# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 2.8665000349283223*${_u_distance} variable latticeconst_converted equal 2.8665000349283223*1 lattice bcc ${latticeconst_converted} lattice bcc 2.86650003492832 Lattice spacing in x,y,z = 2.8665 2.8665 2.8665 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (28.665 28.665 28.665) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000309944 secs variable mass_converted equal 55.845*${_u_mass} variable mass_converted equal 55.845*1 # specify which KIM Model to use pair_style kim EAM_Dynamo_ChamatiPapanicolaouMishin_2006_Fe__MO_960699513424_000 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 23553.5218406244 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23553.5218406244/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23553.5218406244/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 23553.5218406244/(1*1*${_u_distance}) variable V0_metal equal 23553.5218406244/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 23553.5218406244*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 23553.5218406244 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 7.67337 ghost atom cutoff = 7.67337 binsize = 3.83668, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.67337 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 -8489.4206 -8489.4206 -8560.0001 -8560.0001 273.15 273.15 23553.522 23553.522 3200.6655 3200.6655 1000 -8422.3079 -8422.3079 -8491.5075 -8491.5075 267.80958 267.80958 23836.317 23836.317 -1608.682 -1608.682 Loop time of 21.1308 on 1 procs for 1000 steps with 2000 atoms Performance: 4.089 ns/day, 5.870 hours/ns, 47.324 timesteps/s 29.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.708 | 20.708 | 20.708 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09685 | 0.09685 | 0.09685 | 0.0 | 0.46 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.29211 | 0.29211 | 0.29211 | 0.0 | 1.38 Other | | 0.03344 | | | 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: 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -8422.3079 -8422.3079 -8491.5075 -8491.5075 267.80958 267.80958 23836.317 23836.317 -1608.682 -1608.682 2000 -8417.9082 -8417.9082 -8490.9321 -8490.9321 282.61 282.61 23845.098 23845.098 -1802.578 -1802.578 Loop time of 22.4603 on 1 procs for 1000 steps with 2000 atoms Performance: 3.847 ns/day, 6.239 hours/ns, 44.523 timesteps/s 29.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.972 | 21.972 | 21.972 | 0.0 | 97.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17608 | 0.17608 | 0.17608 | 0.0 | 0.78 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.26789 | 0.26789 | 0.26789 | 0.0 | 1.19 Other | | 0.04399 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334728 ave 334728 max 334728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334728 Ave neighs/atom = 167.364 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -8417.9082 -8417.9082 -8490.9321 -8490.9321 282.61 282.61 23845.098 23845.098 -1802.578 -1802.578 3000 -8422.7967 -8422.7967 -8492.5754 -8492.5754 270.05064 270.05064 23818.201 23818.201 -244.55351 -244.55351 Loop time of 21.1659 on 1 procs for 1000 steps with 2000 atoms Performance: 4.082 ns/day, 5.879 hours/ns, 47.246 timesteps/s 31.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.818 | 20.818 | 20.818 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093203 | 0.093203 | 0.093203 | 0.0 | 0.44 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.24137 | 0.24137 | 0.24137 | 0.0 | 1.14 Other | | 0.01372 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334686 ave 334686 max 334686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334686 Ave neighs/atom = 167.343 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -8422.7967 -8422.7967 -8492.5754 -8492.5754 270.05064 270.05064 23818.201 23818.201 -244.55351 -244.55351 4000 -8418.378 -8418.378 -8489.94 -8489.94 276.95235 276.95235 23804.443 23804.443 1194.9685 1194.9685 Loop time of 20.8632 on 1 procs for 1000 steps with 2000 atoms Performance: 4.141 ns/day, 5.795 hours/ns, 47.931 timesteps/s 30.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.416 | 20.416 | 20.416 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1273 | 0.1273 | 0.1273 | 0.0 | 0.61 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.26594 | 0.26594 | 0.26594 | 0.0 | 1.27 Other | | 0.05349 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334990 ave 334990 max 334990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334990 Ave neighs/atom = 167.495 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -8418.378 -8418.378 -8489.94 -8489.94 276.95235 276.95235 23804.443 23804.443 1194.9685 1194.9685 5000 -8422.0831 -8422.0831 -8491.9192 -8491.9192 270.2727 270.2727 23825.203 23825.203 -514.6399 -514.6399 Loop time of 20.028 on 1 procs for 1000 steps with 2000 atoms Performance: 4.314 ns/day, 5.563 hours/ns, 49.930 timesteps/s 32.