# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.878740459680557*${_u_distance} variable latticeconst_converted equal 3.878740459680557*1 lattice fcc ${latticeconst_converted} lattice fcc 3.87874045968056 Lattice spacing in x,y,z = 3.87874 3.87874 3.87874 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (38.7874 38.7874 38.7874) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000454187 secs variable mass_converted equal 106.42*${_u_mass} variable mass_converted equal 106.42*1 # specify which KIM Model to use pair_style kim EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_AlAgAuCuNiPdPt__MO_115316750986_001 pair_coeff * * Pd mass 1 ${mass_converted} mass 1 106.42 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 58354.2055928296 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 58354.2055928296/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 58354.2055928296/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 58354.2055928296/(1*1*${_u_distance}) variable V0_metal equal 58354.2055928296/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 58354.2055928296*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 58354.2055928296 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 313.15*${_u_temperature} variable temp_converted equal 313.15*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 313.15 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 313.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "313.15 - 0.2" variable T_up equal "313.15 + 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 = 7.61876 ghost atom cutoff = 7.61876 binsize = 3.80938, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.61876 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -15439.209 -15439.209 -15601.08 -15601.08 313.15 313.15 58354.206 58354.206 2962.9789 2962.9789 1000 -15257.517 -15257.517 -15425.346 -15425.346 324.67542 324.67542 59464.349 59464.349 43.797662 43.797662 Loop time of 80.0676 on 1 procs for 1000 steps with 4000 atoms Performance: 1.079 ns/day, 22.241 hours/ns, 12.489 timesteps/s 40.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.562 | 79.562 | 79.562 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088897 | 0.088897 | 0.088897 | 0.0 | 0.11 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.39752 | 0.39752 | 0.39752 | 0.0 | 0.50 Other | | 0.01964 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 536000 ave 536000 max 536000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536000 Ave neighs/atom = 134 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -15257.517 -15257.517 -15425.346 -15425.346 324.67542 324.67542 59464.349 59464.349 43.797662 43.797662 2000 -15278.444 -15278.444 -15435.363 -15435.363 303.57059 303.57059 59448.566 59448.566 -1421.1094 -1421.1094 Loop time of 84.6396 on 1 procs for 1000 steps with 4000 atoms Performance: 1.021 ns/day, 23.511 hours/ns, 11.815 timesteps/s 38.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.105 | 84.105 | 84.105 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089048 | 0.089048 | 0.089048 | 0.0 | 0.11 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.00 Modify | 0.40565 | 0.40565 | 0.40565 | 0.0 | 0.48 Other | | 0.03949 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5866 ave 5866 max 5866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536624 ave 536624 max 536624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536624 Ave neighs/atom = 134.156 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -15278.444 -15278.444 -15435.363 -15435.363 303.57059 303.57059 59448.566 59448.566 -1421.1094 -1421.1094 3000 -15263.028 -15263.028 -15427.345 -15427.345 317.88168 317.88168 59445.978 59445.978 302.04027 302.04027 Loop time of 81.1915 on 1 procs for 1000 steps with 4000 atoms Performance: 1.064 ns/day, 22.553 hours/ns, 12.317 timesteps/s 39.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.652 | 80.652 | 80.652 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079131 | 0.079131 | 0.079131 | 0.0 | 0.10 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.4208 | 0.4208 | 0.4208 | 0.0 | 0.52 Other | | 0.03943 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5866 ave 5866 max 5866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536694 ave 536694 max 536694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536694 Ave neighs/atom = 134.173 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -15263.028 -15263.028 -15427.345 -15427.345 317.88168 317.88168 59445.978 59445.978 302.04027 302.04027 4000 -15276.269 -15276.269 -15435.939 -15435.939 308.89097 308.89097 59422.286 59422.286 -706.71253 -706.71253 Loop time of 82.4621 on 1 procs for 1000 steps with 4000 atoms Performance: 1.048 ns/day, 22.906 hours/ns, 12.127 timesteps/s 39.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.979 | 81.979 | 81.979 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038629 | 0.038629 | 0.038629 | 0.0 | 0.05 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.40536 | 0.40536 | 0.40536 | 0.0 | 0.49 Other | | 0.03934 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5868 ave 5868 max 5868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536656 ave 536656 max 536656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536656 Ave neighs/atom = 134.164 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -15276.269 -15276.269 -15435.939 -15435.939 308.89097 308.89097 59422.286 59422.286 -706.71253 -706.71253 5000 -15269.3 -15269.3 -15431.892 -15431.892 314.54401 314.54401 59412.489 59412.489 366.04327 366.04327 Loop time of 80.7793 on 1 procs for 1000 steps with 4000 atoms Performance: 1.070 ns/day, 22.439 hours/ns, 12.379 timesteps/s 40.