# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 2.865948021411896*${_u_distance} variable latticeconst_converted equal 2.865948021411896*1 lattice bcc ${latticeconst_converted} lattice bcc 2.8659480214119 Lattice spacing in x,y,z = 2.86595 2.86595 2.86595 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (28.6595 28.6595 28.6595) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000363827 secs variable mass_converted equal 55.845*${_u_mass} variable mass_converted equal 55.845*1 # specify which KIM Model to use pair_style kim EAM_Dynamo_ZhouJohnsonWadley_2004_Fe__MO_650279905230_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 23539.9170697229 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23539.9170697229/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23539.9170697229/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 23539.9170697229/(1*1*${_u_distance}) variable V0_metal equal 23539.9170697229/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 23539.9170697229*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 23539.9170697229 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 7.54989 ghost atom cutoff = 7.54989 binsize = 3.77495, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.54989 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 -8509.417 -8509.417 -8579.9965 -8579.9965 273.15 273.15 23539.917 23539.917 3202.5642 3202.5642 1000 -8437.4447 -8437.4447 -8508.5438 -8508.5438 275.16091 275.16091 23748.983 23748.983 -594.47104 -594.47104 Loop time of 17.8746 on 1 procs for 1000 steps with 2000 atoms Performance: 4.834 ns/day, 4.965 hours/ns, 55.945 timesteps/s 33.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.476 | 17.476 | 17.476 | 0.0 | 97.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096802 | 0.096802 | 0.096802 | 0.0 | 0.54 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.28722 | 0.28722 | 0.28722 | 0.0 | 1.61 Other | | 0.01431 | | | 0.08 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -8437.4447 -8437.4447 -8508.5438 -8508.5438 275.16091 275.16091 23748.983 23748.983 -594.47104 -594.47104 2000 -8436.2359 -8436.2359 -8505.8963 -8505.8963 269.59285 269.59285 23770.723 23770.723 -1339.1312 -1339.1312 Loop time of 19.0565 on 1 procs for 1000 steps with 2000 atoms Performance: 4.534 ns/day, 5.293 hours/ns, 52.476 timesteps/s 32.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.599 | 18.599 | 18.599 | 0.0 | 97.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19728 | 0.19728 | 0.19728 | 0.0 | 1.04 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.22603 | 0.22603 | 0.22603 | 0.0 | 1.19 Other | | 0.03381 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324398 ave 324398 max 324398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324398 Ave neighs/atom = 162.199 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -8436.2359 -8436.2359 -8505.8963 -8505.8963 269.59285 269.59285 23770.723 23770.723 -1339.1312 -1339.1312 3000 -8438.8497 -8438.8497 -8507.5081 -8507.5081 265.7149 265.7149 23754.129 23754.129 -760.0534 -760.0534 Loop time of 19.8416 on 1 procs for 1000 steps with 2000 atoms Performance: 4.354 ns/day, 5.512 hours/ns, 50.399 timesteps/s 31.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.393 | 19.393 | 19.393 | 0.0 | 97.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1265 | 0.1265 | 0.1265 | 0.0 | 0.64 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.00 Modify | 0.30843 | 0.30843 | 0.30843 | 0.0 | 1.55 Other | | 0.01397 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323648 ave 323648 max 323648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323648 Ave neighs/atom = 161.824 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -8438.8497 -8438.8497 -8507.5081 -8507.5081 265.7149 265.7149 23754.129 23754.129 -760.0534 -760.0534 4000 -8435.1431 -8435.1431 -8506.283 -8506.283 275.31894 275.31894 23720.06 23720.06 1634.8756 1634.8756 Loop time of 19.3286 on 1 procs for 1000 steps with 2000 atoms Performance: 4.470 ns/day, 5.369 hours/ns, 51.737 timesteps/s 31.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.891 | 18.891 | 18.891 | 0.0 | 97.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096662 | 0.096662 | 0.096662 | 0.0 | 0.50 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.32766 | 0.32766 | 0.32766 | 0.0 | 1.70 Other | | 0.01348 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324294 ave 324294 max 324294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324294 Ave neighs/atom = 162.147 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -8435.1431 -8435.1431 -8506.283 -8506.283 275.31894 275.31894 23720.06 23720.06 1634.8756 1634.8756 5000 -8439.3386 -8439.3386 -8508.5022 -8508.5022 267.67035 267.67035 23737.745 23737.745 306.07536 306.07536 Loop time of 18.3963 on 1 procs for 1000 steps with 2000 atoms Performance: 4.697 ns/day, 5.110 hours/ns, 54.359 timesteps/s 33.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.878 | 17.878 | 17.878 | 0.0 | 97.