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.599 | 19.599 | 19.599 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1058 | 0.1058 | 0.1058 | 0.0 | 0.53 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.29 | 0.29 | 0.29 | 0.0 | 1.45 Other | | 0.03341 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334878 ave 334878 max 334878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334878 Ave neighs/atom = 167.439 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 267.229689171517, Press = -228.341475542907 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -8422.0831 -8422.0831 -8491.9192 -8491.9192 270.2727 270.2727 23825.203 23825.203 -514.6399 -514.6399 6000 -8422.0826 -8422.0826 -8491.8962 -8491.8962 270.18593 270.18593 23838.902 23838.902 -1586.026 -1586.026 Loop time of 20.7133 on 1 procs for 1000 steps with 2000 atoms Performance: 4.171 ns/day, 5.754 hours/ns, 48.278 timesteps/s 31.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.111 | 20.111 | 20.111 | 0.0 | 97.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20604 | 0.20604 | 0.20604 | 0.0 | 0.99 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.34225 | 0.34225 | 0.34225 | 0.0 | 1.65 Other | | 0.05391 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334842 ave 334842 max 334842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334842 Ave neighs/atom = 167.421 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.150490623377, Press = 46.5969728617299 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -8422.0826 -8422.0826 -8491.8962 -8491.8962 270.18593 270.18593 23838.902 23838.902 -1586.026 -1586.026 7000 -8420.1177 -8420.1177 -8492.0111 -8492.0111 278.23512 278.23512 23766.822 23766.822 4053.6832 4053.6832 Loop time of 20.121 on 1 procs for 1000 steps with 2000 atoms Performance: 4.294 ns/day, 5.589 hours/ns, 49.699 timesteps/s 32.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.739 | 19.739 | 19.739 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10612 | 0.10612 | 0.10612 | 0.0 | 0.53 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.24292 | 0.24292 | 0.24292 | 0.0 | 1.21 Other | | 0.03338 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334876 ave 334876 max 334876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334876 Ave neighs/atom = 167.438 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 271.324596315975, Press = 31.6487776026038 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -8420.1177 -8420.1177 -8492.0111 -8492.0111 278.23512 278.23512 23766.822 23766.822 4053.6832 4053.6832 8000 -8421.6366 -8421.6366 -8489.8699 -8489.8699 264.06981 264.06981 23809.417 23809.417 697.68107 697.68107 Loop time of 23.1931 on 1 procs for 1000 steps with 2000 atoms Performance: 3.725 ns/day, 6.443 hours/ns, 43.116 timesteps/s 28.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.501 | 22.501 | 22.501 | 0.0 | 97.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19615 | 0.19615 | 0.19615 | 0.0 | 0.85 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.37219 | 0.37219 | 0.37219 | 0.0 | 1.60 Other | | 0.1236 | | | 0.53 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335062 ave 335062 max 335062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335062 Ave neighs/atom = 167.531 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 271.901798309378, Press = -16.1225067540088 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -8421.6366 -8421.6366 -8489.8699 -8489.8699 264.06981 264.06981 23809.417 23809.417 697.68107 697.68107 9000 -8420.1702 -8420.1702 -8491.0443 -8491.0443 274.29036 274.29036 23842.248 23842.248 -1773.2638 -1773.2638 Loop time of 23.706 on 1 procs for 1000 steps with 2000 atoms Performance: 3.645 ns/day, 6.585 hours/ns, 42.183 timesteps/s 28.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.977 | 22.977 | 22.977 | 0.0 | 96.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16765 | 0.16765 | 0.16765 | 0.0 | 0.71 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.48624 | 0.48624 | 0.48624 | 0.0 | 2.05 Other | | 0.07503 | | | 0.32 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334758 ave 334758 max 334758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334758 Ave neighs/atom = 167.379 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.053860091406, Press = -3.32301720408467 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -8420.1702 -8420.1702 -8491.0443 -8491.0443 274.29036 274.29036 23842.248 23842.248 -1773.2638 -1773.2638 10000 -8420.9003 -8420.9003 -8491.3531 -8491.3531 272.65979 272.65979 23821.489 23821.489 87.909151 87.909151 Loop time of 24.1404 on 1 procs for 1000 steps with 2000 atoms Performance: 3.579 ns/day, 6.706 hours/ns, 41.424 timesteps/s 27.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.644 | 23.644 | 23.644 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11688 | 0.11688 | 0.11688 | 0.0 | 0.48 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 0.36572 | 0.36572 | 0.36572 | 0.0 | 1.51 Other | | 0.01421 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334876 ave 334876 max 334876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334876 Ave neighs/atom = 167.438 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 271.820009553712, Press = 6.51096445747216 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -8420.9003 -8420.9003 -8491.3531 -8491.3531 272.65979 272.65979 23821.489 23821.489 87.909151 87.909151 11000 -8418.8892 -8418.8892 -8490.1105 -8490.1105 275.63386 275.63386 23796.973 23796.973 2072.5374 2072.5374 Loop time of 24.1243 on 1 procs for 1000 steps with 2000 atoms Performance: 3.581 ns/day, 6.701 hours/ns, 41.452 timesteps/s 27.