# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for # Simulator Models variable _u_distance equal 1.0 variable _u_energy equal 1.0 variable _u_mass equal 1.0 variable _u_time equal 1.0 variable _u_pressure equal 1.0 variable _u_temperature equal 1.0 # This line may be swapped out by kim-lammps-preprocessor if running against a Simulator # Model whose atom_style is not 'atomic' atom_style atomic # periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.303999908268452*${_u_distance} variable latticeconst_converted equal 3.303999908268452*1 lattice bcc ${latticeconst_converted} lattice bcc 3.30399990826845 Lattice spacing in x,y,z = 3.304 3.304 3.304 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (33.04 33.04 33.04) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000287056 secs variable mass_converted equal 180.9479*${_u_mass} variable mass_converted equal 180.9479*1 # specify which KIM Model to use pair_style adp pair_coeff * * ./SM_399364650444_000-files/b'CuTa_LJ15_2014.angdep' Ta mass 1 ${mass_converted} mass 1 180.9479 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 36067.8354598608 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 36067.8354598608/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 36067.8354598608/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 36067.8354598608/(1*1*${_u_distance}) variable V0_metal equal 36067.8354598608/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 36067.8354598608*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 36067.8354598608 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 8.15096 ghost atom cutoff = 8.15096 binsize = 4.07548, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair adp, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard Per MPI rank memory allocation (min/avg/max) = 6.35 | 6.35 | 6.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -16129.42 -16129.42 -16200 -16200 273.15 273.15 36067.835 36067.835 2090.174 2090.174 1000 -16057.409 -16057.409 -16126.746 -16126.746 268.34043 268.34043 36233.326 36233.326 983.03852 983.03852 Loop time of 20.1465 on 1 procs for 1000 steps with 2000 atoms Performance: 4.289 ns/day, 5.596 hours/ns, 49.636 timesteps/s 46.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.881 | 19.881 | 19.881 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045368 | 0.045368 | 0.045368 | 0.0 | 0.23 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.14866 | 0.14866 | 0.14866 | 0.0 | 0.74 Other | | 0.07192 | | | 0.36 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136000 ave 136000 max 136000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136000 Ave neighs/atom = 68 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.35 | 6.35 | 6.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -16057.409 -16057.409 -16126.746 -16126.746 268.34043 268.34043 36233.326 36233.326 983.03852 983.03852 2000 -16056.076 -16056.076 -16127.046 -16127.046 274.66189 274.66189 36251.311 36251.311 152.18749 152.18749 Loop time of 19.8777 on 1 procs for 1000 steps with 2000 atoms Performance: 4.347 ns/day, 5.522 hours/ns, 50.308 timesteps/s 47.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.672 | 19.672 | 19.672 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065289 | 0.065289 | 0.065289 | 0.0 | 0.33 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.129 | 0.129 | 0.129 | 0.0 | 0.65 Other | | 0.01182 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 128724 ave 128724 max 128724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128724 Ave neighs/atom = 64.362 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.35 | 6.35 | 6.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -16056.076 -16056.076 -16127.046 -16127.046 274.66189 274.66189 36251.311 36251.311 152.18749 152.18749 3000 -16058.761 -16058.761 -16126.227 -16126.227 261.1009 261.1009 36242.855 36242.855 317.063 317.063 Loop time of 19.5009 on 1 procs for 1000 steps with 2000 atoms Performance: 4.431 ns/day, 5.417 hours/ns, 51.280 timesteps/s 48.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.271 | 19.271 | 19.271 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046145 | 0.046145 | 0.046145 | 0.0 | 0.24 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.17206 | 0.17206 | 0.17206 | 0.0 | 0.88 Other | | 0.01165 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4158 ave 4158 max 4158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 128568 ave 128568 max 128568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128568 Ave neighs/atom = 64.284 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.35 | 6.35 | 6.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -16058.761 -16058.761 -16126.227 -16126.227 261.1009 261.1009 36242.855 36242.855 317.063 317.063 4000 -16055.923 -16055.923 -16125.732 -16125.732 270.16695 270.16695 36275.529 36275.529 -917.25064 -917.25064 Loop time of 23.1242 on 1 procs for 1000 steps with 2000 atoms Performance: 3.736 ns/day, 6.423 hours/ns, 43.245 timesteps/s 41.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.817 | 22.817 | 22.817 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085928 | 0.085928 | 0.085928 | 0.0 | 0.37 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.00 Modify | 0.20963 | 0.20963 | 0.20963 | 0.0 | 0.91 Other | | 0.01189 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4131 ave 4131 max 4131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 128942 ave 128942 max 128942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128942 Ave neighs/atom = 64.471 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.35 | 6.35 | 6.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -16055.923 -16055.923 -16125.732 -16125.732 270.16695 270.16695 36275.529 36275.529 -917.25064 -917.25064 5000 -16058.145 -16058.145 -16129.435 -16129.435 275.89947 275.89947 36226.493 36226.493 1170.6386 1170.6386 Loop time of 24.0447 on 1 procs for 1000 steps with 2000 atoms Performance: 3.593 ns/day, 6.679 hours/ns, 41.589 timesteps/s 39.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.746 | 23.746 | 23.746 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026392 | 0.026392 | 0.026392 | 0.0 | 0.11 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.24075 | 0.24075 | 0.24075 | 0.0 | 1.00 Other | | 0.03203 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4148 ave 4148 max 4148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 128253 ave 128253 max 128253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128253 Ave neighs/atom = 64.1265 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 276.737189292754, Press = -268.514325220272 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.35 | 6.35 | 6.