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16657 | 0.16657 | 0.16657 | 0.0 | 0.91 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.31726 | 0.31726 | 0.31726 | 0.0 | 1.72 Other | | 0.03399 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325014 ave 325014 max 325014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325014 Ave neighs/atom = 162.507 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.191998159912, Press = 516.958661410186 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -8439.3386 -8439.3386 -8508.5022 -8508.5022 267.67035 267.67035 23737.745 23737.745 306.07536 306.07536 6000 -8435.5332 -8435.5332 -8505.438 -8505.438 270.53885 270.53885 23751.617 23751.617 -475.30145 -475.30145 Loop time of 18.776 on 1 procs for 1000 steps with 2000 atoms Performance: 4.602 ns/day, 5.216 hours/ns, 53.260 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.389 | 18.389 | 18.389 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098619 | 0.098619 | 0.098619 | 0.0 | 0.53 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.25342 | 0.25342 | 0.25342 | 0.0 | 1.35 Other | | 0.03516 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324908 ave 324908 max 324908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324908 Ave neighs/atom = 162.454 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.274885309716, Press = 35.4696113354809 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -8435.5332 -8435.5332 -8505.438 -8505.438 270.53885 270.53885 23751.617 23751.617 -475.30145 -475.30145 7000 -8437.2411 -8437.2411 -8509.5687 -8509.5687 279.91521 279.91521 23772.876 23772.876 -2345.2746 -2345.2746 Loop time of 18.2962 on 1 procs for 1000 steps with 2000 atoms Performance: 4.722 ns/day, 5.082 hours/ns, 54.656 timesteps/s 33.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.925 | 17.925 | 17.925 | 0.0 | 97.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035792 | 0.035792 | 0.035792 | 0.0 | 0.20 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.30168 | 0.30168 | 0.30168 | 0.0 | 1.65 Other | | 0.03356 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323816 ave 323816 max 323816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323816 Ave neighs/atom = 161.908 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.373502690541, Press = 14.2678925854624 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -8437.2411 -8437.2411 -8509.5687 -8509.5687 279.91521 279.91521 23772.876 23772.876 -2345.2746 -2345.2746 8000 -8434.7547 -8434.7547 -8506.5305 -8506.5305 277.77971 277.77971 23770.916 23770.916 -1555.1321 -1555.1321 Loop time of 18.4888 on 1 procs for 1000 steps with 2000 atoms Performance: 4.673 ns/day, 5.136 hours/ns, 54.087 timesteps/s 33.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.963 | 17.963 | 17.963 | 0.0 | 97.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1571 | 0.1571 | 0.1571 | 0.0 | 0.85 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.23191 | 0.23191 | 0.23191 | 0.0 | 1.25 Other | | 0.1366 | | | 0.74 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323776 ave 323776 max 323776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323776 Ave neighs/atom = 161.888 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.389694174051, Press = -32.1568456657003 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -8434.7547 -8434.7547 -8506.5305 -8506.5305 277.77971 277.77971 23770.916 23770.916 -1555.1321 -1555.1321 9000 -8437.7162 -8437.7162 -8508.5536 -8508.5536 274.1479 274.1479 23709.473 23709.473 2332.3545 2332.3545 Loop time of 17.8577 on 1 procs for 1000 steps with 2000 atoms Performance: 4.838 ns/day, 4.960 hours/ns, 55.998 timesteps/s 34.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.515 | 17.515 | 17.515 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097932 | 0.097932 | 0.097932 | 0.0 | 0.55 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.00 Modify | 0.21111 | 0.21111 | 0.21111 | 0.0 | 1.18 Other | | 0.03364 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324000 ave 324000 max 324000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324000 Ave neighs/atom = 162 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.611616093191, Press = -5.23382828799955 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -8437.7162 -8437.7162 -8508.5536 -8508.5536 274.1479 274.1479 23709.473 23709.473 2332.3545 2332.3545 10000 -8437.2637 -8437.2637 -8507.3871 -8507.3871 271.38453 271.38453 23711.965 23711.965 2459.8698 2459.8698 Loop time of 18.3187 on 1 procs for 1000 steps with 2000 atoms Performance: 4.717 ns/day, 5.089 hours/ns, 54.589 timesteps/s 33.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.756 | 17.756 | 17.756 | 0.0 | 96.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076074 | 0.076074 | 0.076074 | 0.0 | 0.42 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.00 Modify | 0.41241 | 0.41241 | 0.41241 | 0.0 | 2.25 Other | | 0.07429 | | | 0.41 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325428 ave 325428 max 325428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325428 Ave neighs/atom = 162.714 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.489856025089, Press = 10.0796174525183 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -8437.2637 -8437.2637 -8507.3871 -8507.3871 271.38453 271.38453 23711.965 23711.965 2459.8698 2459.8698 11000 -8437.2419 -8437.2419 -8508.4467 -8508.4467 275.57017 275.57017 23744.945 23744.945 -205.93882 -205.93882 Loop time of 17.066 on 1 procs for 1000 steps with 2000 atoms Performance: 5.063 ns/day, 4.741 hours/ns, 58.596 timesteps/s 35.