# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 2.855312779545784*${_u_distance} variable latticeconst_converted equal 2.855312779545784*1 lattice bcc ${latticeconst_converted} lattice bcc 2.85531277954578 Lattice spacing in x,y,z = 2.85531 2.85531 2.85531 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (28.5531 28.5531 28.5531) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000319958 secs variable mass_converted equal 55.845*${_u_mass} variable mass_converted equal 55.845*1 # specify which KIM Model to use pair_style kim EAM_Dynamo_MendelevHanSon_2007_VFe__MO_249706810527_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 23278.8256346449 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23278.8256346449/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23278.8256346449/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 23278.8256346449/(1*1*${_u_distance}) variable V0_metal equal 23278.8256346449/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 23278.8256346449*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 23278.8256346449 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -7955.3851 -7955.3851 -8025.9646 -8025.9646 273.15 273.15 23278.826 23278.826 3238.389 3238.389 1000 -7881.6604 -7881.6604 -7945.8761 -7945.8761 248.52168 248.52168 23416.741 23416.741 -2223.5813 -2223.5813 Loop time of 11.9676 on 1 procs for 1000 steps with 2000 atoms Performance: 7.219 ns/day, 3.324 hours/ns, 83.559 timesteps/s 53.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.735 | 11.735 | 11.735 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088596 | 0.088596 | 0.088596 | 0.0 | 0.74 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Modify | 0.12951 | 0.12951 | 0.12951 | 0.0 | 1.08 Other | | 0.01428 | | | 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: 272000 ave 272000 max 272000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272000 Ave neighs/atom = 136 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -7881.6604 -7881.6604 -7945.8761 -7945.8761 248.52168 248.52168 23416.741 23416.741 -2223.5813 -2223.5813 2000 -7881.1172 -7881.1172 -7952.1135 -7952.1135 274.76336 274.76336 23408.592 23408.592 -2338.3493 -2338.3493 Loop time of 15.7427 on 1 procs for 1000 steps with 2000 atoms Performance: 5.488 ns/day, 4.373 hours/ns, 63.522 timesteps/s 40.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.302 | 15.302 | 15.302 | 0.0 | 97.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16698 | 0.16698 | 0.16698 | 0.0 | 1.06 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.21924 | 0.21924 | 0.21924 | 0.0 | 1.39 Other | | 0.05394 | | | 0.34 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5423 ave 5423 max 5423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277382 ave 277382 max 277382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277382 Ave neighs/atom = 138.691 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -7881.1172 -7881.1172 -7952.1135 -7952.1135 274.76336 274.76336 23408.592 23408.592 -2338.3493 -2338.3493 3000 -7882.3883 -7882.3883 -7948.7381 -7948.7381 256.78037 256.78037 23376.233 23376.233 185.13684 185.13684 Loop time of 16.0379 on 1 procs for 1000 steps with 2000 atoms Performance: 5.387 ns/day, 4.455 hours/ns, 62.352 timesteps/s 40.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.698 | 15.698 | 15.698 | 0.0 | 97.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037553 | 0.037553 | 0.037553 | 0.0 | 0.23 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.26842 | 0.26842 | 0.26842 | 0.0 | 1.67 Other | | 0.03422 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5453 ave 5453 max 5453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276600 ave 276600 max 276600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276600 Ave neighs/atom = 138.3 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -7882.3883 -7882.3883 -7948.7381 -7948.7381 256.78037 256.78037 23376.233 23376.233 185.13684 185.13684 4000 -7880.5035 -7880.5035 -7951.4528 -7951.4528 274.58114 274.58114 23383.924 23383.924 21.185592 21.185592 Loop time of 15.769 on 1 procs for 1000 steps with 2000 atoms Performance: 5.479 ns/day, 4.380 hours/ns, 63.416 timesteps/s 41.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.511 | 15.511 | 15.511 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074723 | 0.074723 | 0.074723 | 0.0 | 0.47 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Modify | 0.16901 | 0.16901 | 0.16901 | 0.0 | 1.07 Other | | 0.014 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5465 ave 5465 max 5465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277034 ave 277034 max 277034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277034 Ave neighs/atom = 138.517 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -7880.5035 -7880.5035 -7951.4528 -7951.4528 274.58114 274.58114 23383.924 23383.924 21.185592 21.185592 5000 -7882.8074 -7882.8074 -7952.8923 -7952.8923 271.23583 271.23583 23410.28 23410.28 -1725.3288 -1725.3288 Loop time of 16.0515 on 1 procs for 1000 steps with 2000 atoms Performance: 5.383 ns/day, 4.459 hours/ns, 62.299 timesteps/s 41.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.811 | 15.811 | 15.811 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057456 | 0.057456 | 0.057456 | 0.0 | 0.36 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.16879 | 0.16879 | 0.16879 | 0.0 | 1.05 Other | | 0.01406 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5457 ave 5457 max 5457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276718 ave 276718 max 276718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276718 Ave neighs/atom = 138.359 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.562087822443, Press = 247.365564874223 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -7882.8074 -7882.8074 -7952.8923 -7952.8923 271.23583 271.23583 23410.28 23410.28 -1725.3288 -1725.3288 6000 -7879.969 -7879.969 -7949.9043 -7949.9043 270.6567 270.6567 23377.008 23377.008 136.86572 136.86572 Loop time of 15.9181 on 1 procs for 1000 steps with 2000 atoms Performance: 5.428 ns/day, 4.422 hours/ns, 62.822 timesteps/s 40.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.471 | 15.471 | 15.471 | 0.0 | 97.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15854 | 0.15854 | 0.15854 | 0.0 | 1.00 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.2144 | 0.2144 | 0.2144 | 0.0 | 1.35 Other | | 0.07433 | | | 0.47 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5462 ave 5462 max 5462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276014 ave 276014 max 276014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276014 Ave neighs/atom = 138.007 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.517735983126, Press = -2.60845109544162 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -7879.969 -7879.969 -7949.9043 -7949.9043 270.6567 270.6567 23377.008 23377.008 136.86572 136.86572 7000 -7881.4709 -7881.4709 -7952.8474 -7952.8474 276.23438 276.23438 23371.306 23371.306 1088.2179 1088.2179 Loop time of 15.491 on 1 procs for 1000 steps with 2000 atoms Performance: 5.577 ns/day, 4.303 hours/ns, 64.554 timesteps/s 42.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.245 | 15.245 | 15.245 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037911 | 0.037911 | 0.037911 | 0.0 | 0.24 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.13349 | 0.13349 | 0.13349 | 0.0 | 0.86 Other | | 0.07414 | | | 0.48 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5453 ave 5453 max 5453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277310 ave 277310 max 277310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277310 Ave neighs/atom = 138.655 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.125011390276, Press = 14.4766162746376 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -7881.4709 -7881.4709 -7952.8474 -7952.8474 276.23438 276.23438 23371.306 23371.306 1088.2179 1088.2179 8000 -7880.761 -7880.761 -7950.8142 -7950.8142 271.11311 271.11311 23375.186 23375.186 60.172077 60.172077 Loop time of 15.5414 on 1 procs for 1000 steps with 2000 atoms Performance: 5.559 ns/day, 4.317 hours/ns, 64.344 timesteps/s 41.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.175 | 15.175 | 15.175 | 0.0 | 97.