14456 25000 -8097.9717 -8097.9717 -8167.8634 -8167.8634 270.48816 270.48816 23369.389 23369.389 -809.47722 -809.47722 Loop time of 20.112 on 1 procs for 1000 steps with 2000 atoms Performance: 4.296 ns/day, 5.587 hours/ns, 49.722 timesteps/s 31.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.563 | 19.563 | 19.563 | 0.0 | 97.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1252 | 0.1252 | 0.1252 | 0.0 | 0.62 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.00 Modify | 0.39057 | 0.39057 | 0.39057 | 0.0 | 1.94 Other | | 0.03329 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334240 ave 334240 max 334240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334240 Ave neighs/atom = 167.12 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.940281199192, Press = -0.144648907427065 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -8097.9717 -8097.9717 -8167.8634 -8167.8634 270.48816 270.48816 23369.389 23369.389 -809.47722 -809.47722 26000 -8097.4436 -8097.4436 -8168.2263 -8168.2263 273.93658 273.93658 23372.577 23372.577 -1069.7905 -1069.7905 Loop time of 19.1832 on 1 procs for 1000 steps with 2000 atoms Performance: 4.504 ns/day, 5.329 hours/ns, 52.129 timesteps/s 33.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.744 | 18.744 | 18.744 | 0.0 | 97.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11598 | 0.11598 | 0.11598 | 0.0 | 0.60 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.29057 | 0.29057 | 0.29057 | 0.0 | 1.51 Other | | 0.03302 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334124 ave 334124 max 334124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334124 Ave neighs/atom = 167.062 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.927306300966, Press = -1.1167890794032 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -8097.4436 -8097.4436 -8168.2263 -8168.2263 273.93658 273.93658 23372.577 23372.577 -1069.7905 -1069.7905 27000 -8100.7861 -8100.7861 -8170.463 -8170.463 269.65651 269.65651 23356.562 23356.562 97.629442 97.629442 Loop time of 19.1677 on 1 procs for 1000 steps with 2000 atoms Performance: 4.508 ns/day, 5.324 hours/ns, 52.171 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.889 | 18.889 | 18.889 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055084 | 0.055084 | 0.055084 | 0.0 | 0.29 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.17094 | 0.17094 | 0.17094 | 0.0 | 0.89 Other | | 0.05299 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333934 ave 333934 max 333934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333934 Ave neighs/atom = 166.967 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.838558148415, Press = -2.42999667424162 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -8100.7861 -8100.7861 -8170.463 -8170.463 269.65651 269.65651 23356.562 23356.562 97.629442 97.629442 28000 -8098.4258 -8098.4258 -8169.705 -8169.705 275.85773 275.85773 23323.476 23323.476 2362.312 2362.312 Loop time of 19.3215 on 1 procs for 1000 steps with 2000 atoms Performance: 4.472 ns/day, 5.367 hours/ns, 51.756 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.71 | 18.71 | 18.71 | 0.0 | 96.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15613 | 0.15613 | 0.15613 | 0.0 | 0.81 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.42135 | 0.42135 | 0.42135 | 0.0 | 2.18 Other | | 0.03371 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334256 ave 334256 max 334256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334256 Ave neighs/atom = 167.128 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.746122732586, Press = -2.40856600347615 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -8098.4258 -8098.4258 -8169.705 -8169.705 275.85773 275.85773 23323.476 23323.476 2362.312 2362.312 29000 -8101.4997 -8101.4997 -8169.9624 -8169.9624 264.95792 264.95792 23321.521 23321.521 2386.5092 2386.5092 Loop time of 19.1106 on 1 procs for 1000 steps with 2000 atoms Performance: 4.521 ns/day, 5.309 hours/ns, 52.327 timesteps/s 33.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.759 | 18.759 | 18.759 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095639 | 0.095639 | 0.095639 | 0.0 | 0.50 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.24244 | 0.24244 | 0.24244 | 0.0 | 1.27 Other | | 0.01312 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334386 ave 334386 max 334386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334386 Ave neighs/atom = 167.193 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.617834584378, Press = 1.1375364081852 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -8101.4997 -8101.4997 -8169.9624 -8169.9624 264.95792 264.95792 23321.521 23321.521 2386.5092 2386.5092 30000 -8099.4932 -8099.4932 -8170.8028 -8170.8028 275.97533 275.97533 23370.059 23370.059 -961.42236 -961.42236 Loop time of 20.4911 on 1 procs for 1000 steps with 2000 atoms Performance: 4.216 ns/day, 5.692 hours/ns, 48.802 timesteps/s 31.