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.695 | 16.695 | 16.695 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13624 | 0.13624 | 0.13624 | 0.0 | 0.80 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.18105 | 0.18105 | 0.18105 | 0.0 | 1.06 Other | | 0.05407 | | | 0.32 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325088 ave 325088 max 325088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325088 Ave neighs/atom = 162.544 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.392915349139, Press = 13.5568770002585 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -8437.2419 -8437.2419 -8508.4467 -8508.4467 275.57017 275.57017 23744.945 23744.945 -205.93882 -205.93882 12000 -8435.8912 -8435.8912 -8505.8974 -8505.8974 270.93147 270.93147 23768.382 23768.382 -1190.8779 -1190.8779 Loop time of 18.0948 on 1 procs for 1000 steps with 2000 atoms Performance: 4.775 ns/day, 5.026 hours/ns, 55.264 timesteps/s 34.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.732 | 17.732 | 17.732 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096905 | 0.096905 | 0.096905 | 0.0 | 0.54 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.23187 | 0.23187 | 0.23187 | 0.0 | 1.28 Other | | 0.03367 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324722 ave 324722 max 324722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324722 Ave neighs/atom = 162.361 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.48436611802, Press = 3.93646342794196 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -8435.8912 -8435.8912 -8505.8974 -8505.8974 270.93147 270.93147 23768.382 23768.382 -1190.8779 -1190.8779 13000 -8438.4107 -8438.4107 -8509.0935 -8509.0935 273.54957 273.54957 23752.834 23752.834 -808.71268 -808.71268 Loop time of 17.362 on 1 procs for 1000 steps with 2000 atoms Performance: 4.976 ns/day, 4.823 hours/ns, 57.597 timesteps/s 35.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.897 | 16.897 | 16.897 | 0.0 | 97.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076432 | 0.076432 | 0.076432 | 0.0 | 0.44 Output | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.00 Modify | 0.3125 | 0.3125 | 0.3125 | 0.0 | 1.80 Other | | 0.07566 | | | 0.44 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323616 ave 323616 max 323616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323616 Ave neighs/atom = 161.808 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.159550005894, Press = 1.35583304311724 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -8438.4107 -8438.4107 -8509.0935 -8509.0935 273.54957 273.54957 23752.834 23752.834 -808.71268 -808.71268 14000 -8439.2657 -8439.2657 -8508.9043 -8508.9043 269.50889 269.50889 23750.193 23750.193 -666.52675 -666.52675 Loop time of 16.2806 on 1 procs for 1000 steps with 2000 atoms Performance: 5.307 ns/day, 4.522 hours/ns, 61.423 timesteps/s 38.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.894 | 15.894 | 15.894 | 0.0 | 97.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097903 | 0.097903 | 0.097903 | 0.0 | 0.60 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.27448 | 0.27448 | 0.27448 | 0.0 | 1.69 Other | | 0.01417 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324614 ave 324614 max 324614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324614 Ave neighs/atom = 162.307 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.091047623213, Press = 1.54978551858474 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -8439.2657 -8439.2657 -8508.9043 -8508.9043 269.50889 269.50889 23750.193 23750.193 -666.52675 -666.52675 15000 -8433.2217 -8433.2217 -8506.4263 -8506.4263 283.30933 283.30933 23749.318 23749.318 82.069971 82.069971 Loop time of 17.341 on 1 procs for 1000 steps with 2000 atoms Performance: 4.982 ns/day, 4.817 hours/ns, 57.667 timesteps/s 36.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.965 | 16.965 | 16.965 | 0.0 | 97.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10814 | 0.10814 | 0.10814 | 0.0 | 0.62 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.23312 | 0.23312 | 0.23312 | 0.0 | 1.34 Other | | 0.03438 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324506 ave 324506 max 324506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324506 Ave neighs/atom = 162.253 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.236667562428, Press = 3.76593354959871 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -8433.2217 -8433.2217 -8506.4263 -8506.4263 283.30933 283.30933 23749.318 23749.318 82.069971 82.069971 16000 -8436.1607 -8436.1607 -8507.166 -8507.166 274.79774 274.79774 23745.818 23745.818 12.931739 12.931739 Loop time of 17.6637 on 1 procs for 1000 steps with 2000 atoms Performance: 4.891 ns/day, 4.907 hours/ns, 56.613 timesteps/s 35.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.208 | 17.208 | 17.208 | 0.0 | 97.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14597 | 0.14597 | 0.14597 | 0.0 | 0.83 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.29354 | 0.29354 | 0.29354 | 0.0 | 1.66 Other | | 0.01638 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324428 ave 324428 max 324428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324428 Ave neighs/atom = 162.214 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.309172934254, Press = 4.80540527804468 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -8436.1607 -8436.1607 -8507.166 -8507.166 274.79774 274.79774 23745.818 23745.818 12.931739 12.931739 17000 -8436.535 -8436.535 -8509.3553 -8509.3553 281.82219 281.82219 23783.566 23783.566 -2693.174 -2693.174 Loop time of 16.873 on 1 procs for 1000 steps with 2000 atoms Performance: 5.121 ns/day, 4.687 hours/ns, 59.266 timesteps/s 36.