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15821 | 0.15821 | 0.15821 | 0.0 | 1.02 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.17389 | 0.17389 | 0.17389 | 0.0 | 1.12 Other | | 0.03443 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5465 ave 5465 max 5465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276592 ave 276592 max 276592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276592 Ave neighs/atom = 138.296 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.228592831481, Press = 12.9812917429565 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -7880.761 -7880.761 -7950.8142 -7950.8142 271.11311 271.11311 23375.186 23375.186 60.172077 60.172077 9000 -7882.1842 -7882.1842 -7954.6709 -7954.6709 280.53104 280.53104 23373.89 23373.89 831.42069 831.42069 Loop time of 16.0488 on 1 procs for 1000 steps with 2000 atoms Performance: 5.384 ns/day, 4.458 hours/ns, 62.310 timesteps/s 40.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.701 | 15.701 | 15.701 | 0.0 | 97.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11835 | 0.11835 | 0.11835 | 0.0 | 0.74 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.21544 | 0.21544 | 0.21544 | 0.0 | 1.34 Other | | 0.01448 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5452 ave 5452 max 5452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276918 ave 276918 max 276918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276918 Ave neighs/atom = 138.459 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.029043729338, Press = 12.8491041884251 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -7882.1842 -7882.1842 -7954.6709 -7954.6709 280.53104 280.53104 23373.89 23373.89 831.42069 831.42069 10000 -7876.7679 -7876.7679 -7951.3613 -7951.3613 288.68433 288.68433 23407.705 23407.705 -1323.3302 -1323.3302 Loop time of 15.5968 on 1 procs for 1000 steps with 2000 atoms Performance: 5.540 ns/day, 4.332 hours/ns, 64.116 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.287 | 15.287 | 15.287 | 0.0 | 98.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087999 | 0.087999 | 0.087999 | 0.0 | 0.56 Output | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.00 Modify | 0.16717 | 0.16717 | 0.16717 | 0.0 | 1.07 Other | | 0.05449 | | | 0.35 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5467 ave 5467 max 5467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276412 ave 276412 max 276412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276412 Ave neighs/atom = 138.206 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.52610210774, Press = 5.01607674726441 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -7876.7679 -7876.7679 -7951.3613 -7951.3613 288.68433 288.68433 23407.705 23407.705 -1323.3302 -1323.3302 11000 -7882.7763 -7882.7763 -7952.7914 -7952.7914 270.96585 270.96585 23393.966 23393.966 -1008.2887 -1008.2887 Loop time of 17.3243 on 1 procs for 1000 steps with 2000 atoms Performance: 4.987 ns/day, 4.812 hours/ns, 57.722 timesteps/s 37.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.876 | 16.876 | 16.876 | 0.0 | 97.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12013 | 0.12013 | 0.12013 | 0.0 | 0.69 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.27369 | 0.27369 | 0.27369 | 0.0 | 1.58 Other | | 0.05469 | | | 0.32 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5461 ave 5461 max 5461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276474 ave 276474 max 276474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276474 Ave neighs/atom = 138.237 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.738190943276, Press = -8.36974525375433 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -7882.7763 -7882.7763 -7952.7914 -7952.7914 270.96585 270.96585 23393.966 23393.966 -1008.2887 -1008.2887 12000 -7882.0101 -7882.0101 -7953.1195 -7953.1195 275.20073 275.20073 23354.899 23354.899 1503.5067 1503.5067 Loop time of 18.7724 on 1 procs for 1000 steps with 2000 atoms Performance: 4.603 ns/day, 5.215 hours/ns, 53.270 timesteps/s 34.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.357 | 18.357 | 18.357 | 0.0 | 97.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15745 | 0.15745 | 0.15745 | 0.0 | 0.84 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.24335 | 0.24335 | 0.24335 | 0.0 | 1.30 Other | | 0.01408 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5447 ave 5447 max 5447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276534 ave 276534 max 276534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276534 Ave neighs/atom = 138.267 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.480885652011, Press = -1.1409041112142 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -7882.0101 -7882.0101 -7953.1195 -7953.1195 275.20073 275.20073 23354.899 23354.899 1503.5067 1503.5067 13000 -7880.0494 -7880.0494 -7950.9322 -7950.9322 274.32366 274.32366 23372.284 23372.284 364.91649 364.91649 Loop time of 18.8143 on 1 procs for 1000 steps with 2000 atoms Performance: 4.592 ns/day, 5.226 hours/ns, 53.151 timesteps/s 34.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.321 | 18.321 | 18.321 | 0.0 | 97.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08354 | 0.08354 | 0.08354 | 0.0 | 0.44 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.3139 | 0.3139 | 0.3139 | 0.0 | 1.67 Other | | 0.09556 | | | 0.51 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5464 ave 5464 max 5464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277040 ave 277040 max 277040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277040 Ave neighs/atom = 138.52 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.205400605894, Press = 6.22368148777441 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -7880.0494 -7880.0494 -7950.9322 -7950.9322 274.32366 274.32366 23372.284 23372.284 364.91649 364.91649 14000 -7878.9425 -7878.9425 -7950.3185 -7950.3185 276.23247 276.23247 23388.837 23388.837 -531.88207 -531.88207 Loop time of 18.0165 on 1 procs for 1000 steps with 2000 atoms Performance: 4.796 ns/day, 5.005 hours/ns, 55.505 timesteps/s 36.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.6 | 17.6 | 17.6 | 0.0 | 97.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17808 | 0.17808 | 0.17808 | 0.0 | 0.99 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.16414 | 0.16414 | 0.16414 | 0.0 | 0.91 Other | | 0.07433 | | | 0.41 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5449 ave 5449 max 5449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276826 ave 276826 max 276826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276826 Ave neighs/atom = 138.413 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.102379338956, Press = -1.96688591210086 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -7878.9425 -7878.9425 -7950.3185 -7950.3185 276.23247 276.23247 23388.837 23388.837 -531.88207 -531.88207 15000 -7881.5258 -7881.5258 -7953.9292 -7953.9292 280.20865 280.20865 23337.436 23337.436 3054.1596 3054.1596 Loop time of 17.782 on 1 procs for 1000 steps with 2000 atoms Performance: 4.859 ns/day, 4.939 hours/ns, 56.237 timesteps/s 36.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.416 | 17.416 | 17.416 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.118 | 0.118 | 0.118 | 0.0 | 0.66 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.1932 | 0.1932 | 0.1932 | 0.0 | 1.09 Other | | 0.05446 | | | 0.31 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5448 ave 5448 max 5448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277126 ave 277126 max 277126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277126 Ave neighs/atom = 138.563 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.343594561392, Press = -0.611101111441181 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -7881.5258 -7881.5258 -7953.9292 -7953.9292 280.20865 280.20865 23337.436 23337.436 3054.1596 3054.1596 16000 -7881.3873 -7881.3873 -7951.0947 -7951.0947 269.77499 269.77499 23330.779 23330.779 3836.3142 3836.3142 Loop time of 17.8959 on 1 procs for 1000 steps with 2000 atoms Performance: 4.828 ns/day, 4.971 hours/ns, 55.879 timesteps/s 36.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.411 | 17.411 | 17.411 | 0.0 | 97.