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -16058.145 -16058.145 -16129.435 -16129.435 275.89947 275.89947 36226.493 36226.493 1170.6386 1170.6386 6000 -16057.793 -16057.793 -16128.098 -16128.098 272.0892 272.0892 36277.582 36277.582 -1384.7406 -1384.7406 Loop time of 24.3385 on 1 procs for 1000 steps with 2000 atoms Performance: 3.550 ns/day, 6.761 hours/ns, 41.087 timesteps/s 39.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.047 | 24.047 | 24.047 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025983 | 0.025983 | 0.025983 | 0.0 | 0.11 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.23339 | 0.23339 | 0.23339 | 0.0 | 0.96 Other | | 0.03174 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4138 ave 4138 max 4138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 128944 ave 128944 max 128944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128944 Ave neighs/atom = 64.472 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.857686273445, Press = -8.44726886408959 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.35 | 6.35 | 6.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -16057.793 -16057.793 -16128.098 -16128.098 272.0892 272.0892 36277.582 36277.582 -1384.7406 -1384.7406 7000 -16057.515 -16057.515 -16130.756 -16130.756 283.44943 283.44943 36286.531 36286.531 -1996.5674 -1996.5674 Loop time of 23.4424 on 1 procs for 1000 steps with 2000 atoms Performance: 3.686 ns/day, 6.512 hours/ns, 42.658 timesteps/s 40.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.071 | 23.071 | 23.071 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10591 | 0.10591 | 0.10591 | 0.0 | 0.45 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.25383 | 0.25383 | 0.25383 | 0.0 | 1.08 Other | | 0.01174 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 128532 ave 128532 max 128532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128532 Ave neighs/atom = 64.266 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 274.017851199841, Press = -25.2083491836218 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.35 | 6.35 | 6.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -16057.515 -16057.515 -16130.756 -16130.756 283.44943 283.44943 36286.531 36286.531 -1996.5674 -1996.5674 8000 -16058.393 -16058.393 -16129.556 -16129.556 275.40669 275.40669 36260.047 36260.047 -632.72443 -632.72443 Loop time of 23.1802 on 1 procs for 1000 steps with 2000 atoms Performance: 3.727 ns/day, 6.439 hours/ns, 43.140 timesteps/s 41.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.819 | 22.819 | 22.819 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085887 | 0.085887 | 0.085887 | 0.0 | 0.37 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.2435 | 0.2435 | 0.2435 | 0.0 | 1.05 Other | | 0.03164 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4145 ave 4145 max 4145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 128350 ave 128350 max 128350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128350 Ave neighs/atom = 64.175 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.638626915165, Press = -12.6184720478867 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.35 | 6.35 | 6.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -16058.393 -16058.393 -16129.556 -16129.556 275.40669 275.40669 36260.047 36260.047 -632.72443 -632.72443 9000 -16057.33 -16057.33 -16125.97 -16125.97 265.64306 265.64306 36273.144 36273.144 -1064.1458 -1064.1458 Loop time of 22.6987 on 1 procs for 1000 steps with 2000 atoms Performance: 3.806 ns/day, 6.305 hours/ns, 44.055 timesteps/s 42.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.398 | 22.398 | 22.398 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045933 | 0.045933 | 0.045933 | 0.0 | 0.20 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.22317 | 0.22317 | 0.22317 | 0.0 | 0.98 Other | | 0.03189 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4158 ave 4158 max 4158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 128646 ave 128646 max 128646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128646 Ave neighs/atom = 64.323 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.410156776398, Press = -1.81782142699979 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.35 | 6.35 | 6.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -16057.33 -16057.33 -16125.97 -16125.97 265.64306 265.64306 36273.144 36273.144 -1064.1458 -1064.1458 10000 -16058.072 -16058.072 -16125.082 -16125.082 259.3356 259.3356 36265.669 36265.669 -542.63256 -542.63256 Loop time of 22.9377 on 1 procs for 1000 steps with 2000 atoms Performance: 3.767 ns/day, 6.372 hours/ns, 43.596 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.559 | 22.559 | 22.559 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055996 | 0.055996 | 0.055996 | 0.0 | 0.24 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.29077 | 0.29077 | 0.29077 | 0.0 | 1.27 Other | | 0.03217 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4146 ave 4146 max 4146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 128579 ave 128579 max 128579 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128579 Ave neighs/atom = 64.2895 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.597687068897, Press = -3.74079211396228 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.35 | 6.35 | 6.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -16058.072 -16058.072 -16125.082 -16125.082 259.3356 259.3356 36265.669 36265.669 -542.63256 -542.63256 11000 -16058.778 -16058.778 -16129.425 -16129.425 273.4128 273.4128 36294.422 36294.422 -2391.5459 -2391.5459 Loop time of 22.2162 on 1 procs for 1000 steps with 2000 atoms Performance: 3.889 ns/day, 6.171 hours/ns, 45.012 timesteps/s 42.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.925 | 21.925 | 21.925 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045757 | 0.045757 | 0.045757 | 0.0 | 0.21 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.21349 | 0.21349 | 0.21349 | 0.0 | 0.96 Other | | 0.03179 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4167 ave 4167 max 4167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 128490 ave 128490 max 128490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128490 Ave neighs/atom = 64.245 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.656962442913, Press = -1.69334495685593 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.35 | 6.35 | 6.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -16058.778 -16058.778 -16129.425 -16129.425 273.4128 273.4128 36294.422 36294.422 -2391.5459 -2391.5459 12000 -16055.631 -16055.631 -16127.788 -16127.788 279.25741 279.25741 36220.556 36220.556 1695.5688 1695.5688 Loop time of 22.723 on 1 procs for 1000 steps with 2000 atoms Performance: 3.802 ns/day, 6.312 hours/ns, 44.008 timesteps/s 41.