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.639 | 23.639 | 23.639 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22728 | 0.22728 | 0.22728 | 0.0 | 0.94 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.24363 | 0.24363 | 0.24363 | 0.0 | 1.01 Other | | 0.01394 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334880 ave 334880 max 334880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334880 Ave neighs/atom = 167.44 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.071821356466, Press = -0.559080872394352 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -8418.8892 -8418.8892 -8490.1105 -8490.1105 275.63386 275.63386 23796.973 23796.973 2072.5374 2072.5374 12000 -8420.5243 -8420.5243 -8490.9953 -8490.9953 272.73023 272.73023 23866.242 23866.242 -3831.6652 -3831.6652 Loop time of 24.3062 on 1 procs for 1000 steps with 2000 atoms Performance: 3.555 ns/day, 6.752 hours/ns, 41.142 timesteps/s 27.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.77 | 23.77 | 23.77 | 0.0 | 97.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16765 | 0.16765 | 0.16765 | 0.0 | 0.69 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.28392 | 0.28392 | 0.28392 | 0.0 | 1.17 Other | | 0.08435 | | | 0.35 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334918 ave 334918 max 334918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334918 Ave neighs/atom = 167.459 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.601660611234, Press = -13.7255130941183 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -8420.5243 -8420.5243 -8490.9953 -8490.9953 272.73023 272.73023 23866.242 23866.242 -3831.6652 -3831.6652 13000 -8419.2825 -8419.2825 -8489.1815 -8489.1815 270.51602 270.51602 23834.126 23834.126 -832.07564 -832.07564 Loop time of 23.8507 on 1 procs for 1000 steps with 2000 atoms Performance: 3.623 ns/day, 6.625 hours/ns, 41.927 timesteps/s 27.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.418 | 23.418 | 23.418 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066444 | 0.066444 | 0.066444 | 0.0 | 0.28 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.31224 | 0.31224 | 0.31224 | 0.0 | 1.31 Other | | 0.05368 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334664 ave 334664 max 334664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334664 Ave neighs/atom = 167.332 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.684644253621, Press = 9.52884783065428 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -8419.2825 -8419.2825 -8489.1815 -8489.1815 270.51602 270.51602 23834.126 23834.126 -832.07564 -832.07564 14000 -8421.7633 -8421.7633 -8490.3884 -8490.3884 265.58595 265.58595 23788.471 23788.471 2906.1917 2906.1917 Loop time of 22.4854 on 1 procs for 1000 steps with 2000 atoms Performance: 3.842 ns/day, 6.246 hours/ns, 44.473 timesteps/s 29.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.026 | 22.026 | 22.026 | 0.0 | 97.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10299 | 0.10299 | 0.10299 | 0.0 | 0.46 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.32131 | 0.32131 | 0.32131 | 0.0 | 1.43 Other | | 0.03526 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334764 ave 334764 max 334764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334764 Ave neighs/atom = 167.382 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.779898469162, Press = 1.1110169987027 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -8421.7633 -8421.7633 -8490.3884 -8490.3884 265.58595 265.58595 23788.471 23788.471 2906.1917 2906.1917 15000 -8419.7144 -8419.7144 -8489.9008 -8489.9008 271.62865 271.62865 23839.162 23839.162 -1058.9229 -1058.9229 Loop time of 22.6348 on 1 procs for 1000 steps with 2000 atoms Performance: 3.817 ns/day, 6.287 hours/ns, 44.180 timesteps/s 28.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.063 | 22.063 | 22.063 | 0.0 | 97.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095787 | 0.095787 | 0.095787 | 0.0 | 0.42 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.4417 | 0.4417 | 0.4417 | 0.0 | 1.95 Other | | 0.03396 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335016 ave 335016 max 335016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335016 Ave neighs/atom = 167.508 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.677167155182, Press = -2.01724104231686 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -8419.7144 -8419.7144 -8489.9008 -8489.9008 271.62865 271.62865 23839.162 23839.162 -1058.9229 -1058.9229 16000 -8422.7711 -8422.7711 -8492.841 -8492.841 271.17784 271.17784 23812.123 23812.123 261.85324 261.85324 Loop time of 20.9424 on 1 procs for 1000 steps with 2000 atoms Performance: 4.126 ns/day, 5.817 hours/ns, 47.750 timesteps/s 31.