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14731 | 0.14731 | 0.14731 | 0.0 | 0.82 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.28358 | 0.28358 | 0.28358 | 0.0 | 1.58 Other | | 0.05444 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5460 ave 5460 max 5460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276942 ave 276942 max 276942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276942 Ave neighs/atom = 138.471 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.29905651217, Press = 11.7908809168543 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -7881.3873 -7881.3873 -7951.0947 -7951.0947 269.77499 269.77499 23330.779 23330.779 3836.3142 3836.3142 17000 -7884.0958 -7884.0958 -7953.5327 -7953.5327 268.72819 268.72819 23398.548 23398.548 -1565.2243 -1565.2243 Loop time of 18.2893 on 1 procs for 1000 steps with 2000 atoms Performance: 4.724 ns/day, 5.080 hours/ns, 54.677 timesteps/s 36.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.891 | 17.891 | 17.891 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058451 | 0.058451 | 0.058451 | 0.0 | 0.32 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.29568 | 0.29568 | 0.29568 | 0.0 | 1.62 Other | | 0.04385 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5450 ave 5450 max 5450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277400 ave 277400 max 277400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277400 Ave neighs/atom = 138.7 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.213476282342, Press = 5.07729706669509 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -7884.0958 -7884.0958 -7953.5327 -7953.5327 268.72819 268.72819 23398.548 23398.548 -1565.2243 -1565.2243 18000 -7880.4724 -7880.4724 -7950.7469 -7950.7469 271.96959 271.96959 23386.526 23386.526 -294.52435 -294.52435 Loop time of 19.8927 on 1 procs for 1000 steps with 2000 atoms Performance: 4.343 ns/day, 5.526 hours/ns, 50.270 timesteps/s 34.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.493 | 19.493 | 19.493 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13549 | 0.13549 | 0.13549 | 0.0 | 0.68 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.24966 | 0.24966 | 0.24966 | 0.0 | 1.26 Other | | 0.01501 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5447 ave 5447 max 5447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276420 ave 276420 max 276420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276420 Ave neighs/atom = 138.21 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.989930594575, Press = 1.46189834497078 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -7880.4724 -7880.4724 -7950.7469 -7950.7469 271.96959 271.96959 23386.526 23386.526 -294.52435 -294.52435 19000 -7883.3755 -7883.3755 -7953.1854 -7953.1854 270.17162 270.17162 23401.165 23401.165 -1284.403 -1284.403 Loop time of 18.1421 on 1 procs for 1000 steps with 2000 atoms Performance: 4.762 ns/day, 5.039 hours/ns, 55.120 timesteps/s 36.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.765 | 17.765 | 17.765 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058344 | 0.058344 | 0.058344 | 0.0 | 0.32 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.28378 | 0.28378 | 0.28378 | 0.0 | 1.56 Other | | 0.03463 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5445 ave 5445 max 5445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276890 ave 276890 max 276890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276890 Ave neighs/atom = 138.445 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.085363969591, Press = 1.24895063129997 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -7883.3755 -7883.3755 -7953.1854 -7953.1854 270.17162 270.17162 23401.165 23401.165 -1284.403 -1284.403 20000 -7876.5642 -7876.5642 -7949.8683 -7949.8683 283.69444 283.69444 23407.025 23407.025 -1325.8439 -1325.8439 Loop time of 21.5284 on 1 procs for 1000 steps with 2000 atoms Performance: 4.013 ns/day, 5.980 hours/ns, 46.450 timesteps/s 30.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.113 | 21.113 | 21.113 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10761 | 0.10761 | 0.10761 | 0.0 | 0.50 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.27333 | 0.27333 | 0.27333 | 0.0 | 1.27 Other | | 0.03395 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5444 ave 5444 max 5444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276632 ave 276632 max 276632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276632 Ave neighs/atom = 138.316 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.168777315312, Press = -4.27297698555973 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -7876.5642 -7876.5642 -7949.8683 -7949.8683 283.69444 283.69444 23407.025 23407.025 -1325.8439 -1325.8439 21000 -7881.9574 -7881.9574 -7952.3371 -7952.3371 272.37659 272.37659 23359.609 23359.609 1730.6451 1730.6451 Loop time of 23.0531 on 1 procs for 1000 steps with 2000 atoms Performance: 3.748 ns/day, 6.404 hours/ns, 43.378 timesteps/s 28.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.709 | 22.709 | 22.709 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12719 | 0.12719 | 0.12719 | 0.0 | 0.55 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.20243 | 0.20243 | 0.20243 | 0.0 | 0.88 Other | | 0.01406 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5444 ave 5444 max 5444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276492 ave 276492 max 276492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276492 Ave neighs/atom = 138.246 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.248739635346, Press = -0.738158444912446 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -7881.9574 -7881.9574 -7952.3371 -7952.3371 272.37659 272.37659 23359.609 23359.609 1730.6451 1730.6451 22000 -7880.2254 -7880.2254 -7951.0959 -7951.0959 274.276 274.276 23364.177 23364.177 1563.0573 1563.0573 Loop time of 23.5106 on 1 procs for 1000 steps with 2000 atoms Performance: 3.675 ns/day, 6.531 hours/ns, 42.534 timesteps/s 27.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.036 | 23.036 | 23.036 | 0.0 | 97.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14695 | 0.14695 | 0.14695 | 0.0 | 0.63 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.31357 | 0.31357 | 0.31357 | 0.0 | 1.33 Other | | 0.01384 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5458 ave 5458 max 5458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277002 ave 277002 max 277002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277002 Ave neighs/atom = 138.501 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.291904669043, Press = 2.17057589779952 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -7880.2254 -7880.2254 -7951.0959 -7951.0959 274.276 274.276 23364.177 23364.177 1563.0573 1563.0573 23000 -7883.116 -7883.116 -7953.305 -7953.305 271.63874 271.63874 23369.965 23369.965 619.75171 619.75171 Loop time of 22.8271 on 1 procs for 1000 steps with 2000 atoms Performance: 3.785 ns/day, 6.341 hours/ns, 43.808 timesteps/s 28.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.334 | 22.334 | 22.334 | 0.0 | 97.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14528 | 0.14528 | 0.14528 | 0.0 | 0.64 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.30357 | 0.30357 | 0.30357 | 0.0 | 1.33 Other | | 0.04402 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5458 ave 5458 max 5458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276920 ave 276920 max 276920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276920 Ave neighs/atom = 138.46 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.241432560888, Press = 4.58446889227104 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -7883.116 -7883.116 -7953.305 -7953.305 271.63874 271.63874 23369.965 23369.965 619.75171 619.75171 24000 -7879.6966 -7879.6966 -7952.1128 -7952.1128 280.25819 280.25819 23397.417 23397.417 -860.78395 -860.78395 Loop time of 23.4427 on 1 procs for 1000 steps with 2000 atoms Performance: 3.686 ns/day, 6.512 hours/ns, 42.657 timesteps/s 27.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.875 | 22.875 | 22.875 | 0.0 | 97.