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.509 | 16.509 | 16.509 | 0.0 | 97.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15683 | 0.15683 | 0.15683 | 0.0 | 0.93 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.00 Modify | 0.17341 | 0.17341 | 0.17341 | 0.0 | 1.03 Other | | 0.03363 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324326 ave 324326 max 324326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324326 Ave neighs/atom = 162.163 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.28344195738, Press = 4.68233284119264 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -8436.535 -8436.535 -8509.3553 -8509.3553 281.82219 281.82219 23783.566 23783.566 -2693.174 -2693.174 18000 -8437.3903 -8437.3903 -8507.2547 -8507.2547 270.38241 270.38241 23784.472 23784.472 -2829.8401 -2829.8401 Loop time of 15.3434 on 1 procs for 1000 steps with 2000 atoms Performance: 5.631 ns/day, 4.262 hours/ns, 65.175 timesteps/s 40.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.909 | 14.909 | 14.909 | 0.0 | 97.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055103 | 0.055103 | 0.055103 | 0.0 | 0.36 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.32644 | 0.32644 | 0.32644 | 0.0 | 2.13 Other | | 0.05256 | | | 0.34 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323860 ave 323860 max 323860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323860 Ave neighs/atom = 161.93 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.21646747293, Press = -2.7710264718745 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -8437.3903 -8437.3903 -8507.2547 -8507.2547 270.38241 270.38241 23784.472 23784.472 -2829.8401 -2829.8401 19000 -8435.6525 -8435.6525 -8508.3093 -8508.3093 281.18943 281.18943 23731.769 23731.769 973.41825 973.41825 Loop time of 17.591 on 1 procs for 1000 steps with 2000 atoms Performance: 4.912 ns/day, 4.886 hours/ns, 56.847 timesteps/s 35.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.156 | 17.156 | 17.156 | 0.0 | 97.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14702 | 0.14702 | 0.14702 | 0.0 | 0.84 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.25385 | 0.25385 | 0.25385 | 0.0 | 1.44 Other | | 0.03409 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323346 ave 323346 max 323346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323346 Ave neighs/atom = 161.673 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.399565659352, Press = -1.82667971146862 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -8435.6525 -8435.6525 -8508.3093 -8508.3093 281.18943 281.18943 23731.769 23731.769 973.41825 973.41825 20000 -8436.1092 -8436.1092 -8507.9449 -8507.9449 278.01147 278.01147 23733.449 23733.449 814.04361 814.04361 Loop time of 17.4444 on 1 procs for 1000 steps with 2000 atoms Performance: 4.953 ns/day, 4.846 hours/ns, 57.325 timesteps/s 36.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.066 | 17.066 | 17.066 | 0.0 | 97.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05796 | 0.05796 | 0.05796 | 0.0 | 0.33 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.26549 | 0.26549 | 0.26549 | 0.0 | 1.52 Other | | 0.05448 | | | 0.31 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324840 ave 324840 max 324840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324840 Ave neighs/atom = 162.42 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.339975909277, Press = 1.51317341832295 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -8436.1092 -8436.1092 -8507.9449 -8507.9449 278.01147 278.01147 23733.449 23733.449 814.04361 814.04361 21000 -8439.826 -8439.826 -8508.8908 -8508.8908 267.2878 267.2878 23728.05 23728.05 868.63367 868.63367 Loop time of 16.7955 on 1 procs for 1000 steps with 2000 atoms Performance: 5.144 ns/day, 4.665 hours/ns, 59.540 timesteps/s 37.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.492 | 16.492 | 16.492 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11697 | 0.11697 | 0.11697 | 0.0 | 0.70 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.17203 | 0.17203 | 0.17203 | 0.0 | 1.02 Other | | 0.01433 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324788 ave 324788 max 324788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324788 Ave neighs/atom = 162.394 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.289746505921, Press = 2.52973537046667 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -8439.826 -8439.826 -8508.8908 -8508.8908 267.2878 267.2878 23728.05 23728.05 868.63367 868.63367 22000 -8436.9971 -8436.9971 -8506.6878 -8506.6878 269.71044 269.71044 23757.236 23757.236 -1031.1468 -1031.1468 Loop time of 17.0043 on 1 procs for 1000 steps with 2000 atoms Performance: 5.081 ns/day, 4.723 hours/ns, 58.809 timesteps/s 36.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.632 | 16.632 | 16.632 | 0.0 | 97.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08655 | 0.08655 | 0.08655 | 0.0 | 0.51 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.27211 | 0.27211 | 0.27211 | 0.0 | 1.60 Other | | 0.01387 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325074 ave 325074 max 325074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325074 Ave neighs/atom = 162.537 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.138089376556, Press = 3.67084087122415 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -8436.9971 -8436.9971 -8506.6878 -8506.6878 269.71044 269.71044 23757.236 23757.236 -1031.1468 -1031.1468 23000 -8440.6962 -8440.6962 -8509.0474 -8509.0474 264.52617 264.52617 23786.697 23786.697 -2963.6213 -2963.6213 Loop time of 15.631 on 1 procs for 1000 steps with 2000 atoms Performance: 5.527 ns/day, 4.342 hours/ns, 63.975 timesteps/s 39.