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.079 | 20.079 | 20.079 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075501 | 0.075501 | 0.075501 | 0.0 | 0.37 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.27331 | 0.27331 | 0.27331 | 0.0 | 1.33 Other | | 0.06352 | | | 0.31 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334488 ave 334488 max 334488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334488 Ave neighs/atom = 167.244 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.585100298871, Press = 0.724642149143658 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -8099.4932 -8099.4932 -8170.8028 -8170.8028 275.97533 275.97533 23370.059 23370.059 -961.42236 -961.42236 31000 -8100.6173 -8100.6173 -8170.2526 -8170.2526 269.4959 269.4959 23356.115 23356.115 -21.692044 -21.692044 Loop time of 20.5486 on 1 procs for 1000 steps with 2000 atoms Performance: 4.205 ns/day, 5.708 hours/ns, 48.665 timesteps/s 31.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.063 | 20.063 | 20.063 | 0.0 | 97.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12621 | 0.12621 | 0.12621 | 0.0 | 0.61 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.34556 | 0.34556 | 0.34556 | 0.0 | 1.68 Other | | 0.01331 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334180 ave 334180 max 334180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334180 Ave neighs/atom = 167.09 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.506640134456, Press = 1.42408007213146 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -8100.6173 -8100.6173 -8170.2526 -8170.2526 269.4959 269.4959 23356.115 23356.115 -21.692044 -21.692044 32000 -8098.6624 -8098.6624 -8171.1791 -8171.1791 280.64707 280.64707 23388.401 23388.401 -2256.9885 -2256.9885 Loop time of 20.8144 on 1 procs for 1000 steps with 2000 atoms Performance: 4.151 ns/day, 5.782 hours/ns, 48.044 timesteps/s 31.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.375 | 20.375 | 20.375 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12377 | 0.12377 | 0.12377 | 0.0 | 0.59 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.2223 | 0.2223 | 0.2223 | 0.0 | 1.07 Other | | 0.09346 | | | 0.45 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334286 ave 334286 max 334286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334286 Ave neighs/atom = 167.143 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.521809711689, Press = 1.09091447093148 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -8098.6624 -8098.6624 -8171.1791 -8171.1791 280.64707 280.64707 23388.401 23388.401 -2256.9885 -2256.9885 33000 -8102.06 -8102.06 -8171.7735 -8171.7735 269.79862 269.79862 23403.684 23403.684 -3545.1582 -3545.1582 Loop time of 19.0962 on 1 procs for 1000 steps with 2000 atoms Performance: 4.524 ns/day, 5.304 hours/ns, 52.367 timesteps/s 33.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.657 | 18.657 | 18.657 | 0.0 | 97.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09557 | 0.09557 | 0.09557 | 0.0 | 0.50 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.26962 | 0.26962 | 0.26962 | 0.0 | 1.41 Other | | 0.07428 | | | 0.39 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334172 ave 334172 max 334172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334172 Ave neighs/atom = 167.086 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.506102312097, Press = -1.36461397199808 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -8102.06 -8102.06 -8171.7735 -8171.7735 269.79862 269.79862 23403.684 23403.684 -3545.1582 -3545.1582 34000 -8099.0031 -8099.0031 -8170.4562 -8170.4562 276.53064 276.53064 23372.381 23372.381 -1241.3781 -1241.3781 Loop time of 21.1946 on 1 procs for 1000 steps with 2000 atoms Performance: 4.077 ns/day, 5.887 hours/ns, 47.182 timesteps/s 30.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.705 | 20.705 | 20.705 | 0.0 | 97.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19386 | 0.19386 | 0.19386 | 0.0 | 0.91 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.27197 | 0.27197 | 0.27197 | 0.0 | 1.28 Other | | 0.02397 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334102 ave 334102 max 334102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334102 Ave neighs/atom = 167.051 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.469303052413, Press = -1.58070283152393 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -8099.0031 -8099.0031 -8170.4562 -8170.4562 276.53064 276.53064 23372.381 23372.381 -1241.3781 -1241.3781 35000 -8101.0799 -8101.0799 -8171.2438 -8171.2438 271.54158 271.54158 23340.988 23340.988 898.26485 898.26485 Loop time of 20.486 on 1 procs for 1000 steps with 2000 atoms Performance: 4.218 ns/day, 5.691 hours/ns, 48.814 timesteps/s 31.