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.163 | 80.163 | 80.163 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058904 | 0.058904 | 0.058904 | 0.0 | 0.07 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.53734 | 0.53734 | 0.53734 | 0.0 | 0.67 Other | | 0.01973 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5860 ave 5860 max 5860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536706 ave 536706 max 536706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536706 Ave neighs/atom = 134.177 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 316.125843388969, Press = 513.769200935824 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -15269.3 -15269.3 -15431.892 -15431.892 314.54401 314.54401 59412.489 59412.489 366.04327 366.04327 6000 -15273.708 -15273.708 -15435.408 -15435.408 312.81912 312.81912 59437.244 59437.244 -962.54335 -962.54335 Loop time of 79.5725 on 1 procs for 1000 steps with 4000 atoms Performance: 1.086 ns/day, 22.103 hours/ns, 12.567 timesteps/s 40.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.053 | 79.053 | 79.053 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11947 | 0.11947 | 0.11947 | 0.0 | 0.15 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.36062 | 0.36062 | 0.36062 | 0.0 | 0.45 Other | | 0.03968 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5870 ave 5870 max 5870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536744 ave 536744 max 536744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536744 Ave neighs/atom = 134.186 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.414161542034, Press = 11.3760245554477 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -15273.708 -15273.708 -15435.408 -15435.408 312.81912 312.81912 59437.244 59437.244 -962.54335 -962.54335 7000 -15269.393 -15269.393 -15431.879 -15431.879 314.34083 314.34083 59338.676 59338.676 2565.3401 2565.3401 Loop time of 80.1022 on 1 procs for 1000 steps with 4000 atoms Performance: 1.079 ns/day, 22.251 hours/ns, 12.484 timesteps/s 40.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.572 | 79.572 | 79.572 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099571 | 0.099571 | 0.099571 | 0.0 | 0.12 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.40075 | 0.40075 | 0.40075 | 0.0 | 0.50 Other | | 0.02956 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5860 ave 5860 max 5860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536700 ave 536700 max 536700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536700 Ave neighs/atom = 134.175 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.101900762223, Press = 21.6880185511554 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -15269.393 -15269.393 -15431.879 -15431.879 314.34083 314.34083 59338.676 59338.676 2565.3401 2565.3401 8000 -15271.211 -15271.211 -15431.762 -15431.762 310.59645 310.59645 59423.438 59423.438 121.86048 121.86048 Loop time of 81.5656 on 1 procs for 1000 steps with 4000 atoms Performance: 1.059 ns/day, 22.657 hours/ns, 12.260 timesteps/s 39.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.071 | 81.071 | 81.071 | 0.0 | 99.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13935 | 0.13935 | 0.13935 | 0.0 | 0.17 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.30038 | 0.30038 | 0.30038 | 0.0 | 0.37 Other | | 0.05529 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5873 ave 5873 max 5873 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536954 ave 536954 max 536954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536954 Ave neighs/atom = 134.238 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.302685034494, Press = 1.84786837726079 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -15271.211 -15271.211 -15431.762 -15431.762 310.59645 310.59645 59423.438 59423.438 121.86048 121.86048 9000 -15268.521 -15268.521 -15430.499 -15430.499 313.35698 313.35698 59420.314 59420.314 371.41811 371.41811 Loop time of 80.7344 on 1 procs for 1000 steps with 4000 atoms Performance: 1.070 ns/day, 22.426 hours/ns, 12.386 timesteps/s 40.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.095 | 80.095 | 80.095 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1288 | 0.1288 | 0.1288 | 0.0 | 0.16 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.49094 | 0.49094 | 0.49094 | 0.0 | 0.61 Other | | 0.01961 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536662 ave 536662 max 536662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536662 Ave neighs/atom = 134.166 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.242781056134, Press = 6.80698941705056 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -15268.521 -15268.521 -15430.499 -15430.499 313.35698 313.35698 59420.314 59420.314 371.41811 371.41811 10000 -15269.236 -15269.236 -15432.645 -15432.645 316.12432 316.12432 59416.805 59416.805 77.296313 77.296313 Loop time of 79.8974 on 1 procs for 1000 steps with 4000 atoms Performance: 1.081 ns/day, 22.194 hours/ns, 12.516 timesteps/s 40.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.446 | 79.446 | 79.446 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058758 | 0.058758 | 0.058758 | 0.0 | 0.07 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Modify | 0.35294 | 0.35294 | 0.35294 | 0.0 | 0.44 Other | | 0.03955 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5893 ave 5893 max 5893 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536746 ave 536746 max 536746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536746 Ave neighs/atom = 134.186 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.635932369995, Press = -1.49449489230077 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -15269.236 -15269.236 -15432.645 -15432.645 316.12432 316.12432 59416.805 59416.805 77.296313 77.296313 11000 -15266.423 -15266.423 -15430.65 -15430.65 317.7081 317.7081 59469.027 59469.027 -1027.2511 -1027.2511 Loop time of 76.9912 on 1 procs for 1000 steps with 4000 atoms Performance: 1.122 ns/day, 21.386 hours/ns, 12.989 timesteps/s 42.