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11771 | 0.11771 | 0.11771 | 0.0 | 0.50 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.41592 | 0.41592 | 0.41592 | 0.0 | 1.77 Other | | 0.0342 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5460 ave 5460 max 5460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276706 ave 276706 max 276706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276706 Ave neighs/atom = 138.353 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.253965060955, Press = 4.95052144043605 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -7879.6966 -7879.6966 -7952.1128 -7952.1128 280.25819 280.25819 23397.417 23397.417 -860.78395 -860.78395 25000 -7884.2025 -7884.2025 -7952.8492 -7952.8492 265.6698 265.6698 23410.196 23410.196 -2099.4688 -2099.4688 Loop time of 23.3363 on 1 procs for 1000 steps with 2000 atoms Performance: 3.702 ns/day, 6.482 hours/ns, 42.852 timesteps/s 28.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.93 | 22.93 | 22.93 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14932 | 0.14932 | 0.14932 | 0.0 | 0.64 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.2032 | 0.2032 | 0.2032 | 0.0 | 0.87 Other | | 0.0541 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5455 ave 5455 max 5455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276442 ave 276442 max 276442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276442 Ave neighs/atom = 138.221 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.241049900635, Press = 1.96404686001292 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -7884.2025 -7884.2025 -7952.8492 -7952.8492 265.6698 265.6698 23410.196 23410.196 -2099.4688 -2099.4688 26000 -7880.2779 -7880.2779 -7949.7958 -7949.7958 269.04155 269.04155 23379.297 23379.297 278.68816 278.68816 Loop time of 23.8794 on 1 procs for 1000 steps with 2000 atoms Performance: 3.618 ns/day, 6.633 hours/ns, 41.877 timesteps/s 28.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.32 | 23.32 | 23.32 | 0.0 | 97.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11824 | 0.11824 | 0.11824 | 0.0 | 0.50 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.36661 | 0.36661 | 0.36661 | 0.0 | 1.54 Other | | 0.0746 | | | 0.31 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5458 ave 5458 max 5458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276318 ave 276318 max 276318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276318 Ave neighs/atom = 138.159 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.220783433507, Press = 0.707835136640853 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -7880.2779 -7880.2779 -7949.7958 -7949.7958 269.04155 269.04155 23379.297 23379.297 278.68816 278.68816 27000 -7882.0572 -7882.0572 -7951.6734 -7951.6734 269.42206 269.42206 23360.286 23360.286 1523.2963 1523.2963 Loop time of 23.3676 on 1 procs for 1000 steps with 2000 atoms Performance: 3.697 ns/day, 6.491 hours/ns, 42.794 timesteps/s 28.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.834 | 22.834 | 22.834 | 0.0 | 97.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13987 | 0.13987 | 0.13987 | 0.0 | 0.60 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 0.32887 | 0.32887 | 0.32887 | 0.0 | 1.41 Other | | 0.06465 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5456 ave 5456 max 5456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277036 ave 277036 max 277036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277036 Ave neighs/atom = 138.518 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.27600047958, Press = 1.13183778957865 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -7882.0572 -7882.0572 -7951.6734 -7951.6734 269.42206 269.42206 23360.286 23360.286 1523.2963 1523.2963 28000 -7881.0539 -7881.0539 -7954.277 -7954.277 283.38076 283.38076 23379.748 23379.748 198.29322 198.29322 Loop time of 23.4456 on 1 procs for 1000 steps with 2000 atoms Performance: 3.685 ns/day, 6.513 hours/ns, 42.652 timesteps/s 28.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.805 | 22.805 | 22.805 | 0.0 | 97.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098039 | 0.098039 | 0.098039 | 0.0 | 0.42 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.46599 | 0.46599 | 0.46599 | 0.0 | 1.99 Other | | 0.07707 | | | 0.33 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5459 ave 5459 max 5459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276882 ave 276882 max 276882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276882 Ave neighs/atom = 138.441 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.274303774316, Press = 2.99606092286618 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -7881.0539 -7881.0539 -7954.277 -7954.277 283.38076 283.38076 23379.748 23379.748 198.29322 198.29322 29000 -7884.1318 -7884.1318 -7952.7557 -7952.7557 265.58173 265.58173 23381.404 23381.404 -316.93686 -316.93686 Loop time of 23.3262 on 1 procs for 1000 steps with 2000 atoms Performance: 3.704 ns/day, 6.480 hours/ns, 42.870 timesteps/s 28.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.855 | 22.855 | 22.855 | 0.0 | 97.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067168 | 0.067168 | 0.067168 | 0.0 | 0.29 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.38933 | 0.38933 | 0.38933 | 0.0 | 1.67 Other | | 0.01445 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5435 ave 5435 max 5435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276574 ave 276574 max 276574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276574 Ave neighs/atom = 138.287 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.248610016478, Press = 1.05967380541166 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -7884.1318 -7884.1318 -7952.7557 -7952.7557 265.58173 265.58173 23381.404 23381.404 -316.93686 -316.93686 30000 -7880.7299 -7880.7299 -7952.0694 -7952.0694 276.09151 276.09151 23351.535 23351.535 1992.7883 1992.7883 Loop time of 22.8657 on 1 procs for 1000 steps with 2000 atoms Performance: 3.779 ns/day, 6.352 hours/ns, 43.734 timesteps/s 29.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.382 | 22.382 | 22.382 | 0.0 | 97.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11405 | 0.11405 | 0.11405 | 0.0 | 0.50 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.35559 | 0.35559 | 0.35559 | 0.0 | 1.56 Other | | 0.01442 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5452 ave 5452 max 5452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276784 ave 276784 max 276784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276784 Ave neighs/atom = 138.392 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.194877905937, Press = 1.29380296386844 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -7880.7299 -7880.7299 -7952.0694 -7952.0694 276.09151 276.09151 23351.535 23351.535 1992.7883 1992.7883 31000 -7883.0702 -7883.0702 -7952.9542 -7952.9542 270.45829 270.45829 23352.574 23352.574 1868.5964 1868.5964 Loop time of 21.5477 on 1 procs for 1000 steps with 2000 atoms Performance: 4.010 ns/day, 5.985 hours/ns, 46.409 timesteps/s 30.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.982 | 20.982 | 20.982 | 0.0 | 97.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1473 | 0.1473 | 0.1473 | 0.0 | 0.68 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.35358 | 0.35358 | 0.35358 | 0.0 | 1.64 Other | | 0.06437 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5444 ave 5444 max 5444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276844 ave 276844 max 276844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276844 Ave neighs/atom = 138.422 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.10075541011, Press = 5.55609996578222 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -7883.0702 -7883.0702 -7952.9542 -7952.9542 270.45829 270.45829 23352.574 23352.574 1868.5964 1868.5964 32000 -7883.4495 -7883.4495 -7953.7286 -7953.7286 271.98749 271.98749 23396.37 23396.37 -1240.3862 -1240.3862 Loop time of 21.7724 on 1 procs for 1000 steps with 2000 atoms Performance: 3.968 ns/day, 6.048 hours/ns, 45.930 timesteps/s 30.