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.056 | 20.056 | 20.056 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12469 | 0.12469 | 0.12469 | 0.0 | 0.61 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.23149 | 0.23149 | 0.23149 | 0.0 | 1.13 Other | | 0.07334 | | | 0.36 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334206 ave 334206 max 334206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334206 Ave neighs/atom = 167.103 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.371683570086, Press = -0.59355874010903 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -8101.0799 -8101.0799 -8171.2438 -8171.2438 271.54158 271.54158 23340.988 23340.988 898.26485 898.26485 36000 -8098.4923 -8098.4923 -8168.859 -8168.859 272.32615 272.32615 23352.754 23352.754 68.388359 68.388359 Loop time of 20.1192 on 1 procs for 1000 steps with 2000 atoms Performance: 4.294 ns/day, 5.589 hours/ns, 49.704 timesteps/s 31.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.578 | 19.578 | 19.578 | 0.0 | 97.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22564 | 0.22564 | 0.22564 | 0.0 | 1.12 Output | 0.030075 | 0.030075 | 0.030075 | 0.0 | 0.15 Modify | 0.27169 | 0.27169 | 0.27169 | 0.0 | 1.35 Other | | 0.01341 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334496 ave 334496 max 334496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334496 Ave neighs/atom = 167.248 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.309394675095, Press = 0.651894942668217 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -8098.4923 -8098.4923 -8168.859 -8168.859 272.32615 272.32615 23352.754 23352.754 68.388359 68.388359 37000 -8103.1248 -8103.1248 -8170.5365 -8170.5365 260.88996 260.88996 23344.277 23344.277 475.69365 475.69365 Loop time of 21.6331 on 1 procs for 1000 steps with 2000 atoms Performance: 3.994 ns/day, 6.009 hours/ns, 46.225 timesteps/s 29.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.259 | 21.259 | 21.259 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14589 | 0.14589 | 0.14589 | 0.0 | 0.67 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.19481 | 0.19481 | 0.19481 | 0.0 | 0.90 Other | | 0.0337 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334172 ave 334172 max 334172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334172 Ave neighs/atom = 167.086 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.290486374242, Press = 1.66093850841737 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -8103.1248 -8103.1248 -8170.5365 -8170.5365 260.88996 260.88996 23344.277 23344.277 475.69365 475.69365 38000 -8098.743 -8098.743 -8169.1826 -8169.1826 272.60844 272.60844 23374.547 23374.547 -1438.9738 -1438.9738 Loop time of 22.6113 on 1 procs for 1000 steps with 2000 atoms Performance: 3.821 ns/day, 6.281 hours/ns, 44.226 timesteps/s 29.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.076 | 22.076 | 22.076 | 0.0 | 97.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24788 | 0.24788 | 0.24788 | 0.0 | 1.10 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.27355 | 0.27355 | 0.27355 | 0.0 | 1.21 Other | | 0.01358 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334288 ave 334288 max 334288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334288 Ave neighs/atom = 167.144 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.21957427399, Press = 2.6973000564207 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -8098.743 -8098.743 -8169.1826 -8169.1826 272.60844 272.60844 23374.547 23374.547 -1438.9738 -1438.9738 39000 -8100.4467 -8100.4467 -8170.6706 -8170.6706 271.7739 271.7739 23395.869 23395.869 -3010.7531 -3010.7531 Loop time of 23.514 on 1 procs for 1000 steps with 2000 atoms Performance: 3.674 ns/day, 6.532 hours/ns, 42.528 timesteps/s 28.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.157 | 23.157 | 23.157 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10742 | 0.10742 | 0.10742 | 0.0 | 0.46 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.23559 | 0.23559 | 0.23559 | 0.0 | 1.00 Other | | 0.01371 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334178 ave 334178 max 334178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334178 Ave neighs/atom = 167.089 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.197803589503, Press = 1.57076110862557 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -8100.4467 -8100.4467 -8170.6706 -8170.6706 271.7739 271.7739 23395.869 23395.869 -3010.7531 -3010.7531 40000 -8096.9372 -8096.9372 -8169.5304 -8169.5304 280.94295 280.94295 23397.058 23397.058 -2824.0175 -2824.0175 Loop time of 22.0852 on 1 procs for 1000 steps with 2000 atoms Performance: 3.912 ns/day, 6.135 hours/ns, 45.279 timesteps/s 29.