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.452 | 22.452 | 22.452 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085735 | 0.085735 | 0.085735 | 0.0 | 0.38 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.15389 | 0.15389 | 0.15389 | 0.0 | 0.68 Other | | 0.03183 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4145 ave 4145 max 4145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 128403 ave 128403 max 128403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128403 Ave neighs/atom = 64.2015 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.51776086834, Press = -9.14298213330504 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.35 | 6.35 | 6.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -16055.631 -16055.631 -16127.788 -16127.788 279.25741 279.25741 36220.556 36220.556 1695.5688 1695.5688 13000 -16053.044 -16053.044 -16124.751 -16124.751 277.51498 277.51498 36222.726 36222.726 1838.6798 1838.6798 Loop time of 23.1259 on 1 procs for 1000 steps with 2000 atoms Performance: 3.736 ns/day, 6.424 hours/ns, 43.242 timesteps/s 41.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.845 | 22.845 | 22.845 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065543 | 0.065543 | 0.065543 | 0.0 | 0.28 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.18273 | 0.18273 | 0.18273 | 0.0 | 0.79 Other | | 0.03208 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4150 ave 4150 max 4150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 128831 ave 128831 max 128831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128831 Ave neighs/atom = 64.4155 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.885618743737, Press = 0.755487784034072 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.35 | 6.35 | 6.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -16053.044 -16053.044 -16124.751 -16124.751 277.51498 277.51498 36222.726 36222.726 1838.6798 1838.6798 14000 -16056.136 -16056.136 -16130.44 -16130.44 287.56283 287.56283 36244.263 36244.263 178.80401 178.80401 Loop time of 26.7808 on 1 procs for 1000 steps with 2000 atoms Performance: 3.226 ns/day, 7.439 hours/ns, 37.340 timesteps/s 35.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.431 | 26.431 | 26.431 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045049 | 0.045049 | 0.045049 | 0.0 | 0.17 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.29333 | 0.29333 | 0.29333 | 0.0 | 1.10 Other | | 0.01176 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4159 ave 4159 max 4159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 128764 ave 128764 max 128764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128764 Ave neighs/atom = 64.382 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 274.024195350093, Press = 0.841037841344371 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.35 | 6.35 | 6.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -16056.136 -16056.136 -16130.44 -16130.44 287.56283 287.56283 36244.263 36244.263 178.80401 178.80401 15000 -16056.682 -16056.682 -16126.983 -16126.983 272.07455 272.07455 36284.758 36284.758 -1663.307 -1663.307 Loop time of 27.0452 on 1 procs for 1000 steps with 2000 atoms Performance: 3.195 ns/day, 7.513 hours/ns, 36.975 timesteps/s 34.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.675 | 26.675 | 26.675 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02525 | 0.02525 | 0.02525 | 0.0 | 0.09 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.27319 | 0.27319 | 0.27319 | 0.0 | 1.01 Other | | 0.0716 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4155 ave 4155 max 4155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 128808 ave 128808 max 128808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128808 Ave neighs/atom = 64.404 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 274.009689234734, Press = -2.81730486911178 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.35 | 6.35 | 6.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -16056.682 -16056.682 -16126.983 -16126.983 272.07455 272.07455 36284.758 36284.758 -1663.307 -1663.307 16000 -16058.749 -16058.749 -16129.384 -16129.384 273.3645 273.3645 36223.837 36223.837 1207.8727 1207.8727 Loop time of 26.6228 on 1 procs for 1000 steps with 2000 atoms Performance: 3.245 ns/day, 7.395 hours/ns, 37.562 timesteps/s 35.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.234 | 26.234 | 26.234 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08585 | 0.08585 | 0.08585 | 0.0 | 0.32 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.27082 | 0.27082 | 0.27082 | 0.0 | 1.02 Other | | 0.03184 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4143 ave 4143 max 4143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 128415 ave 128415 max 128415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128415 Ave neighs/atom = 64.2075 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.986086551115, Press = -6.01247431658228 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.35 | 6.35 | 6.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -16058.749 -16058.749 -16129.384 -16129.384 273.3645 273.3645 36223.837 36223.837 1207.8727 1207.8727 17000 -16057.336 -16057.336 -16126.648 -16126.648 268.2456 268.2456 36223.56 36223.56 1448.5796 1448.5796 Loop time of 28.1493 on 1 procs for 1000 steps with 2000 atoms Performance: 3.069 ns/day, 7.819 hours/ns, 35.525 timesteps/s 33.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.901 | 27.901 | 27.901 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045847 | 0.045847 | 0.045847 | 0.0 | 0.16 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.19117 | 0.19117 | 0.19117 | 0.0 | 0.68 Other | | 0.01153 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4152 ave 4152 max 4152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 128925 ave 128925 max 128925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128925 Ave neighs/atom = 64.4625 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.913057287641, Press = -1.19966595412532 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.35 | 6.35 | 6.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -16057.336 -16057.336 -16126.648 -16126.648 268.2456 268.2456 36223.56 36223.56 1448.5796 1448.5796 18000 -16054.909 -16054.909 -16126.346 -16126.346 276.47002 276.47002 36272.565 36272.565 -941.81893 -941.81893 Loop time of 30.176 on 1 procs for 1000 steps with 2000 atoms Performance: 2.863 ns/day, 8.382 hours/ns, 33.139 timesteps/s 32.