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.511 | 20.511 | 20.511 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12558 | 0.12558 | 0.12558 | 0.0 | 0.60 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.29176 | 0.29176 | 0.29176 | 0.0 | 1.39 Other | | 0.01368 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334716 ave 334716 max 334716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334716 Ave neighs/atom = 167.358 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.555629973791, Press = 2.11741865434464 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -8422.7711 -8422.7711 -8492.841 -8492.841 271.17784 271.17784 23812.123 23812.123 261.85324 261.85324 17000 -8419.6201 -8419.6201 -8491.8252 -8491.8252 279.4412 279.4412 23833.052 23833.052 -1118.6548 -1118.6548 Loop time of 18.7403 on 1 procs for 1000 steps with 2000 atoms Performance: 4.610 ns/day, 5.206 hours/ns, 53.361 timesteps/s 34.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.48 | 18.48 | 18.48 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095803 | 0.095803 | 0.095803 | 0.0 | 0.51 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.15086 | 0.15086 | 0.15086 | 0.0 | 0.81 Other | | 0.01339 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335000 ave 335000 max 335000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335000 Ave neighs/atom = 167.5 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.494428781695, Press = -3.28526203623537 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -8419.6201 -8419.6201 -8491.8252 -8491.8252 279.4412 279.4412 23833.052 23833.052 -1118.6548 -1118.6548 18000 -8420.7834 -8420.7834 -8492.3314 -8492.3314 276.89832 276.89832 23831.116 23831.116 -1358.1761 -1358.1761 Loop time of 20.2384 on 1 procs for 1000 steps with 2000 atoms Performance: 4.269 ns/day, 5.622 hours/ns, 49.411 timesteps/s 32.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.925 | 19.925 | 19.925 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12744 | 0.12744 | 0.12744 | 0.0 | 0.63 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.17185 | 0.17185 | 0.17185 | 0.0 | 0.85 Other | | 0.01426 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334948 ave 334948 max 334948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334948 Ave neighs/atom = 167.474 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.526061267238, Press = 3.89385598410489 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -8420.7834 -8420.7834 -8492.3314 -8492.3314 276.89832 276.89832 23831.116 23831.116 -1358.1761 -1358.1761 19000 -8422.2336 -8422.2336 -8493.4632 -8493.4632 275.66576 275.66576 23786.259 23786.259 2153.69 2153.69 Loop time of 20.1837 on 1 procs for 1000 steps with 2000 atoms Performance: 4.281 ns/day, 5.607 hours/ns, 49.545 timesteps/s 32.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.702 | 19.702 | 19.702 | 0.0 | 97.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096185 | 0.096185 | 0.096185 | 0.0 | 0.48 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.31204 | 0.31204 | 0.31204 | 0.0 | 1.55 Other | | 0.07367 | | | 0.37 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334816 ave 334816 max 334816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334816 Ave neighs/atom = 167.408 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.534858898035, Press = 0.795218193606702 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -8422.2336 -8422.2336 -8493.4632 -8493.4632 275.66576 275.66576 23786.259 23786.259 2153.69 2153.69 20000 -8420.3917 -8420.3917 -8491.4206 -8491.4206 274.88901 274.88901 23838.555 23838.555 -1637.5083 -1637.5083 Loop time of 19.8822 on 1 procs for 1000 steps with 2000 atoms Performance: 4.346 ns/day, 5.523 hours/ns, 50.296 timesteps/s 33.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.418 | 19.418 | 19.418 | 0.0 | 97.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055964 | 0.055964 | 0.055964 | 0.0 | 0.28 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.00 Modify | 0.35399 | 0.35399 | 0.35399 | 0.0 | 1.78 Other | | 0.05394 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335118 ave 335118 max 335118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335118 Ave neighs/atom = 167.559 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.418729269555, Press = -4.18221433666741 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -8420.3917 -8420.3917 -8491.4206 -8491.4206 274.88901 274.88901 23838.555 23838.555 -1637.5083 -1637.5083 21000 -8423.4709 -8423.4709 -8491.4917 -8491.4917 263.24736 263.24736 23823.574 23823.574 -691.30236 -691.30236 Loop time of 19.9009 on 1 procs for 1000 steps with 2000 atoms Performance: 4.342 ns/day, 5.528 hours/ns, 50.249 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.457 | 19.457 | 19.457 | 0.0 | 97.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11672 | 0.11672 | 0.11672 | 0.0 | 0.59 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.2727 | 0.2727 | 0.2727 | 0.0 | 1.37 Other | | 0.05396 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334850 ave 334850 max 334850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334850 Ave neighs/atom = 167.425 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.37298325325, Press = 5.75701256813273 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -8423.4709 -8423.4709 -8491.4917 -8491.4917 263.24736 263.24736 23823.574 23823.574 -691.30236 -691.30236 22000 -8420.4875 -8420.4875 -8492.7059 -8492.7059 279.4927 279.4927 23787.894 23787.894 2250.1285 2250.1285 Loop time of 19.5489 on 1 procs for 1000 steps with 2000 atoms Performance: 4.420 ns/day, 5.430 hours/ns, 51.154 timesteps/s 33.