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.347 | 15.347 | 15.347 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036871 | 0.036871 | 0.036871 | 0.0 | 0.24 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.21315 | 0.21315 | 0.21315 | 0.0 | 1.36 Other | | 0.03371 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323760 ave 323760 max 323760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323760 Ave neighs/atom = 161.88 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.066320084496, Press = -1.12137859832488 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -8440.6962 -8440.6962 -8509.0474 -8509.0474 264.52617 264.52617 23786.697 23786.697 -2963.6213 -2963.6213 24000 -8435.6508 -8435.6508 -8505.9699 -8505.9699 272.14219 272.14219 23757.88 23757.88 -608.76271 -608.76271 Loop time of 15.1976 on 1 procs for 1000 steps with 2000 atoms Performance: 5.685 ns/day, 4.222 hours/ns, 65.800 timesteps/s 40.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.795 | 14.795 | 14.795 | 0.0 | 97.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086603 | 0.086603 | 0.086603 | 0.0 | 0.57 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.26229 | 0.26229 | 0.26229 | 0.0 | 1.73 Other | | 0.0537 | | | 0.35 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324064 ave 324064 max 324064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324064 Ave neighs/atom = 162.032 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.962549320201, Press = -2.1752250568646 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -8435.6508 -8435.6508 -8505.9699 -8505.9699 272.14219 272.14219 23757.88 23757.88 -608.76271 -608.76271 25000 -8440.5204 -8440.5204 -8510.1706 -8510.1706 269.55344 269.55344 23711.819 23711.819 1810.9754 1810.9754 Loop time of 13.5906 on 1 procs for 1000 steps with 2000 atoms Performance: 6.357 ns/day, 3.775 hours/ns, 73.580 timesteps/s 45.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.076 | 13.076 | 13.076 | 0.0 | 96.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13769 | 0.13769 | 0.13769 | 0.0 | 1.01 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.32254 | 0.32254 | 0.32254 | 0.0 | 2.37 Other | | 0.05414 | | | 0.40 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324084 ave 324084 max 324084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324084 Ave neighs/atom = 162.042 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.897538516774, Press = 0.760049826861466 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -8440.5204 -8440.5204 -8510.1706 -8510.1706 269.55344 269.55344 23711.819 23711.819 1810.9754 1810.9754 26000 -8435.9306 -8435.9306 -8507.9381 -8507.9381 278.67669 278.67669 23738.754 23738.754 470.56682 470.56682 Loop time of 13.4681 on 1 procs for 1000 steps with 2000 atoms Performance: 6.415 ns/day, 3.741 hours/ns, 74.250 timesteps/s 45.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.145 | 13.145 | 13.145 | 0.0 | 97.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056769 | 0.056769 | 0.056769 | 0.0 | 0.42 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.25212 | 0.25212 | 0.25212 | 0.0 | 1.87 Other | | 0.01398 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325268 ave 325268 max 325268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325268 Ave neighs/atom = 162.634 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.826678243293, Press = 2.52848569455859 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -8435.9306 -8435.9306 -8507.9381 -8507.9381 278.67669 278.67669 23738.754 23738.754 470.56682 470.56682 27000 -8435.7441 -8435.7441 -8507.5448 -8507.5448 277.87628 277.87628 23753.284 23753.284 -572.59816 -572.59816 Loop time of 11.816 on 1 procs for 1000 steps with 2000 atoms Performance: 7.312 ns/day, 3.282 hours/ns, 84.631 timesteps/s 52.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.591 | 11.591 | 11.591 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056489 | 0.056489 | 0.056489 | 0.0 | 0.48 Output | 3.1233e-05 | 3.1233e-05 | 3.1233e-05 | 0.0 | 0.00 Modify | 0.15445 | 0.15445 | 0.15445 | 0.0 | 1.31 Other | | 0.01438 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324676 ave 324676 max 324676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324676 Ave neighs/atom = 162.338 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.795983359209, Press = 0.340019458692665 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -8435.7441 -8435.7441 -8507.5448 -8507.5448 277.87628 277.87628 23753.284 23753.284 -572.59816 -572.59816 28000 -8437.5718 -8437.5718 -8508.6573 -8508.6573 275.10823 275.10823 23719.943 23719.943 1588.5953 1588.5953 Loop time of 14.1157 on 1 procs for 1000 steps with 2000 atoms Performance: 6.121 ns/day, 3.921 hours/ns, 70.843 timesteps/s 43.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.812 | 13.812 | 13.812 | 0.0 | 97.