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.793 | 29.793 | 29.793 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11828 | 0.11828 | 0.11828 | 0.0 | 0.39 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.18273 | 0.18273 | 0.18273 | 0.0 | 0.61 Other | | 0.08174 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4149 ave 4149 max 4149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 128807 ave 128807 max 128807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128807 Ave neighs/atom = 64.4035 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.986702946418, Press = -1.7516409232348 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.35 | 6.35 | 6.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -16054.909 -16054.909 -16126.346 -16126.346 276.47002 276.47002 36272.565 36272.565 -941.81893 -941.81893 19000 -16058.289 -16058.289 -16129.618 -16129.618 276.04786 276.04786 36227.153 36227.153 1105.3652 1105.3652 Loop time of 29.8005 on 1 procs for 1000 steps with 2000 atoms Performance: 2.899 ns/day, 8.278 hours/ns, 33.557 timesteps/s 32.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.583 | 29.583 | 29.583 | 0.0 | 99.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045514 | 0.045514 | 0.045514 | 0.0 | 0.15 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.16048 | 0.16048 | 0.16048 | 0.0 | 0.54 Other | | 0.0113 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4130 ave 4130 max 4130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 128510 ave 128510 max 128510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128510 Ave neighs/atom = 64.255 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.993791025553, Press = -4.08235052276546 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.35 | 6.35 | 6.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -16058.289 -16058.289 -16129.618 -16129.618 276.04786 276.04786 36227.153 36227.153 1105.3652 1105.3652 20000 -16057.383 -16057.383 -16128.408 -16128.408 274.87194 274.87194 36235.732 36235.732 793.49992 793.49992 Loop time of 30.2754 on 1 procs for 1000 steps with 2000 atoms Performance: 2.854 ns/day, 8.410 hours/ns, 33.030 timesteps/s 31.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.728 | 29.728 | 29.728 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13609 | 0.13609 | 0.13609 | 0.0 | 0.45 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.33972 | 0.33972 | 0.33972 | 0.0 | 1.12 Other | | 0.07172 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 128838 ave 128838 max 128838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128838 Ave neighs/atom = 64.419 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.839148444909, Press = -2.15605651371245 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.35 | 6.35 | 6.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -16057.383 -16057.383 -16128.408 -16128.408 274.87194 274.87194 36235.732 36235.732 793.49992 793.49992 21000 -16054.54 -16054.54 -16127.997 -16127.997 284.28761 284.28761 36269.196 36269.196 -861.81001 -861.81001 Loop time of 29.6666 on 1 procs for 1000 steps with 2000 atoms Performance: 2.912 ns/day, 8.241 hours/ns, 33.708 timesteps/s 32.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.111 | 29.111 | 29.111 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1225 | 0.1225 | 0.1225 | 0.0 | 0.41 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.37106 | 0.37106 | 0.37106 | 0.0 | 1.25 Other | | 0.06166 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4133 ave 4133 max 4133 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 128693 ave 128693 max 128693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128693 Ave neighs/atom = 64.3465 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.80624984745, Press = -0.83580362429335 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.35 | 6.35 | 6.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -16054.54 -16054.54 -16127.997 -16127.997 284.28761 284.28761 36269.196 36269.196 -861.81001 -861.81001 22000 -16060.724 -16060.724 -16127.868 -16127.868 259.85528 259.85528 36278.188 36278.188 -1464.3545 -1464.3545 Loop time of 26.0122 on 1 procs for 1000 steps with 2000 atoms Performance: 3.322 ns/day, 7.226 hours/ns, 38.444 timesteps/s 36.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.607 | 25.607 | 25.607 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086162 | 0.086162 | 0.086162 | 0.0 | 0.33 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.26766 | 0.26766 | 0.26766 | 0.0 | 1.03 Other | | 0.05155 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 128595 ave 128595 max 128595 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128595 Ave neighs/atom = 64.2975 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.738556964871, Press = -1.03903224664809 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.35 | 6.35 | 6.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -16060.724 -16060.724 -16127.868 -16127.868 259.85528 259.85528 36278.188 36278.188 -1464.3545 -1464.3545 23000 -16057.492 -16057.492 -16128.819 -16128.819 276.04099 276.04099 36241.842 36241.842 434.71864 434.71864 Loop time of 27.3102 on 1 procs for 1000 steps with 2000 atoms Performance: 3.164 ns/day, 7.586 hours/ns, 36.616 timesteps/s 35.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.903 | 26.903 | 26.903 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065543 | 0.065543 | 0.065543 | 0.0 | 0.24 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.33023 | 0.33023 | 0.33023 | 0.0 | 1.21 Other | | 0.0116 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4146 ave 4146 max 4146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 128431 ave 128431 max 128431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128431 Ave neighs/atom = 64.2155 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.582553161997, Press = -2.20773064425271 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.35 | 6.35 | 6.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -16057.492 -16057.492 -16128.819 -16128.819 276.04099 276.04099 36241.842 36241.842 434.71864 434.71864 24000 -16057.749 -16057.749 -16129.067 -16129.067 276.00905 276.00905 36220.521 36220.521 1445.1083 1445.1083 Loop time of 27.7141 on 1 procs for 1000 steps with 2000 atoms Performance: 3.118 ns/day, 7.698 hours/ns, 36.083 timesteps/s 34.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.448 | 27.448 | 27.448 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025278 | 0.025278 | 0.025278 | 0.0 | 0.09 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.20972 | 0.20972 | 0.20972 | 0.0 | 0.76 Other | | 0.03143 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4145 ave 4145 max 4145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 128895 ave 128895 max 128895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128895 Ave neighs/atom = 64.4475 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.582723203852, Press = 0.220456110415367 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.35 | 6.35 | 6.