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.106 | 19.106 | 19.106 | 0.0 | 97.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15667 | 0.15667 | 0.15667 | 0.0 | 0.80 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.27203 | 0.27203 | 0.27203 | 0.0 | 1.39 Other | | 0.0138 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334804 ave 334804 max 334804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334804 Ave neighs/atom = 167.402 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.403103090982, Press = 0.0374408745549975 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -8420.4875 -8420.4875 -8492.7059 -8492.7059 279.4927 279.4927 23787.894 23787.894 2250.1285 2250.1285 23000 -8419.9927 -8419.9927 -8491.5038 -8491.5038 276.75545 276.75545 23835.565 23835.565 -1047.7857 -1047.7857 Loop time of 19.2617 on 1 procs for 1000 steps with 2000 atoms Performance: 4.486 ns/day, 5.350 hours/ns, 51.917 timesteps/s 33.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.876 | 18.876 | 18.876 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10318 | 0.10318 | 0.10318 | 0.0 | 0.54 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.24889 | 0.24889 | 0.24889 | 0.0 | 1.29 Other | | 0.03372 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334976 ave 334976 max 334976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334976 Ave neighs/atom = 167.488 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.397417352886, Press = -1.7318538509503 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -8419.9927 -8419.9927 -8491.5038 -8491.5038 276.75545 276.75545 23835.565 23835.565 -1047.7857 -1047.7857 24000 -8420.6904 -8420.6904 -8491.8549 -8491.8549 275.4139 275.4139 23852.557 23852.557 -2562.3537 -2562.3537 Loop time of 18.2997 on 1 procs for 1000 steps with 2000 atoms Performance: 4.721 ns/day, 5.083 hours/ns, 54.646 timesteps/s 35.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.858 | 17.858 | 17.858 | 0.0 | 97.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096153 | 0.096153 | 0.096153 | 0.0 | 0.53 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.25191 | 0.25191 | 0.25191 | 0.0 | 1.38 Other | | 0.09403 | | | 0.51 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334886 ave 334886 max 334886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334886 Ave neighs/atom = 167.443 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.552066943965, Press = 1.59158598016544 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -8420.6904 -8420.6904 -8491.8549 -8491.8549 275.4139 275.4139 23852.557 23852.557 -2562.3537 -2562.3537 25000 -8417.8951 -8417.8951 -8490.3803 -8490.3803 280.52516 280.52516 23791.862 23791.862 2577.538 2577.538 Loop time of 18.8968 on 1 procs for 1000 steps with 2000 atoms Performance: 4.572 ns/day, 5.249 hours/ns, 52.919 timesteps/s 34.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.538 | 18.538 | 18.538 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095307 | 0.095307 | 0.095307 | 0.0 | 0.50 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.25044 | 0.25044 | 0.25044 | 0.0 | 1.33 Other | | 0.01346 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334822 ave 334822 max 334822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334822 Ave neighs/atom = 167.411 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.658277070872, Press = 3.88204132233327 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -8417.8951 -8417.8951 -8490.3803 -8490.3803 280.52516 280.52516 23791.862 23791.862 2577.538 2577.538 26000 -8420.7201 -8420.7201 -8491.8878 -8491.8878 275.42641 275.42641 23807.958 23807.958 959.90553 959.90553 Loop time of 17.6145 on 1 procs for 1000 steps with 2000 atoms Performance: 4.905 ns/day, 4.893 hours/ns, 56.771 timesteps/s 37.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.131 | 17.131 | 17.131 | 0.0 | 97.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096223 | 0.096223 | 0.096223 | 0.0 | 0.55 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.31322 | 0.31322 | 0.31322 | 0.0 | 1.78 Other | | 0.07409 | | | 0.42 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334938 ave 334938 max 334938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334938 Ave neighs/atom = 167.469 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.76452321297, Press = -2.36876831919275 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -8420.7201 -8420.7201 -8491.8878 -8491.8878 275.42641 275.42641 23807.958 23807.958 959.90553 959.90553 27000 -8419.2725 -8419.2725 -8488.5231 -8488.5231 268.00695 268.00695 23836.422 23836.422 -819.92241 -819.92241 Loop time of 15.8908 on 1 procs for 1000 steps with 2000 atoms Performance: 5.437 ns/day, 4.414 hours/ns, 62.929 timesteps/s 41.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.566 | 15.566 | 15.566 | 0.0 | 97.