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.396 | 21.396 | 21.396 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10726 | 0.10726 | 0.10726 | 0.0 | 0.49 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.25535 | 0.25535 | 0.25535 | 0.0 | 1.17 Other | | 0.01414 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5464 ave 5464 max 5464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276930 ave 276930 max 276930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276930 Ave neighs/atom = 138.465 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.097484358138, Press = 2.38363239927729 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -7883.4495 -7883.4495 -7953.7286 -7953.7286 271.98749 271.98749 23396.37 23396.37 -1240.3862 -1240.3862 33000 -7879.1186 -7879.1186 -7951.8634 -7951.8634 281.52993 281.52993 23399.432 23399.432 -1153.0975 -1153.0975 Loop time of 21.2076 on 1 procs for 1000 steps with 2000 atoms Performance: 4.074 ns/day, 5.891 hours/ns, 47.153 timesteps/s 30.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.826 | 20.826 | 20.826 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087639 | 0.087639 | 0.087639 | 0.0 | 0.41 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.21988 | 0.21988 | 0.21988 | 0.0 | 1.04 Other | | 0.07426 | | | 0.35 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5462 ave 5462 max 5462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276262 ave 276262 max 276262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276262 Ave neighs/atom = 138.131 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.128327398325, Press = -0.223397442765644 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -7879.1186 -7879.1186 -7951.8634 -7951.8634 281.52993 281.52993 23399.432 23399.432 -1153.0975 -1153.0975 34000 -7883.2926 -7883.2926 -7952.5064 -7952.5064 267.86463 267.86463 23373.738 23373.738 452.64497 452.64497 Loop time of 20.9019 on 1 procs for 1000 steps with 2000 atoms Performance: 4.134 ns/day, 5.806 hours/ns, 47.843 timesteps/s 31.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.457 | 20.457 | 20.457 | 0.0 | 97.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097235 | 0.097235 | 0.097235 | 0.0 | 0.47 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.3039 | 0.3039 | 0.3039 | 0.0 | 1.45 Other | | 0.04417 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5457 ave 5457 max 5457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276666 ave 276666 max 276666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276666 Ave neighs/atom = 138.333 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.1465680746, Press = -0.577850474079405 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -7883.2926 -7883.2926 -7952.5064 -7952.5064 267.86463 267.86463 23373.738 23373.738 452.64497 452.64497 35000 -7878.823 -7878.823 -7950.4679 -7950.4679 277.2732 277.2732 23359.693 23359.693 2070.1896 2070.1896 Loop time of 20.5532 on 1 procs for 1000 steps with 2000 atoms Performance: 4.204 ns/day, 5.709 hours/ns, 48.654 timesteps/s 31.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.167 | 20.167 | 20.167 | 0.0 | 98.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087151 | 0.087151 | 0.087151 | 0.0 | 0.42 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.2441 | 0.2441 | 0.2441 | 0.0 | 1.19 Other | | 0.05482 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5456 ave 5456 max 5456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276694 ave 276694 max 276694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276694 Ave neighs/atom = 138.347 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.157885672869, Press = 0.998795831252903 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -7878.823 -7878.823 -7950.4679 -7950.4679 277.2732 277.2732 23359.693 23359.693 2070.1896 2070.1896 36000 -7883.0201 -7883.0201 -7952.646 -7952.646 269.45938 269.45938 23377.683 23377.683 154.9703 154.9703 Loop time of 18.9148 on 1 procs for 1000 steps with 2000 atoms Performance: 4.568 ns/day, 5.254 hours/ns, 52.869 timesteps/s 34.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.518 | 18.518 | 18.518 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11791 | 0.11791 | 0.11791 | 0.0 | 0.62 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.22491 | 0.22491 | 0.22491 | 0.0 | 1.19 Other | | 0.05423 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5454 ave 5454 max 5454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276996 ave 276996 max 276996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276996 Ave neighs/atom = 138.498 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.186278615427, Press = 1.03084812068655 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -7883.0201 -7883.0201 -7952.646 -7952.646 269.45938 269.45938 23377.683 23377.683 154.9703 154.9703 37000 -7880.5126 -7880.5126 -7952.0473 -7952.0473 276.84657 276.84657 23357.149 23357.149 2050.7368 2050.7368 Loop time of 18.9359 on 1 procs for 1000 steps with 2000 atoms Performance: 4.563 ns/day, 5.260 hours/ns, 52.810 timesteps/s 34.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.469 | 18.469 | 18.469 | 0.0 | 97.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20859 | 0.20859 | 0.20859 | 0.0 | 1.10 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.24495 | 0.24495 | 0.24495 | 0.0 | 1.29 Other | | 0.01379 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5456 ave 5456 max 5456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276766 ave 276766 max 276766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276766 Ave neighs/atom = 138.383 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.217866171603, Press = 1.66868793208974 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -7880.5126 -7880.5126 -7952.0473 -7952.0473 276.84657 276.84657 23357.149 23357.149 2050.7368 2050.7368 38000 -7879.7834 -7879.7834 -7948.9312 -7948.9312 267.60895 267.60895 23403.061 23403.061 -824.46465 -824.46465 Loop time of 19.179 on 1 procs for 1000 steps with 2000 atoms Performance: 4.505 ns/day, 5.328 hours/ns, 52.140 timesteps/s 35.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.758 | 18.758 | 18.758 | 0.0 | 97.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099441 | 0.099441 | 0.099441 | 0.0 | 0.52 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.28812 | 0.28812 | 0.28812 | 0.0 | 1.50 Other | | 0.03385 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5463 ave 5463 max 5463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276750 ave 276750 max 276750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276750 Ave neighs/atom = 138.375 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.184358980251, Press = 4.28058849542323 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -7879.7834 -7879.7834 -7948.9312 -7948.9312 267.60895 267.60895 23403.061 23403.061 -824.46465 -824.46465 39000 -7881.4669 -7881.4669 -7950.9325 -7950.9325 268.83888 268.83888 23440.423 23440.423 -3934.0333 -3934.0333 Loop time of 19.7975 on 1 procs for 1000 steps with 2000 atoms Performance: 4.364 ns/day, 5.499 hours/ns, 50.511 timesteps/s 35.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.328 | 19.328 | 19.328 | 0.0 | 97.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19243 | 0.19243 | 0.19243 | 0.0 | 0.97 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.24153 | 0.24153 | 0.24153 | 0.0 | 1.22 Other | | 0.03542 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5436 ave 5436 max 5436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276746 ave 276746 max 276746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276746 Ave neighs/atom = 138.373 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.169453362555, Press = 1.50361553600162 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -7881.4669 -7881.4669 -7950.9325 -7950.9325 268.83888 268.83888 23440.423 23440.423 -3934.0333 -3934.0333 40000 -7883.8549 -7883.8549 -7952.1791 -7952.1791 264.42184 264.42184 23396.416 23396.416 -1185.6615 -1185.6615 Loop time of 20.1623 on 1 procs for 1000 steps with 2000 atoms Performance: 4.285 ns/day, 5.601 hours/ns, 49.598 timesteps/s 34.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.715 | 19.715 | 19.715 | 0.0 | 97.