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -16057.749 -16057.749 -16129.067 -16129.067 276.00905 276.00905 36220.521 36220.521 1445.1083 1445.1083 25000 -16054.204 -16054.204 -16125.251 -16125.251 274.95811 274.95811 36316.921 36316.921 -3057.749 -3057.749 Loop time of 24.314 on 1 procs for 1000 steps with 2000 atoms Performance: 3.554 ns/day, 6.754 hours/ns, 41.129 timesteps/s 38.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.048 | 24.048 | 24.048 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04532 | 0.04532 | 0.04532 | 0.0 | 0.19 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.2095 | 0.2095 | 0.2095 | 0.0 | 0.86 Other | | 0.01138 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4138 ave 4138 max 4138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 129040 ave 129040 max 129040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 129040 Ave neighs/atom = 64.52 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.637212416036, Press = 1.54730988868517 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.35 | 6.35 | 6.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -16054.204 -16054.204 -16125.251 -16125.251 274.95811 274.95811 36316.921 36316.921 -3057.749 -3057.749 26000 -16057.552 -16057.552 -16129.074 -16129.074 276.79727 276.79727 36272.156 36272.156 -1171.7711 -1171.7711 Loop time of 23.8322 on 1 procs for 1000 steps with 2000 atoms Performance: 3.625 ns/day, 6.620 hours/ns, 41.960 timesteps/s 39.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.436 | 23.436 | 23.436 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04504 | 0.04504 | 0.04504 | 0.0 | 0.19 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.32021 | 0.32021 | 0.32021 | 0.0 | 1.34 Other | | 0.03135 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4146 ave 4146 max 4146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 128056 ave 128056 max 128056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128056 Ave neighs/atom = 64.028 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.703599351739, Press = -2.28969692395649 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.35 | 6.35 | 6.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -16057.552 -16057.552 -16129.074 -16129.074 276.79727 276.79727 36272.156 36272.156 -1171.7711 -1171.7711 27000 -16055.449 -16055.449 -16127.012 -16127.012 276.95689 276.95689 36254.035 36254.035 -2.0750784 -2.0750784 Loop time of 23.9305 on 1 procs for 1000 steps with 2000 atoms Performance: 3.610 ns/day, 6.647 hours/ns, 41.788 timesteps/s 39.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.542 | 23.542 | 23.542 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085345 | 0.085345 | 0.085345 | 0.0 | 0.36 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.2715 | 0.2715 | 0.2715 | 0.0 | 1.13 Other | | 0.03149 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4144 ave 4144 max 4144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 128587 ave 128587 max 128587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128587 Ave neighs/atom = 64.2935 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.640812582188, Press = -1.55318667486428 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.35 | 6.35 | 6.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -16055.449 -16055.449 -16127.012 -16127.012 276.95689 276.95689 36254.035 36254.035 -2.0750784 -2.0750784 28000 -16060.534 -16060.534 -16130.276 -16130.276 269.90965 269.90965 36243.128 36243.128 139.54287 139.54287 Loop time of 22.5924 on 1 procs for 1000 steps with 2000 atoms Performance: 3.824 ns/day, 6.276 hours/ns, 44.263 timesteps/s 41.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.184 | 22.184 | 22.184 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064923 | 0.064923 | 0.064923 | 0.0 | 0.29 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.31162 | 0.31162 | 0.31162 | 0.0 | 1.38 Other | | 0.03152 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4163 ave 4163 max 4163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 128677 ave 128677 max 128677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128677 Ave neighs/atom = 64.3385 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.632405493971, Press = -0.795818089967472 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.35 | 6.35 | 6.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -16060.534 -16060.534 -16130.276 -16130.276 269.90965 269.90965 36243.128 36243.128 139.54287 139.54287 29000 -16058.194 -16058.194 -16127.83 -16127.83 269.49818 269.49818 36252.511 36252.511 -26.059256 -26.059256 Loop time of 21.4193 on 1 procs for 1000 steps with 2000 atoms Performance: 4.034 ns/day, 5.950 hours/ns, 46.687 timesteps/s 43.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.191 | 21.191 | 21.191 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054928 | 0.054928 | 0.054928 | 0.0 | 0.26 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.16172 | 0.16172 | 0.16172 | 0.0 | 0.76 Other | | 0.01148 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4157 ave 4157 max 4157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 128754 ave 128754 max 128754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128754 Ave neighs/atom = 64.377 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.507090163886, Press = -0.21795645738468 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.35 | 6.35 | 6.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -16058.194 -16058.194 -16127.83 -16127.83 269.49818 269.49818 36252.511 36252.511 -26.059256 -26.059256 30000 -16055.073 -16055.073 -16129.049 -16129.049 286.29755 286.29755 36244.149 36244.149 333.43101 333.43101 Loop time of 24.0704 on 1 procs for 1000 steps with 2000 atoms Performance: 3.589 ns/day, 6.686 hours/ns, 41.545 timesteps/s 38.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.792 | 23.792 | 23.792 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065185 | 0.065185 | 0.065185 | 0.0 | 0.27 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.20178 | 0.20178 | 0.20178 | 0.0 | 0.84 Other | | 0.01147 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4154 ave 4154 max 4154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 128501 ave 128501 max 128501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128501 Ave neighs/atom = 64.2505 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.456875444125, Press = 1.04386673870968 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.35 | 6.35 | 6.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -16055.073 -16055.073 -16129.049 -16129.049 286.29755 286.29755 36244.149 36244.149 333.43101 333.43101 31000 -16060.304 -16060.304 -16128.64 -16128.64 264.46616 264.46616 36317.502 36317.502 -3501.311 -3501.311 Loop time of 25.8061 on 1 procs for 1000 steps with 2000 atoms Performance: 3.348 ns/day, 7.168 hours/ns, 38.750 timesteps/s 36.