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096603 | 0.096603 | 0.096603 | 0.0 | 0.61 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.21425 | 0.21425 | 0.21425 | 0.0 | 1.35 Other | | 0.01371 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335034 ave 335034 max 335034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335034 Ave neighs/atom = 167.517 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.759052212897, Press = 1.09914966529108 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -8419.2725 -8419.2725 -8488.5231 -8488.5231 268.00695 268.00695 23836.422 23836.422 -819.92241 -819.92241 28000 -8422.7127 -8422.7127 -8492.6499 -8492.6499 270.66447 270.66447 23808.065 23808.065 224.12148 224.12148 Loop time of 16.8139 on 1 procs for 1000 steps with 2000 atoms Performance: 5.139 ns/day, 4.671 hours/ns, 59.475 timesteps/s 38.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.513 | 16.513 | 16.513 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11662 | 0.11662 | 0.11662 | 0.0 | 0.69 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.17113 | 0.17113 | 0.17113 | 0.0 | 1.02 Other | | 0.01355 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334666 ave 334666 max 334666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334666 Ave neighs/atom = 167.333 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.67743903781, Press = 0.972545559737706 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -8422.7127 -8422.7127 -8492.6499 -8492.6499 270.66447 270.66447 23808.065 23808.065 224.12148 224.12148 29000 -8420.0705 -8420.0705 -8491.2722 -8491.2722 275.55793 275.55793 23820.442 23820.442 -18.450605 -18.450605 Loop time of 16.4018 on 1 procs for 1000 steps with 2000 atoms Performance: 5.268 ns/day, 4.556 hours/ns, 60.969 timesteps/s 40.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.04 | 16.04 | 16.04 | 0.0 | 97.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11612 | 0.11612 | 0.11612 | 0.0 | 0.71 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.00 Modify | 0.23199 | 0.23199 | 0.23199 | 0.0 | 1.41 Other | | 0.01374 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334848 ave 334848 max 334848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334848 Ave neighs/atom = 167.424 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.673558707795, Press = 0.661505227522278 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -8420.0705 -8420.0705 -8491.2722 -8491.2722 275.55793 275.55793 23820.442 23820.442 -18.450605 -18.450605 30000 -8420.8487 -8420.8487 -8487.9344 -8487.9344 259.62858 259.62858 23806.249 23806.249 1801.8846 1801.8846 Loop time of 16.4089 on 1 procs for 1000 steps with 2000 atoms Performance: 5.265 ns/day, 4.558 hours/ns, 60.942 timesteps/s 41.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.031 | 16.031 | 16.031 | 0.0 | 97.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051507 | 0.051507 | 0.051507 | 0.0 | 0.31 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.3094 | 0.3094 | 0.3094 | 0.0 | 1.89 Other | | 0.01721 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334924 ave 334924 max 334924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334924 Ave neighs/atom = 167.462 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.59080477751, Press = -1.24030186239763 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -8420.8487 -8420.8487 -8487.9344 -8487.9344 259.62858 259.62858 23806.249 23806.249 1801.8846 1801.8846 31000 -8421.6969 -8421.6969 -8490.376 -8490.376 265.79523 265.79523 23849.638 23849.638 -2262.1674 -2262.1674 Loop time of 16.5279 on 1 procs for 1000 steps with 2000 atoms Performance: 5.228 ns/day, 4.591 hours/ns, 60.504 timesteps/s 40.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.07 | 16.07 | 16.07 | 0.0 | 97.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077503 | 0.077503 | 0.077503 | 0.0 | 0.47 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.33606 | 0.33606 | 0.33606 | 0.0 | 2.03 Other | | 0.04421 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334954 ave 334954 max 334954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334954 Ave neighs/atom = 167.477 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.626507674351, Press = 0.596705314641217 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -8421.6969 -8421.6969 -8490.376 -8490.376 265.79523 265.79523 23849.638 23849.638 -2262.1674 -2262.1674 32000 -8417.2972 -8417.2972 -8489.1061 -8489.1061 277.90806 277.90806 23823.346 23823.346 -155.28911 -155.28911 Loop time of 15.8176 on 1 procs for 1000 steps with 2000 atoms Performance: 5.462 ns/day, 4.394 hours/ns, 63.221 timesteps/s 41.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.444 | 15.444 | 15.444 | 0.0 | 97.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13835 | 0.13835 | 0.13835 | 0.0 | 0.87 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.20114 | 0.20114 | 0.20114 | 0.0 | 1.27 Other | | 0.03369 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334718 ave 334718 max 334718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334718 Ave neighs/atom = 167.359 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.740872399942, Press = 1.70364150076903 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -8417.2972 -8417.2972 -8489.1061 -8489.1061 277.90806 277.90806 23823.346 23823.346 -155.28911 -155.28911 33000 -8421.26 -8421.26 -8491.8544 -8491.8544 273.20758 273.20758 23793.825 23793.825 1649.1055 1649.1055 Loop time of 15.9064 on 1 procs for 1000 steps with 2000 atoms Performance: 5.432 ns/day, 4.418 hours/ns, 62.868 timesteps/s 41.