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077018 | 0.077018 | 0.077018 | 0.0 | 0.55 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.21292 | 0.21292 | 0.21292 | 0.0 | 1.51 Other | | 0.01386 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324522 ave 324522 max 324522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324522 Ave neighs/atom = 162.261 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.918217664481, Press = 0.0394370807770403 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -8437.5718 -8437.5718 -8508.6573 -8508.6573 275.10823 275.10823 23719.943 23719.943 1588.5953 1588.5953 29000 -8433.1748 -8433.1748 -8506.195 -8506.195 282.59596 282.59596 23706.27 23706.27 2750.8772 2750.8772 Loop time of 13.3456 on 1 procs for 1000 steps with 2000 atoms Performance: 6.474 ns/day, 3.707 hours/ns, 74.931 timesteps/s 46.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.021 | 13.021 | 13.021 | 0.0 | 97.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097642 | 0.097642 | 0.097642 | 0.0 | 0.73 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.21205 | 0.21205 | 0.21205 | 0.0 | 1.59 Other | | 0.01497 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325266 ave 325266 max 325266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325266 Ave neighs/atom = 162.633 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.962583462589, Press = 2.73296073587682 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -8433.1748 -8433.1748 -8506.195 -8506.195 282.59596 282.59596 23706.27 23706.27 2750.8772 2750.8772 30000 -8439.1852 -8439.1852 -8508.297 -8508.297 267.47004 267.47004 23744.907 23744.907 18.437377 18.437377 Loop time of 13.4369 on 1 procs for 1000 steps with 2000 atoms Performance: 6.430 ns/day, 3.732 hours/ns, 74.422 timesteps/s 45.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.997 | 12.997 | 12.997 | 0.0 | 96.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10306 | 0.10306 | 0.10306 | 0.0 | 0.77 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.28288 | 0.28288 | 0.28288 | 0.0 | 2.11 Other | | 0.05414 | | | 0.40 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325192 ave 325192 max 325192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325192 Ave neighs/atom = 162.596 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.059102048118, Press = 3.69365473116373 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -8439.1852 -8439.1852 -8508.297 -8508.297 267.47004 267.47004 23744.907 23744.907 18.437377 18.437377 31000 -8438.6076 -8438.6076 -8509.2956 -8509.2956 273.56991 273.56991 23766.658 23766.658 -1607.9299 -1607.9299 Loop time of 12.1566 on 1 procs for 1000 steps with 2000 atoms Performance: 7.107 ns/day, 3.377 hours/ns, 82.260 timesteps/s 50.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.865 | 11.865 | 11.865 | 0.0 | 97.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056239 | 0.056239 | 0.056239 | 0.0 | 0.46 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.22104 | 0.22104 | 0.22104 | 0.0 | 1.82 Other | | 0.01389 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324836 ave 324836 max 324836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324836 Ave neighs/atom = 162.418 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.041465229925, Press = 1.55655685181786 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -8438.6076 -8438.6076 -8509.2956 -8509.2956 273.56991 273.56991 23766.658 23766.658 -1607.9299 -1607.9299 32000 -8435.6563 -8435.6563 -8507.1227 -8507.1227 276.58235 276.58235 23762.8 23762.8 -838.69582 -838.69582 Loop time of 12.3237 on 1 procs for 1000 steps with 2000 atoms Performance: 7.011 ns/day, 3.423 hours/ns, 81.145 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.051 | 12.051 | 12.051 | 0.0 | 97.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056694 | 0.056694 | 0.056694 | 0.0 | 0.46 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.18197 | 0.18197 | 0.18197 | 0.0 | 1.48 Other | | 0.03365 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324328 ave 324328 max 324328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324328 Ave neighs/atom = 162.164 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.975309503237, Press = 0.35083959711803 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -8435.6563 -8435.6563 -8507.1227 -8507.1227 276.58235 276.58235 23762.8 23762.8 -838.69582 -838.69582 33000 -8440.663 -8440.663 -8509.7386 -8509.7386 267.32971 267.32971 23737.355 23737.355 264.26915 264.26915 Loop time of 12.3407 on 1 procs for 1000 steps with 2000 atoms Performance: 7.001 ns/day, 3.428 hours/ns, 81.033 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.036 | 12.036 | 12.036 | 0.0 | 97.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076734 | 0.076734 | 0.076734 | 0.0 | 0.62 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.21373 | 0.21373 | 0.21373 | 0.0 | 1.73 Other | | 0.01399 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324338 ave 324338 max 324338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324338 Ave neighs/atom = 162.169 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.939856923133, Press = -0.0172402353870764 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -8440.663 -8440.663 -8509.7386 -8509.7386 267.32971 267.32971 23737.355 23737.355 264.26915 264.26915 34000 -8436.2316 -8436.2316 -8506.4785 -8506.4785 271.86278 271.86278 23750.273 23750.273 -39.822515 -39.822515 Loop time of 12.2617 on 1 procs for 1000 steps with 2000 atoms Performance: 7.046 ns/day, 3.406 hours/ns, 81.555 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.99 | 11.99 | 11.99 | 0.0 | 97.