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.538 | 25.538 | 25.538 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065188 | 0.065188 | 0.065188 | 0.0 | 0.25 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.19139 | 0.19139 | 0.19139 | 0.0 | 0.74 Other | | 0.01139 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4134 ave 4134 max 4134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 128918 ave 128918 max 128918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128918 Ave neighs/atom = 64.459 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.444120700746, Press = -1.18781549601413 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.35 | 6.35 | 6.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -16060.304 -16060.304 -16128.64 -16128.64 264.46616 264.46616 36317.502 36317.502 -3501.311 -3501.311 32000 -16058.614 -16058.614 -16129.994 -16129.994 276.24662 276.24662 36244.17 36244.17 111.30659 111.30659 Loop time of 26.5458 on 1 procs for 1000 steps with 2000 atoms Performance: 3.255 ns/day, 7.374 hours/ns, 37.671 timesteps/s 35.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.132 | 26.132 | 26.132 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065663 | 0.065663 | 0.065663 | 0.0 | 0.25 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.29672 | 0.29672 | 0.29672 | 0.0 | 1.12 Other | | 0.05154 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4132 ave 4132 max 4132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 128194 ave 128194 max 128194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128194 Ave neighs/atom = 64.097 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.381166522991, Press = -1.87590007590233 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.35 | 6.35 | 6.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -16058.614 -16058.614 -16129.994 -16129.994 276.24662 276.24662 36244.17 36244.17 111.30659 111.30659 33000 -16055.542 -16055.542 -16127.393 -16127.393 278.07432 278.07432 36240.037 36240.037 652.63863 652.63863 Loop time of 25.6318 on 1 procs for 1000 steps with 2000 atoms Performance: 3.371 ns/day, 7.120 hours/ns, 39.014 timesteps/s 36.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.262 | 25.262 | 25.262 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06537 | 0.06537 | 0.06537 | 0.0 | 0.26 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.29261 | 0.29261 | 0.29261 | 0.0 | 1.14 Other | | 0.01168 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4144 ave 4144 max 4144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 128804 ave 128804 max 128804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128804 Ave neighs/atom = 64.402 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.379923644712, Press = -0.871916795936109 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.35 | 6.35 | 6.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -16055.542 -16055.542 -16127.393 -16127.393 278.07432 278.07432 36240.037 36240.037 652.63863 652.63863 34000 -16059.667 -16059.667 -16128.764 -16128.764 267.41004 267.41004 36242.014 36242.014 323.31846 323.31846 Loop time of 25.3863 on 1 procs for 1000 steps with 2000 atoms Performance: 3.403 ns/day, 7.052 hours/ns, 39.391 timesteps/s 37.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.027 | 25.027 | 25.027 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025101 | 0.025101 | 0.025101 | 0.0 | 0.10 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.3221 | 0.3221 | 0.3221 | 0.0 | 1.27 Other | | 0.01158 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4134 ave 4134 max 4134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 128817 ave 128817 max 128817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128817 Ave neighs/atom = 64.4085 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.413272219723, Press = 0.205491319829625 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.35 | 6.35 | 6.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -16059.667 -16059.667 -16128.764 -16128.764 267.41004 267.41004 36242.014 36242.014 323.31846 323.31846 35000 -16054.998 -16054.998 -16126.814 -16126.814 277.93378 277.93378 36284.142 36284.142 -1619.9687 -1619.9687 Loop time of 24.2514 on 1 procs for 1000 steps with 2000 atoms Performance: 3.563 ns/day, 6.736 hours/ns, 41.235 timesteps/s 38.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.015 | 24.015 | 24.015 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06526 | 0.06526 | 0.06526 | 0.0 | 0.27 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.15972 | 0.15972 | 0.15972 | 0.0 | 0.66 Other | | 0.01145 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4152 ave 4152 max 4152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 128696 ave 128696 max 128696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128696 Ave neighs/atom = 64.348 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.455830351157, Press = 0.414621805402221 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.35 | 6.35 | 6.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -16054.998 -16054.998 -16126.814 -16126.814 277.93378 277.93378 36284.142 36284.142 -1619.9687 -1619.9687 36000 -16058.224 -16058.224 -16127.021 -16127.021 266.25321 266.25321 36308.036 36308.036 -2908.6819 -2908.6819 Loop time of 24.5098 on 1 procs for 1000 steps with 2000 atoms Performance: 3.525 ns/day, 6.808 hours/ns, 40.800 timesteps/s 37.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.221 | 24.221 | 24.221 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085266 | 0.085266 | 0.085266 | 0.0 | 0.35 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.192 | 0.192 | 0.192 | 0.0 | 0.78 Other | | 0.01136 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4141 ave 4141 max 4141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 128437 ave 128437 max 128437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128437 Ave neighs/atom = 64.2185 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.466356993385, Press = -1.95817023536819 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.35 | 6.35 | 6.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -16058.224 -16058.224 -16127.021 -16127.021 266.25321 266.25321 36308.036 36308.036 -2908.6819 -2908.6819 37000 -16059.288 -16059.288 -16128.278 -16128.278 266.99699 266.99699 36226.072 36226.072 1234.565 1234.565 Loop time of 23.5669 on 1 procs for 1000 steps with 2000 atoms Performance: 3.666 ns/day, 6.546 hours/ns, 42.432 timesteps/s 39.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.123 | 23.123 | 23.123 | 0.0 | 98.