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.536 | 15.536 | 15.536 | 0.0 | 97.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12598 | 0.12598 | 0.12598 | 0.0 | 0.79 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.21092 | 0.21092 | 0.21092 | 0.0 | 1.33 Other | | 0.03353 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334664 ave 334664 max 334664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334664 Ave neighs/atom = 167.332 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.833765151264, Press = -0.700539112016006 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -8421.26 -8421.26 -8491.8544 -8491.8544 273.20758 273.20758 23793.825 23793.825 1649.1055 1649.1055 34000 -8419.4466 -8419.4466 -8489.0787 -8489.0787 269.4833 269.4833 23865.523 23865.523 -3323.8616 -3323.8616 Loop time of 15.069 on 1 procs for 1000 steps with 2000 atoms Performance: 5.734 ns/day, 4.186 hours/ns, 66.361 timesteps/s 43.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.798 | 14.798 | 14.798 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055582 | 0.055582 | 0.055582 | 0.0 | 0.37 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.18213 | 0.18213 | 0.18213 | 0.0 | 1.21 Other | | 0.03314 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334910 ave 334910 max 334910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334910 Ave neighs/atom = 167.455 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.866667834587, Press = -0.0970427654765777 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -8419.4466 -8419.4466 -8489.0787 -8489.0787 269.4833 269.4833 23865.523 23865.523 -3323.8616 -3323.8616 35000 -8420.1374 -8420.1374 -8490.6373 -8490.6373 272.84199 272.84199 23804.062 23804.062 1059.5913 1059.5913 Loop time of 14.6039 on 1 procs for 1000 steps with 2000 atoms Performance: 5.916 ns/day, 4.057 hours/ns, 68.475 timesteps/s 44.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.222 | 14.222 | 14.222 | 0.0 | 97.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11646 | 0.11646 | 0.11646 | 0.0 | 0.80 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.19093 | 0.19093 | 0.19093 | 0.0 | 1.31 Other | | 0.07412 | | | 0.51 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334572 ave 334572 max 334572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334572 Ave neighs/atom = 167.286 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.86524878567, Press = 3.16300564813162 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -8420.1374 -8420.1374 -8490.6373 -8490.6373 272.84199 272.84199 23804.062 23804.062 1059.5913 1059.5913 36000 -8420.5861 -8420.5861 -8491.0247 -8491.0247 272.6047 272.6047 23807.354 23807.354 1047.838 1047.838 Loop time of 14.766 on 1 procs for 1000 steps with 2000 atoms Performance: 5.851 ns/day, 4.102 hours/ns, 67.723 timesteps/s 44.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.337 | 14.337 | 14.337 | 0.0 | 97.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1001 | 0.1001 | 0.1001 | 0.0 | 0.68 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.23094 | 0.23094 | 0.23094 | 0.0 | 1.56 Other | | 0.09814 | | | 0.66 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334788 ave 334788 max 334788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334788 Ave neighs/atom = 167.394 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.905186413455, Press = -0.421485405349971 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -8420.5861 -8420.5861 -8491.0247 -8491.0247 272.6047 272.6047 23807.354 23807.354 1047.838 1047.838 37000 -8415.6436 -8415.6436 -8486.7868 -8486.7868 275.33149 275.33149 23831.571 23831.571 72.931016 72.931016 Loop time of 13.8335 on 1 procs for 1000 steps with 2000 atoms Performance: 6.246 ns/day, 3.843 hours/ns, 72.288 timesteps/s 46.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.462 | 13.462 | 13.462 | 0.0 | 97.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086049 | 0.086049 | 0.086049 | 0.0 | 0.62 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.27159 | 0.27159 | 0.27159 | 0.0 | 1.96 Other | | 0.01362 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334980 ave 334980 max 334980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334980 Ave neighs/atom = 167.49 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.937651553565, Press = 0.0468159893650526 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -8415.6436 -8415.6436 -8486.7868 -8486.7868 275.33149 275.33149 23831.571 23831.571 72.931016 72.931016 38000 -8421.9307 -8421.9307 -8492.0637 -8492.0637 271.42184 271.42184 23809.358 23809.358 32.307397 32.307397 Loop time of 14.5374 on 1 procs for 1000 steps with 2000 atoms Performance: 5.943 ns/day, 4.038 hours/ns, 68.788 timesteps/s 45.