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099691 | 0.099691 | 0.099691 | 0.0 | 0.49 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.29256 | 0.29256 | 0.29256 | 0.0 | 1.45 Other | | 0.05534 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5460 ave 5460 max 5460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276072 ave 276072 max 276072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276072 Ave neighs/atom = 138.036 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.18922267473, Press = -0.29594959212197 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -7883.8549 -7883.8549 -7952.1791 -7952.1791 264.42184 264.42184 23396.416 23396.416 -1185.6615 -1185.6615 41000 -7879.5613 -7879.5613 -7951.1612 -7951.1612 277.09875 277.09875 23362.576 23362.576 1825.5055 1825.5055 Loop time of 17.8732 on 1 procs for 1000 steps with 2000 atoms Performance: 4.834 ns/day, 4.965 hours/ns, 55.950 timesteps/s 36.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.443 | 17.443 | 17.443 | 0.0 | 97.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1311 | 0.1311 | 0.1311 | 0.0 | 0.73 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.24392 | 0.24392 | 0.24392 | 0.0 | 1.36 Other | | 0.05477 | | | 0.31 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5456 ave 5456 max 5456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276458 ave 276458 max 276458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276458 Ave neighs/atom = 138.229 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.188249288523, Press = 0.952727233587487 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -7879.5613 -7879.5613 -7951.1612 -7951.1612 277.09875 277.09875 23362.576 23362.576 1825.5055 1825.5055 42000 -7883.29 -7883.29 -7953.7415 -7953.7415 272.65461 272.65461 23368.242 23368.242 1002.8707 1002.8707 Loop time of 17.41 on 1 procs for 1000 steps with 2000 atoms Performance: 4.963 ns/day, 4.836 hours/ns, 57.438 timesteps/s 38.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.977 | 16.977 | 16.977 | 0.0 | 97.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1422 | 0.1422 | 0.1422 | 0.0 | 0.82 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.25586 | 0.25586 | 0.25586 | 0.0 | 1.47 Other | | 0.0349 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5455 ave 5455 max 5455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276808 ave 276808 max 276808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276808 Ave neighs/atom = 138.404 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.238349722991, Press = 1.65850359553161 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -7883.29 -7883.29 -7953.7415 -7953.7415 272.65461 272.65461 23368.242 23368.242 1002.8707 1002.8707 43000 -7881.8743 -7881.8743 -7952.5244 -7952.5244 273.42317 273.42317 23370.592 23370.592 891.51422 891.51422 Loop time of 18.5886 on 1 procs for 1000 steps with 2000 atoms Performance: 4.648 ns/day, 5.164 hours/ns, 53.796 timesteps/s 37.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.133 | 18.133 | 18.133 | 0.0 | 97.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079638 | 0.079638 | 0.079638 | 0.0 | 0.43 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.3209 | 0.3209 | 0.3209 | 0.0 | 1.73 Other | | 0.05531 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5459 ave 5459 max 5459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276404 ave 276404 max 276404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276404 Ave neighs/atom = 138.202 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.237483299388, Press = 2.75899790193532 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -7881.8743 -7881.8743 -7952.5244 -7952.5244 273.42317 273.42317 23370.592 23370.592 891.51422 891.51422 44000 -7880.5637 -7880.5637 -7951.9666 -7951.9666 276.33678 276.33678 23421.814 23421.814 -2653.5975 -2653.5975 Loop time of 17.4859 on 1 procs for 1000 steps with 2000 atoms Performance: 4.941 ns/day, 4.857 hours/ns, 57.189 timesteps/s 39.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.115 | 17.115 | 17.115 | 0.0 | 97.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099814 | 0.099814 | 0.099814 | 0.0 | 0.57 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.23588 | 0.23588 | 0.23588 | 0.0 | 1.35 Other | | 0.03482 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5448 ave 5448 max 5448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276816 ave 276816 max 276816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276816 Ave neighs/atom = 138.408 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.232110557213, Press = 3.11634965373756 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -7880.5637 -7880.5637 -7951.9666 -7951.9666 276.33678 276.33678 23421.814 23421.814 -2653.5975 -2653.5975 45000 -7882.7197 -7882.7197 -7953.2773 -7953.2773 273.06555 273.06555 23410.513 23410.513 -2087.955 -2087.955 Loop time of 18.5409 on 1 procs for 1000 steps with 2000 atoms Performance: 4.660 ns/day, 5.150 hours/ns, 53.935 timesteps/s 35.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.937 | 17.937 | 17.937 | 0.0 | 96.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17481 | 0.17481 | 0.17481 | 0.0 | 0.94 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.41525 | 0.41525 | 0.41525 | 0.0 | 2.24 Other | | 0.0136 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5454 ave 5454 max 5454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276086 ave 276086 max 276086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276086 Ave neighs/atom = 138.043 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.250292694043, Press = 0.900057082434273 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -7882.7197 -7882.7197 -7953.2773 -7953.2773 273.06555 273.06555 23410.513 23410.513 -2087.955 -2087.955 46000 -7882.498 -7882.498 -7953.9493 -7953.9493 276.52404 276.52404 23377.018 23377.018 41.684791 41.684791 Loop time of 18.1293 on 1 procs for 1000 steps with 2000 atoms Performance: 4.766 ns/day, 5.036 hours/ns, 55.159 timesteps/s 35.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.694 | 17.694 | 17.694 | 0.0 | 97.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11708 | 0.11708 | 0.11708 | 0.0 | 0.65 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.24366 | 0.24366 | 0.24366 | 0.0 | 1.34 Other | | 0.07417 | | | 0.41 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5462 ave 5462 max 5462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276482 ave 276482 max 276482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276482 Ave neighs/atom = 138.241 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.219913428172, Press = 0.21422679200872 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -7882.498 -7882.498 -7953.9493 -7953.9493 276.52404 276.52404 23377.018 23377.018 41.684791 41.684791 47000 -7879.8765 -7879.8765 -7951.6583 -7951.6583 277.80269 277.80269 23370.955 23370.955 783.8454 783.8454 Loop time of 17.8095 on 1 procs for 1000 steps with 2000 atoms Performance: 4.851 ns/day, 4.947 hours/ns, 56.150 timesteps/s 36.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.405 | 17.405 | 17.405 | 0.0 | 97.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12783 | 0.12783 | 0.12783 | 0.0 | 0.72 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.20301 | 0.20301 | 0.20301 | 0.0 | 1.14 Other | | 0.0738 | | | 0.41 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5459 ave 5459 max 5459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276746 ave 276746 max 276746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276746 Ave neighs/atom = 138.373 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.167857650723, Press = 1.33750989344634 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -7879.8765 -7879.8765 -7951.6583 -7951.6583 277.80269 277.80269 23370.955 23370.955 783.8454 783.8454 48000 -7883.1614 -7883.1614 -7953.2673 -7953.2673 271.31724 271.31724 23398.223 23398.223 -1236.4126 -1236.4126 Loop time of 20.0503 on 1 procs for 1000 steps with 2000 atoms Performance: 4.309 ns/day, 5.570 hours/ns, 49.875 timesteps/s 32.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.588 | 19.588 | 19.588 | 0.0 | 97.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16676 | 0.16676 | 0.16676 | 0.0 | 0.83 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.24158 | 0.24158 | 0.24158 | 0.0 | 1.20 Other | | 0.05366 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5451 ave 5451 max 5451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276860 ave 276860 max 276860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276860 Ave neighs/atom = 138.43 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.139801680145, Press = 0.961778128749914 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -7883.1614 -7883.1614 -7953.2673 -7953.2673 271.31724 271.31724 23398.223 23398.223 -1236.4126 -1236.4126 49000 -7878.1839 -7878.1839 -7949.3002 -7949.3002 275.22775 275.22775 23376.081 23376.081 506.66734 506.66734 Loop time of 19.7898 on 1 procs for 1000 steps with 2000 atoms Performance: 4.366 ns/day, 5.497 hours/ns, 50.531 timesteps/s 32.