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076251 | 0.076251 | 0.076251 | 0.0 | 0.62 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.1715 | 0.1715 | 0.1715 | 0.0 | 1.40 Other | | 0.0239 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325058 ave 325058 max 325058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325058 Ave neighs/atom = 162.529 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.87207706819, Press = 0.636751834737457 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -8436.2316 -8436.2316 -8506.4785 -8506.4785 271.86278 271.86278 23750.273 23750.273 -39.822515 -39.822515 35000 -8440.583 -8440.583 -8509.6545 -8509.6545 267.3138 267.3138 23734.235 23734.235 550.70754 550.70754 Loop time of 12.3285 on 1 procs for 1000 steps with 2000 atoms Performance: 7.008 ns/day, 3.425 hours/ns, 81.113 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.065 | 12.065 | 12.065 | 0.0 | 97.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077322 | 0.077322 | 0.077322 | 0.0 | 0.63 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.15209 | 0.15209 | 0.15209 | 0.0 | 1.23 Other | | 0.03365 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324712 ave 324712 max 324712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324712 Ave neighs/atom = 162.356 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.847922983574, Press = 0.166736652684687 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -8440.583 -8440.583 -8509.6545 -8509.6545 267.3138 267.3138 23734.235 23734.235 550.70754 550.70754 36000 -8436.2221 -8436.2221 -8506.6799 -8506.6799 272.67916 272.67916 23736.055 23736.055 882.90023 882.90023 Loop time of 12.1883 on 1 procs for 1000 steps with 2000 atoms Performance: 7.089 ns/day, 3.386 hours/ns, 82.046 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.946 | 11.946 | 11.946 | 0.0 | 98.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07636 | 0.07636 | 0.07636 | 0.0 | 0.63 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.15252 | 0.15252 | 0.15252 | 0.0 | 1.25 Other | | 0.01381 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324860 ave 324860 max 324860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324860 Ave neighs/atom = 162.43 Neighbor list builds = 0 Dangerous builds = 0 if "${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" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.811790879846, Press = 0.820228144453721 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -8436.2221 -8436.2221 -8506.6799 -8506.6799 272.67916 272.67916 23736.055 23736.055 882.90023 882.90023 37000 -8436.9657 -8436.9657 -8509.3066 -8509.3066 279.96669 279.96669 23744.265 23744.265 199.51176 199.51176 Loop time of 10.8962 on 1 procs for 1000 steps with 2000 atoms Performance: 7.929 ns/day, 3.027 hours/ns, 91.775 timesteps/s 56.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.605 | 10.605 | 10.605 | 0.0 | 97.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10661 | 0.10661 | 0.10661 | 0.0 | 0.98 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.17062 | 0.17062 | 0.17062 | 0.0 | 1.57 Other | | 0.01395 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324420 ave 324420 max 324420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324420 Ave neighs/atom = 162.21 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.799576693959, Press = 2.2770669671512 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -8436.9657 -8436.9657 -8509.3066 -8509.3066 279.96669 279.96669 23744.265 23744.265 199.51176 199.51176 38000 -8438.2814 -8438.2814 -8509.9206 -8509.9206 277.25118 277.25118 23782.419 23782.419 -2614.34 -2614.34 Loop time of 11.2739 on 1 procs for 1000 steps with 2000 atoms Performance: 7.664 ns/day, 3.132 hours/ns, 88.700 timesteps/s 54.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.042 | 11.042 | 11.042 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056347 | 0.056347 | 0.056347 | 0.0 | 0.50 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.1417 | 0.1417 | 0.1417 | 0.0 | 1.26 Other | | 0.03379 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324878 ave 324878 max 324878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324878 Ave neighs/atom = 162.439 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.794028168833, Press = 1.58974781031659 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -8438.2814 -8438.2814 -8509.9206 -8509.9206 277.25118 277.25118 23782.419 23782.419 -2614.34 -2614.34 39000 -8439.7823 -8439.7823 -8507.6314 -8507.6314 262.58321 262.58321 23768.612 23768.612 -1534.6974 -1534.6974 Loop time of 11.4944 on 1 procs for 1000 steps with 2000 atoms Performance: 7.517 ns/day, 3.193 hours/ns, 86.999 timesteps/s 53.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.31 | 11.31 | 11.31 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036954 | 0.036954 | 0.036954 | 0.0 | 0.32 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.11309 | 0.11309 | 0.11309 | 0.0 | 0.98 Other | | 0.03421 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324340 ave 324340 max 324340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324340 Ave neighs/atom = 162.17 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.813236036719, Press = -0.656313157291391 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -8439.7823 -8439.7823 -8507.6314 -8507.6314 262.58321 262.58321 23768.612 23768.612 -1534.6974 -1534.6974 40000 -8435.4864 -8435.4864 -8506.3706 -8506.3706 274.32918 274.32918 23746.471 23746.471 295.26595 295.26595 Loop time of 12.0098 on 1 procs for 1000 steps with 2000 atoms Performance: 7.194 ns/day, 3.336 hours/ns, 83.265 timesteps/s 51.