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089573 | 0.089573 | 0.089573 | 0.0 | 0.38 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.3429 | 0.3429 | 0.3429 | 0.0 | 1.45 Other | | 0.01156 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4140 ave 4140 max 4140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 128285 ave 128285 max 128285 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128285 Ave neighs/atom = 64.1425 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.41823663499, Press = -1.72721464049904 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.35 | 6.35 | 6.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -16059.288 -16059.288 -16128.278 -16128.278 266.99699 266.99699 36226.072 36226.072 1234.565 1234.565 38000 -16055.644 -16055.644 -16128.548 -16128.548 282.14776 282.14776 36224.525 36224.525 1332.4507 1332.4507 Loop time of 23.1135 on 1 procs for 1000 steps with 2000 atoms Performance: 3.738 ns/day, 6.420 hours/ns, 43.265 timesteps/s 40.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.773 | 22.773 | 22.773 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08492 | 0.08492 | 0.08492 | 0.0 | 0.37 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 0.22389 | 0.22389 | 0.22389 | 0.0 | 0.97 Other | | 0.03139 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4145 ave 4145 max 4145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 128836 ave 128836 max 128836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128836 Ave neighs/atom = 64.418 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.393525697154, Press = -0.296285378997538 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.35 | 6.35 | 6.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -16055.644 -16055.644 -16128.548 -16128.548 282.14776 282.14776 36224.525 36224.525 1332.4507 1332.4507 39000 -16059.334 -16059.334 -16127.898 -16127.898 265.35041 265.35041 36263.162 36263.162 -691.94265 -691.94265 Loop time of 24.3749 on 1 procs for 1000 steps with 2000 atoms Performance: 3.545 ns/day, 6.771 hours/ns, 41.026 timesteps/s 38.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.025 | 24.025 | 24.025 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10561 | 0.10561 | 0.10561 | 0.0 | 0.43 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.20275 | 0.20275 | 0.20275 | 0.0 | 0.83 Other | | 0.04163 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4150 ave 4150 max 4150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 128999 ave 128999 max 128999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128999 Ave neighs/atom = 64.4995 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.338148743483, Press = -0.369703569168629 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.35 | 6.35 | 6.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -16059.334 -16059.334 -16127.898 -16127.898 265.35041 265.35041 36263.162 36263.162 -691.94265 -691.94265 40000 -16054.932 -16054.932 -16125.827 -16125.827 274.36912 274.36912 36273.031 36273.031 -921.15761 -921.15761 Loop time of 22.6147 on 1 procs for 1000 steps with 2000 atoms Performance: 3.821 ns/day, 6.282 hours/ns, 44.219 timesteps/s 41.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.413 | 22.413 | 22.413 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025336 | 0.025336 | 0.025336 | 0.0 | 0.11 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.16482 | 0.16482 | 0.16482 | 0.0 | 0.73 Other | | 0.01137 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4138 ave 4138 max 4138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 128666 ave 128666 max 128666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128666 Ave neighs/atom = 64.333 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.347277576194, Press = -0.984525947083389 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.35 | 6.35 | 6.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -16054.932 -16054.932 -16125.827 -16125.827 274.36912 274.36912 36273.031 36273.031 -921.15761 -921.15761 41000 -16058.406 -16058.406 -16128.808 -16128.808 272.46508 272.46508 36235.718 36235.718 638.23724 638.23724 Loop time of 22.8848 on 1 procs for 1000 steps with 2000 atoms Performance: 3.775 ns/day, 6.357 hours/ns, 43.697 timesteps/s 41.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.577 | 22.577 | 22.577 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054764 | 0.054764 | 0.054764 | 0.0 | 0.24 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.22155 | 0.22155 | 0.22155 | 0.0 | 0.97 Other | | 0.03144 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4156 ave 4156 max 4156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 128414 ave 128414 max 128414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128414 Ave neighs/atom = 64.207 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.391481410597, Press = -1.93826106351951 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.35 | 6.35 | 6.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -16058.406 -16058.406 -16128.808 -16128.808 272.46508 272.46508 36235.718 36235.718 638.23724 638.23724 42000 -16056.079 -16056.079 -16128.416 -16128.416 279.95043 279.95043 36207.411 36207.411 2224.8818 2224.8818 Loop time of 23.8602 on 1 procs for 1000 steps with 2000 atoms Performance: 3.621 ns/day, 6.628 hours/ns, 41.911 timesteps/s 39.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.531 | 23.531 | 23.531 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065204 | 0.065204 | 0.065204 | 0.0 | 0.27 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.21155 | 0.21155 | 0.21155 | 0.0 | 0.89 Other | | 0.05209 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4132 ave 4132 max 4132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 128870 ave 128870 max 128870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128870 Ave neighs/atom = 64.435 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.40940211663, Press = 0.144210471379366 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.35 | 6.35 | 6.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -16056.079 -16056.079 -16128.416 -16128.416 279.95043 279.95043 36207.411 36207.411 2224.8818 2224.8818 43000 -16056.077 -16056.077 -16127.934 -16127.934 278.09633 278.09633 36270.985 36270.985 -963.2006 -963.2006 Loop time of 23.3241 on 1 procs for 1000 steps with 2000 atoms Performance: 3.704 ns/day, 6.479 hours/ns, 42.874 timesteps/s 40.