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.632 | 21.632 | 21.632 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16671 | 0.16671 | 0.16671 | 0.0 | 0.75 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.27303 | 0.27303 | 0.27303 | 0.0 | 1.24 Other | | 0.01336 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334222 ave 334222 max 334222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334222 Ave neighs/atom = 167.111 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.26299058778, Press = 0.259295745277407 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -8096.9372 -8096.9372 -8169.5304 -8169.5304 280.94295 280.94295 23397.058 23397.058 -2824.0175 -2824.0175 41000 -8101.3886 -8101.3886 -8171.3019 -8171.3019 270.5719 270.5719 23371.301 23371.301 -1114.2661 -1114.2661 Loop time of 23.8136 on 1 procs for 1000 steps with 2000 atoms Performance: 3.628 ns/day, 6.615 hours/ns, 41.993 timesteps/s 28.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.438 | 23.438 | 23.438 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11677 | 0.11677 | 0.11677 | 0.0 | 0.49 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.24489 | 0.24489 | 0.24489 | 0.0 | 1.03 Other | | 0.01392 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334082 ave 334082 max 334082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334082 Ave neighs/atom = 167.041 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.271874628143, Press = -0.390592529868152 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -8101.3886 -8101.3886 -8171.3019 -8171.3019 270.5719 270.5719 23371.301 23371.301 -1114.2661 -1114.2661 42000 -8098.6591 -8098.6591 -8169.7354 -8169.7354 275.07278 275.07278 23360.171 23360.171 -71.032816 -71.032816 Loop time of 23.2178 on 1 procs for 1000 steps with 2000 atoms Performance: 3.721 ns/day, 6.449 hours/ns, 43.070 timesteps/s 28.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.666 | 22.666 | 22.666 | 0.0 | 97.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13684 | 0.13684 | 0.13684 | 0.0 | 0.59 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.35145 | 0.35145 | 0.35145 | 0.0 | 1.51 Other | | 0.06369 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334270 ave 334270 max 334270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334270 Ave neighs/atom = 167.135 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.253766874604, Press = 0.26881197122844 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -8098.6591 -8098.6591 -8169.7354 -8169.7354 275.07278 275.07278 23360.171 23360.171 -71.032816 -71.032816 43000 -8103.2701 -8103.2701 -8171.6407 -8171.6407 264.60165 264.60165 23349.521 23349.521 153.32821 153.32821 Loop time of 22.87 on 1 procs for 1000 steps with 2000 atoms Performance: 3.778 ns/day, 6.353 hours/ns, 43.725 timesteps/s 27.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.459 | 22.459 | 22.459 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066241 | 0.066241 | 0.066241 | 0.0 | 0.29 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.29077 | 0.29077 | 0.29077 | 0.0 | 1.27 Other | | 0.05362 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334240 ave 334240 max 334240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334240 Ave neighs/atom = 167.12 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.223409688734, Press = -1.11719585411482 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -8103.2701 -8103.2701 -8171.6407 -8171.6407 264.60165 264.60165 23349.521 23349.521 153.32821 153.32821 44000 -8097.3543 -8097.3543 -8169.0498 -8169.0498 277.4691 277.4691 23321.41 23321.41 2747.4016 2747.4016 Loop time of 22.5511 on 1 procs for 1000 steps with 2000 atoms Performance: 3.831 ns/day, 6.264 hours/ns, 44.344 timesteps/s 28.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.112 | 22.112 | 22.112 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16569 | 0.16569 | 0.16569 | 0.0 | 0.73 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.26078 | 0.26078 | 0.26078 | 0.0 | 1.16 Other | | 0.01308 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334424 ave 334424 max 334424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334424 Ave neighs/atom = 167.212 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${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_T273.15.out" else "print 'not_converged' file output/vol_T273.15.out" print '${V}' file output/vol_T273.15.out 23354.950175773 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0