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.688 | 11.688 | 11.688 | 0.0 | 97.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096679 | 0.096679 | 0.096679 | 0.0 | 0.81 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Modify | 0.19157 | 0.19157 | 0.19157 | 0.0 | 1.60 Other | | 0.03398 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324044 ave 324044 max 324044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324044 Ave neighs/atom = 162.022 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.788541209499, Press = -0.844702258550736 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -8435.4864 -8435.4864 -8506.3706 -8506.3706 274.32918 274.32918 23746.471 23746.471 295.26595 295.26595 41000 -8438.5584 -8438.5584 -8509.3346 -8509.3346 273.91131 273.91131 23726.188 23726.188 1050.4894 1050.4894 Loop time of 12.3825 on 1 procs for 1000 steps with 2000 atoms Performance: 6.978 ns/day, 3.440 hours/ns, 80.759 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.025 | 12.025 | 12.025 | 0.0 | 97.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056905 | 0.056905 | 0.056905 | 0.0 | 0.46 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.26348 | 0.26348 | 0.26348 | 0.0 | 2.13 Other | | 0.03672 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324168 ave 324168 max 324168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324168 Ave neighs/atom = 162.084 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.845481054872, Press = 0.242586216484679 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -8438.5584 -8438.5584 -8509.3346 -8509.3346 273.91131 273.91131 23726.188 23726.188 1050.4894 1050.4894 42000 -8434.9713 -8434.9713 -8506.486 -8506.486 276.76917 276.76917 23749.047 23749.047 -66.300216 -66.300216 Loop time of 10.9947 on 1 procs for 1000 steps with 2000 atoms Performance: 7.858 ns/day, 3.054 hours/ns, 90.953 timesteps/s 56.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.712 | 10.712 | 10.712 | 0.0 | 97.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086384 | 0.086384 | 0.086384 | 0.0 | 0.79 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.18213 | 0.18213 | 0.18213 | 0.0 | 1.66 Other | | 0.01412 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324788 ave 324788 max 324788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324788 Ave neighs/atom = 162.394 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.879312313429, Press = 0.784834757504649 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -8434.9713 -8434.9713 -8506.486 -8506.486 276.76917 276.76917 23749.047 23749.047 -66.300216 -66.300216 43000 -8437.545 -8437.545 -8507.2441 -8507.2441 269.7427 269.7427 23754.616 23754.616 -441.84267 -441.84267 Loop time of 10.3227 on 1 procs for 1000 steps with 2000 atoms Performance: 8.370 ns/day, 2.867 hours/ns, 96.874 timesteps/s 60.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9765 | 9.9765 | 9.9765 | 0.0 | 96.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097946 | 0.097946 | 0.097946 | 0.0 | 0.95 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.21373 | 0.21373 | 0.21373 | 0.0 | 2.07 Other | | 0.03446 | | | 0.33 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324600 ave 324600 max 324600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324600 Ave neighs/atom = 162.3 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.943708348431, Press = 0.521698476464412 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -8437.545 -8437.545 -8507.2441 -8507.2441 269.7427 269.7427 23754.616 23754.616 -441.84267 -441.84267 44000 -8435.2521 -8435.2521 -8506.4238 -8506.4238 275.44174 275.44174 23757.213 23757.213 -844.98476 -844.98476 Loop time of 10.9207 on 1 procs for 1000 steps with 2000 atoms Performance: 7.912 ns/day, 3.034 hours/ns, 91.570 timesteps/s 56.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.567 | 10.567 | 10.567 | 0.0 | 96.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077576 | 0.077576 | 0.077576 | 0.0 | 0.71 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.26271 | 0.26271 | 0.26271 | 0.0 | 2.41 Other | | 0.01372 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324500 ave 324500 max 324500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324500 Ave neighs/atom = 162.25 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.981815781761, Press = 0.298365028501311 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -8435.2521 -8435.2521 -8506.4238 -8506.4238 275.44174 275.44174 23757.213 23757.213 -844.98476 -844.98476 45000 -8437.7237 -8437.7237 -8508.7762 -8508.7762 274.98058 274.98058 23743.537 23743.537 59.994164 59.994164 Loop time of 13.2482 on 1 procs for 1000 steps with 2000 atoms Performance: 6.522 ns/day, 3.680 hours/ns, 75.482 timesteps/s 46.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.897 | 12.897 | 12.897 | 0.0 | 97.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087001 | 0.087001 | 0.087001 | 0.0 | 0.66 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.22981 | 0.22981 | 0.22981 | 0.0 | 1.73 Other | | 0.03411 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323816 ave 323816 max 323816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323816 Ave neighs/atom = 161.908 Neighbor list builds = 0 Dangerous builds = 0 if "${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 23745.0567913595 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0