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.337 | 19.337 | 19.337 | 0.0 | 97.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12741 | 0.12741 | 0.12741 | 0.0 | 0.64 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.29115 | 0.29115 | 0.29115 | 0.0 | 1.47 Other | | 0.0339 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5457 ave 5457 max 5457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276504 ave 276504 max 276504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276504 Ave neighs/atom = 138.252 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.163742283397, Press = 0.237319949048425 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -7878.1839 -7878.1839 -7949.3002 -7949.3002 275.22775 275.22775 23376.081 23376.081 506.66734 506.66734 50000 -7882.041 -7882.041 -7952.4597 -7952.4597 272.5278 272.5278 23363.328 23363.328 1129.3727 1129.3727 Loop time of 18.8329 on 1 procs for 1000 steps with 2000 atoms Performance: 4.588 ns/day, 5.231 hours/ns, 53.099 timesteps/s 34.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.393 | 18.393 | 18.393 | 0.0 | 97.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19325 | 0.19325 | 0.19325 | 0.0 | 1.03 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.21278 | 0.21278 | 0.21278 | 0.0 | 1.13 Other | | 0.03425 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5459 ave 5459 max 5459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276900 ave 276900 max 276900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276900 Ave neighs/atom = 138.45 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.193421372153, Press = 1.33510064307472 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -7882.041 -7882.041 -7952.4597 -7952.4597 272.5278 272.5278 23363.328 23363.328 1129.3727 1129.3727 51000 -7879.5056 -7879.5056 -7950.7773 -7950.7773 275.829 275.829 23395.913 23395.913 -581.45675 -581.45675 Loop time of 19.3119 on 1 procs for 1000 steps with 2000 atoms Performance: 4.474 ns/day, 5.364 hours/ns, 51.782 timesteps/s 34.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.927 | 18.927 | 18.927 | 0.0 | 98.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096626 | 0.096626 | 0.096626 | 0.0 | 0.50 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.27397 | 0.27397 | 0.27397 | 0.0 | 1.42 Other | | 0.01393 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5433 ave 5433 max 5433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276968 ave 276968 max 276968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276968 Ave neighs/atom = 138.484 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.20549966418, Press = 0.69883221367914 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -7879.5056 -7879.5056 -7950.7773 -7950.7773 275.829 275.829 23395.913 23395.913 -581.45675 -581.45675 52000 -7882.6641 -7882.6641 -7952.0365 -7952.0365 268.47844 268.47844 23367.964 23367.964 1004.2913 1004.2913 Loop time of 18.9881 on 1 procs for 1000 steps with 2000 atoms Performance: 4.550 ns/day, 5.274 hours/ns, 52.664 timesteps/s 33.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.465 | 18.465 | 18.465 | 0.0 | 97.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09738 | 0.09738 | 0.09738 | 0.0 | 0.51 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.3724 | 0.3724 | 0.3724 | 0.0 | 1.96 Other | | 0.05353 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5461 ave 5461 max 5461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276544 ave 276544 max 276544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276544 Ave neighs/atom = 138.272 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.20949517434, Press = 0.487082917927265 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -7882.6641 -7882.6641 -7952.0365 -7952.0365 268.47844 268.47844 23367.964 23367.964 1004.2913 1004.2913 53000 -7881.0653 -7881.0653 -7952.2661 -7952.2661 275.55419 275.55419 23365.82 23365.82 1494.2318 1494.2318 Loop time of 18.3987 on 1 procs for 1000 steps with 2000 atoms Performance: 4.696 ns/day, 5.111 hours/ns, 54.352 timesteps/s 34.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.915 | 17.915 | 17.915 | 0.0 | 97.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17716 | 0.17716 | 0.17716 | 0.0 | 0.96 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.29224 | 0.29224 | 0.29224 | 0.0 | 1.59 Other | | 0.01387 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5461 ave 5461 max 5461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276630 ave 276630 max 276630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276630 Ave neighs/atom = 138.315 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.219231685264, Press = 1.02785667380539 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -7881.0653 -7881.0653 -7952.2661 -7952.2661 275.55419 275.55419 23365.82 23365.82 1494.2318 1494.2318 54000 -7882.0777 -7882.0777 -7951.2178 -7951.2178 267.57958 267.57958 23391.874 23391.874 -291.45419 -291.45419 Loop time of 18.0325 on 1 procs for 1000 steps with 2000 atoms Performance: 4.791 ns/day, 5.009 hours/ns, 55.456 timesteps/s 35.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.45 | 17.45 | 17.45 | 0.0 | 96.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15447 | 0.15447 | 0.15447 | 0.0 | 0.86 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.3535 | 0.3535 | 0.3535 | 0.0 | 1.96 Other | | 0.07407 | | | 0.41 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5456 ave 5456 max 5456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276728 ave 276728 max 276728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276728 Ave neighs/atom = 138.364 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.237719314371, Press = 1.88897813570732 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -7882.0777 -7882.0777 -7951.2178 -7951.2178 267.57958 267.57958 23391.874 23391.874 -291.45419 -291.45419 55000 -7878.8687 -7878.8687 -7950.603 -7950.603 277.61902 277.61902 23428.332 23428.332 -2909.5468 -2909.5468 Loop time of 18.2856 on 1 procs for 1000 steps with 2000 atoms Performance: 4.725 ns/day, 5.079 hours/ns, 54.688 timesteps/s 35.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.96 | 17.96 | 17.96 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096631 | 0.096631 | 0.096631 | 0.0 | 0.53 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.21484 | 0.21484 | 0.21484 | 0.0 | 1.17 Other | | 0.01414 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5458 ave 5458 max 5458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276484 ave 276484 max 276484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276484 Ave neighs/atom = 138.242 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.292136239816, Press = 0.31301950516794 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -7878.8687 -7878.8687 -7950.603 -7950.603 277.61902 277.61902 23428.332 23428.332 -2909.5468 -2909.5468 56000 -7881.3907 -7881.3907 -7952.7797 -7952.7797 276.28278 276.28278 23398.731 23398.731 -1167.5486 -1167.5486 Loop time of 17.6082 on 1 procs for 1000 steps with 2000 atoms Performance: 4.907 ns/day, 4.891 hours/ns, 56.792 timesteps/s 36.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.238 | 17.238 | 17.238 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096461 | 0.096461 | 0.096461 | 0.0 | 0.55 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.21168 | 0.21168 | 0.21168 | 0.0 | 1.20 Other | | 0.06253 | | | 0.36 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5452 ave 5452 max 5452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276432 ave 276432 max 276432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276432 Ave neighs/atom = 138.216 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.308032550094, Press = -0.370783306214761 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -7881.3907 -7881.3907 -7952.7797 -7952.7797 276.28278 276.28278 23398.731 23398.731 -1167.5486 -1167.5486 57000 -7880.4723 -7880.4723 -7952.455 -7952.455 278.58051 278.58051 23355.413 23355.413 2020.7926 2020.7926 Loop time of 18.3288 on 1 procs for 1000 steps with 2000 atoms Performance: 4.714 ns/day, 5.091 hours/ns, 54.559 timesteps/s 35.