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.236 | 14.236 | 14.236 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075688 | 0.075688 | 0.075688 | 0.0 | 0.52 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.21196 | 0.21196 | 0.21196 | 0.0 | 1.46 Other | | 0.01377 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334704 ave 334704 max 334704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334704 Ave neighs/atom = 167.352 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.974062713721, Press = 0.422468159941309 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -8421.9307 -8421.9307 -8492.0637 -8492.0637 271.42184 271.42184 23809.358 23809.358 32.307397 32.307397 39000 -8418.4416 -8418.4416 -8490.7741 -8490.7741 279.93417 279.93417 23816.627 23816.627 458.06877 458.06877 Loop time of 13.4054 on 1 procs for 1000 steps with 2000 atoms Performance: 6.445 ns/day, 3.724 hours/ns, 74.597 timesteps/s 48.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.057 | 13.057 | 13.057 | 0.0 | 97.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13594 | 0.13594 | 0.13594 | 0.0 | 1.01 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.19864 | 0.19864 | 0.19864 | 0.0 | 1.48 Other | | 0.01345 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334868 ave 334868 max 334868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334868 Ave neighs/atom = 167.434 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.986262294111, Press = 0.376769074699398 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -8418.4416 -8418.4416 -8490.7741 -8490.7741 279.93417 279.93417 23816.627 23816.627 458.06877 458.06877 40000 -8422.9121 -8422.9121 -8492.5292 -8492.5292 269.42538 269.42538 23821.32 23821.32 -527.82661 -527.82661 Loop time of 14.695 on 1 procs for 1000 steps with 2000 atoms Performance: 5.880 ns/day, 4.082 hours/ns, 68.050 timesteps/s 44.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.391 | 14.391 | 14.391 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11685 | 0.11685 | 0.11685 | 0.0 | 0.80 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.15255 | 0.15255 | 0.15255 | 0.0 | 1.04 Other | | 0.03431 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334818 ave 334818 max 334818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334818 Ave neighs/atom = 167.409 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.985176795878, Press = -1.75335642244895 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -8422.9121 -8422.9121 -8492.5292 -8492.5292 269.42538 269.42538 23821.32 23821.32 -527.82661 -527.82661 41000 -8421.4736 -8421.4736 -8490.2782 -8490.2782 266.28116 266.28116 23846.984 23846.984 -1981.6603 -1981.6603 Loop time of 14.9588 on 1 procs for 1000 steps with 2000 atoms Performance: 5.776 ns/day, 4.155 hours/ns, 66.850 timesteps/s 44.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.654 | 14.654 | 14.654 | 0.0 | 97.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096931 | 0.096931 | 0.096931 | 0.0 | 0.65 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.19436 | 0.19436 | 0.19436 | 0.0 | 1.30 Other | | 0.01391 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334888 ave 334888 max 334888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334888 Ave neighs/atom = 167.444 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.026454999678, Press = 0.974356109655653 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -8421.4736 -8421.4736 -8490.2782 -8490.2782 266.28116 266.28116 23846.984 23846.984 -1981.6603 -1981.6603 42000 -8416.5337 -8416.5337 -8490.0781 -8490.0781 284.62435 284.62435 23811.557 23811.557 1007.3171 1007.3171 Loop time of 14.155 on 1 procs for 1000 steps with 2000 atoms Performance: 6.104 ns/day, 3.932 hours/ns, 70.646 timesteps/s 46.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.812 | 13.812 | 13.812 | 0.0 | 97.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056447 | 0.056447 | 0.056447 | 0.0 | 0.40 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.21202 | 0.21202 | 0.21202 | 0.0 | 1.50 Other | | 0.07445 | | | 0.53 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334714 ave 334714 max 334714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334714 Ave neighs/atom = 167.357 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.065570290577, Press = 0.596866191012592 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -8416.5337 -8416.5337 -8490.0781 -8490.0781 284.62435 284.62435 23811.557 23811.557 1007.3171 1007.3171 43000 -8421.4558 -8421.4558 -8490.6411 -8490.6411 267.75449 267.75449 23827.393 23827.393 -846.49895 -846.49895 Loop time of 14.8513 on 1 procs for 1000 steps with 2000 atoms Performance: 5.818 ns/day, 4.125 hours/ns, 67.334 timesteps/s 45.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.547 | 14.547 | 14.547 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096678 | 0.096678 | 0.096678 | 0.0 | 0.65 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.17308 | 0.17308 | 0.17308 | 0.0 | 1.17 Other | | 0.03448 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334818 ave 334818 max 334818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334818 Ave neighs/atom = 167.409 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" 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 23819.5979402222 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0