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.915 | 22.915 | 22.915 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08459 | 0.08459 | 0.08459 | 0.0 | 0.36 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.29309 | 0.29309 | 0.29309 | 0.0 | 1.26 Other | | 0.03139 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4140 ave 4140 max 4140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 128931 ave 128931 max 128931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128931 Ave neighs/atom = 64.4655 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.468810918662, Press = 0.255550248715571 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.35 | 6.35 | 6.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -16056.077 -16056.077 -16127.934 -16127.934 278.09633 278.09633 36270.985 36270.985 -963.2006 -963.2006 44000 -16057.253 -16057.253 -16128.37 -16128.37 275.22989 275.22989 36285.282 36285.282 -1758.3838 -1758.3838 Loop time of 22.619 on 1 procs for 1000 steps with 2000 atoms Performance: 3.820 ns/day, 6.283 hours/ns, 44.211 timesteps/s 41.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.411 | 22.411 | 22.411 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045007 | 0.045007 | 0.045007 | 0.0 | 0.20 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.15209 | 0.15209 | 0.15209 | 0.0 | 0.67 Other | | 0.01134 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4155 ave 4155 max 4155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 128466 ave 128466 max 128466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128466 Ave neighs/atom = 64.233 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.417243833512, Press = -0.498726797147002 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.35 | 6.35 | 6.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -16057.253 -16057.253 -16128.37 -16128.37 275.22989 275.22989 36285.282 36285.282 -1758.3838 -1758.3838 45000 -16057.294 -16057.294 -16128.255 -16128.255 274.62742 274.62742 36259.332 36259.332 -467.07456 -467.07456 Loop time of 25.0957 on 1 procs for 1000 steps with 2000 atoms Performance: 3.443 ns/day, 6.971 hours/ns, 39.847 timesteps/s 37.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.866 | 24.866 | 24.866 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065143 | 0.065143 | 0.065143 | 0.0 | 0.26 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.15282 | 0.15282 | 0.15282 | 0.0 | 0.61 Other | | 0.01142 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4147 ave 4147 max 4147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 128392 ave 128392 max 128392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128392 Ave neighs/atom = 64.196 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.357041478874, Press = -1.2441541413452 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.35 | 6.35 | 6.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -16057.294 -16057.294 -16128.255 -16128.255 274.62742 274.62742 36259.332 36259.332 -467.07456 -467.07456 46000 -16060.142 -16060.142 -16128.182 -16128.182 263.32456 263.32456 36181.668 36181.668 3514.4094 3514.4094 Loop time of 23.6414 on 1 procs for 1000 steps with 2000 atoms Performance: 3.655 ns/day, 6.567 hours/ns, 42.299 timesteps/s 39.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.372 | 23.372 | 23.372 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045201 | 0.045201 | 0.045201 | 0.0 | 0.19 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.19225 | 0.19225 | 0.19225 | 0.0 | 0.81 Other | | 0.03146 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4151 ave 4151 max 4151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 128589 ave 128589 max 128589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128589 Ave neighs/atom = 64.2945 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.340334612676, Press = -0.208210116815754 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.35 | 6.35 | 6.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -16060.142 -16060.142 -16128.182 -16128.182 263.32456 263.32456 36181.668 36181.668 3514.4094 3514.4094 47000 -16060.102 -16060.102 -16128.548 -16128.548 264.89165 264.89165 36229.768 36229.768 912.9111 912.9111 Loop time of 24.1963 on 1 procs for 1000 steps with 2000 atoms Performance: 3.571 ns/day, 6.721 hours/ns, 41.329 timesteps/s 38.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.828 | 23.828 | 23.828 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044918 | 0.044918 | 0.044918 | 0.0 | 0.19 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.27184 | 0.27184 | 0.27184 | 0.0 | 1.12 Other | | 0.05151 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 129183 ave 129183 max 129183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 129183 Ave neighs/atom = 64.5915 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.313654055033, Press = 0.664269015165885 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.35 | 6.35 | 6.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -16060.102 -16060.102 -16128.548 -16128.548 264.89165 264.89165 36229.768 36229.768 912.9111 912.9111 48000 -16058.038 -16058.038 -16128.292 -16128.292 271.89047 271.89047 36267.578 36267.578 -904.27751 -904.27751 Loop time of 23.3548 on 1 procs for 1000 steps with 2000 atoms Performance: 3.699 ns/day, 6.487 hours/ns, 42.818 timesteps/s 40.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.067 | 23.067 | 23.067 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044866 | 0.044866 | 0.044866 | 0.0 | 0.19 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.2119 | 0.2119 | 0.2119 | 0.0 | 0.91 Other | | 0.03139 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 128905 ave 128905 max 128905 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128905 Ave neighs/atom = 64.4525 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.33285597181, Press = -0.35858833802947 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.35 | 6.35 | 6.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -16058.038 -16058.038 -16128.292 -16128.292 271.89047 271.89047 36267.578 36267.578 -904.27751 -904.27751 49000 -16058.339 -16058.339 -16129.486 -16129.486 275.34656 275.34656 36249.715 36249.715 -88.425597 -88.425597 Loop time of 23.645 on 1 procs for 1000 steps with 2000 atoms Performance: 3.654 ns/day, 6.568 hours/ns, 42.292 timesteps/s 39.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.317 | 23.317 | 23.317 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044953 | 0.044953 | 0.044953 | 0.0 | 0.19 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.23161 | 0.23161 | 0.23161 | 0.0 | 0.98 Other | | 0.05148 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4151 ave 4151 max 4151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 128575 ave 128575 max 128575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128575 Ave neighs/atom = 64.2875 Neighbor list builds = 0 Dangerous builds = 0 if "${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 36250.2805004202 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0