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.998 | 17.998 | 17.998 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057455 | 0.057455 | 0.057455 | 0.0 | 0.31 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.22994 | 0.22994 | 0.22994 | 0.0 | 1.25 Other | | 0.04377 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5449 ave 5449 max 5449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276240 ave 276240 max 276240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276240 Ave neighs/atom = 138.12 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.34934866956, Press = -0.846850159861512 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -7880.4723 -7880.4723 -7952.455 -7952.455 278.58051 278.58051 23355.413 23355.413 2020.7926 2020.7926 58000 -7881.2688 -7881.2688 -7953.3461 -7953.3461 278.94662 278.94662 23342.797 23342.797 2541.5806 2541.5806 Loop time of 18.5441 on 1 procs for 1000 steps with 2000 atoms Performance: 4.659 ns/day, 5.151 hours/ns, 53.925 timesteps/s 35.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.109 | 18.109 | 18.109 | 0.0 | 97.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12747 | 0.12747 | 0.12747 | 0.0 | 0.69 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.27366 | 0.27366 | 0.27366 | 0.0 | 1.48 Other | | 0.03397 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5461 ave 5461 max 5461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276960 ave 276960 max 276960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276960 Ave neighs/atom = 138.48 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.34816852427, Press = 0.847359126589642 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -7881.2688 -7881.2688 -7953.3461 -7953.3461 278.94662 278.94662 23342.797 23342.797 2541.5806 2541.5806 59000 -7882.9603 -7882.9603 -7953.3158 -7953.3158 272.28305 272.28305 23374.214 23374.214 532.16935 532.16935 Loop time of 19.0895 on 1 procs for 1000 steps with 2000 atoms Performance: 4.526 ns/day, 5.303 hours/ns, 52.385 timesteps/s 34.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.583 | 18.583 | 18.583 | 0.0 | 97.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15762 | 0.15762 | 0.15762 | 0.0 | 0.83 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.27489 | 0.27489 | 0.27489 | 0.0 | 1.44 Other | | 0.07419 | | | 0.39 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5461 ave 5461 max 5461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276946 ave 276946 max 276946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276946 Ave neighs/atom = 138.473 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.344528603157, Press = 1.20300269042167 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -7882.9603 -7882.9603 -7953.3158 -7953.3158 272.28305 272.28305 23374.214 23374.214 532.16935 532.16935 60000 -7880.9094 -7880.9094 -7951.7743 -7951.7743 274.25421 274.25421 23389.524 23389.524 -379.13713 -379.13713 Loop time of 18.2931 on 1 procs for 1000 steps with 2000 atoms Performance: 4.723 ns/day, 5.081 hours/ns, 54.665 timesteps/s 35.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.888 | 17.888 | 17.888 | 0.0 | 97.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097953 | 0.097953 | 0.097953 | 0.0 | 0.54 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.27336 | 0.27336 | 0.27336 | 0.0 | 1.49 Other | | 0.03384 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5465 ave 5465 max 5465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276424 ave 276424 max 276424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276424 Ave neighs/atom = 138.212 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.306118081542, Press = 0.938839913061452 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -7880.9094 -7880.9094 -7951.7743 -7951.7743 274.25421 274.25421 23389.524 23389.524 -379.13713 -379.13713 61000 -7886.421 -7886.421 -7955.7777 -7955.7777 268.41778 268.41778 23401.922 23401.922 -1331.4709 -1331.4709 Loop time of 17.1647 on 1 procs for 1000 steps with 2000 atoms Performance: 5.034 ns/day, 4.768 hours/ns, 58.259 timesteps/s 37.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.783 | 16.783 | 16.783 | 0.0 | 97.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056391 | 0.056391 | 0.056391 | 0.0 | 0.33 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.25121 | 0.25121 | 0.25121 | 0.0 | 1.46 Other | | 0.07394 | | | 0.43 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5447 ave 5447 max 5447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276748 ave 276748 max 276748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276748 Ave neighs/atom = 138.374 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.276849415697, Press = 1.08264046882614 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -7886.421 -7886.421 -7955.7777 -7955.7777 268.41778 268.41778 23401.922 23401.922 -1331.4709 -1331.4709 62000 -7879.5204 -7879.5204 -7951.0357 -7951.0357 276.77147 276.77147 23433.34 23433.34 -3394.6886 -3394.6886 Loop time of 16.9971 on 1 procs for 1000 steps with 2000 atoms Performance: 5.083 ns/day, 4.721 hours/ns, 58.834 timesteps/s 37.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.622 | 16.622 | 16.622 | 0.0 | 97.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077241 | 0.077241 | 0.077241 | 0.0 | 0.45 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.24361 | 0.24361 | 0.24361 | 0.0 | 1.43 Other | | 0.05382 | | | 0.32 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5467 ave 5467 max 5467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275848 ave 275848 max 275848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275848 Ave neighs/atom = 137.924 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.255318619575, Press = 0.213615697090481 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -7879.5204 -7879.5204 -7951.0357 -7951.0357 276.77147 276.77147 23433.34 23433.34 -3394.6886 -3394.6886 63000 -7881.1937 -7881.1937 -7950.6792 -7950.6792 268.91624 268.91624 23395.199 23395.199 -623.49666 -623.49666 Loop time of 18.7844 on 1 procs for 1000 steps with 2000 atoms Performance: 4.600 ns/day, 5.218 hours/ns, 53.236 timesteps/s 35.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.275 | 18.275 | 18.275 | 0.0 | 97.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097869 | 0.097869 | 0.097869 | 0.0 | 0.52 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.337 | 0.337 | 0.337 | 0.0 | 1.79 Other | | 0.07454 | | | 0.40 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5449 ave 5449 max 5449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276250 ave 276250 max 276250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276250 Ave neighs/atom = 138.125 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.218999325263, Press = -0.779176918154079 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -7881.1937 -7881.1937 -7950.6792 -7950.6792 268.91624 268.91624 23395.199 23395.199 -623.49666 -623.49666 64000 -7879.0832 -7879.0832 -7951.2882 -7951.2882 279.44086 279.44086 23359.128 23359.128 2162.438 2162.438 Loop time of 18.1254 on 1 procs for 1000 steps with 2000 atoms Performance: 4.767 ns/day, 5.035 hours/ns, 55.171 timesteps/s 35.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.541 | 17.541 | 17.541 | 0.0 | 96.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17787 | 0.17787 | 0.17787 | 0.0 | 0.98 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.29225 | 0.29225 | 0.29225 | 0.0 | 1.61 Other | | 0.114 | | | 0.63 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5454 ave 5454 max 5454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276552 ave 276552 max 276552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276552 Ave neighs/atom = 138.276 Neighbor list builds = 0 Dangerous builds = 0 if "${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 23382.5225109607 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0