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.497 | 76.497 | 76.497 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078764 | 0.078764 | 0.078764 | 0.0 | 0.10 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.36626 | 0.36626 | 0.36626 | 0.0 | 0.48 Other | | 0.04945 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5860 ave 5860 max 5860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536812 ave 536812 max 536812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536812 Ave neighs/atom = 134.203 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.542132326041, Press = 9.73692955477622 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -15266.423 -15266.423 -15430.65 -15430.65 317.7081 317.7081 59469.027 59469.027 -1027.2511 -1027.2511 12000 -15273.377 -15273.377 -15433.242 -15433.242 309.2713 309.2713 59418.114 59418.114 -81.327936 -81.327936 Loop time of 81.811 on 1 procs for 1000 steps with 4000 atoms Performance: 1.056 ns/day, 22.725 hours/ns, 12.223 timesteps/s 39.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.231 | 81.231 | 81.231 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079262 | 0.079262 | 0.079262 | 0.0 | 0.10 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.44067 | 0.44067 | 0.44067 | 0.0 | 0.54 Other | | 0.05969 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5884 ave 5884 max 5884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536714 ave 536714 max 536714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536714 Ave neighs/atom = 134.179 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.660515491047, Press = 3.4593008062885 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -15273.377 -15273.377 -15433.242 -15433.242 309.2713 309.2713 59418.114 59418.114 -81.327936 -81.327936 13000 -15268.561 -15268.561 -15432.448 -15432.448 317.04962 317.04962 59468.496 59468.496 -1334.4327 -1334.4327 Loop time of 89.5214 on 1 procs for 1000 steps with 4000 atoms Performance: 0.965 ns/day, 24.867 hours/ns, 11.171 timesteps/s 36.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.982 | 88.982 | 88.982 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1388 | 0.1388 | 0.1388 | 0.0 | 0.16 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.38134 | 0.38134 | 0.38134 | 0.0 | 0.43 Other | | 0.01954 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5869 ave 5869 max 5869 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536870 ave 536870 max 536870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536870 Ave neighs/atom = 134.218 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.691879558914, Press = 5.64203470539554 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -15268.561 -15268.561 -15432.448 -15432.448 317.04962 317.04962 59468.496 59468.496 -1334.4327 -1334.4327 14000 -15270.989 -15270.989 -15434.375 -15434.375 316.082 316.082 59401.675 59401.675 302.71688 302.71688 Loop time of 89.7031 on 1 procs for 1000 steps with 4000 atoms Performance: 0.963 ns/day, 24.918 hours/ns, 11.148 timesteps/s 36.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.024 | 89.024 | 89.024 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24861 | 0.24861 | 0.24861 | 0.0 | 0.28 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.3942 | 0.3942 | 0.3942 | 0.0 | 0.44 Other | | 0.03577 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5885 ave 5885 max 5885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536710 ave 536710 max 536710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536710 Ave neighs/atom = 134.178 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.577610434462, Press = -2.74380455602026 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -15270.989 -15270.989 -15434.375 -15434.375 316.082 316.082 59401.675 59401.675 302.71688 302.71688 15000 -15272.36 -15272.36 -15431.547 -15431.547 307.95765 307.95765 59419.834 59419.834 217.42558 217.42558 Loop time of 90.0238 on 1 procs for 1000 steps with 4000 atoms Performance: 0.960 ns/day, 25.007 hours/ns, 11.108 timesteps/s 36.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.338 | 89.338 | 89.338 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13881 | 0.13881 | 0.13881 | 0.0 | 0.15 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.44739 | 0.44739 | 0.44739 | 0.0 | 0.50 Other | | 0.09959 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5859 ave 5859 max 5859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536766 ave 536766 max 536766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536766 Ave neighs/atom = 134.191 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.483122684014, Press = 4.00107271330621 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -15272.36 -15272.36 -15431.547 -15431.547 307.95765 307.95765 59419.834 59419.834 217.42558 217.42558 16000 -15270.693 -15270.693 -15432.757 -15432.757 313.52502 313.52502 59523.98 59523.98 -2992.0861 -2992.0861 Loop time of 93.1363 on 1 procs for 1000 steps with 4000 atoms Performance: 0.928 ns/day, 25.871 hours/ns, 10.737 timesteps/s 35.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 92.641 | 92.641 | 92.641 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038959 | 0.038959 | 0.038959 | 0.0 | 0.04 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.37983 | 0.37983 | 0.37983 | 0.0 | 0.41 Other | | 0.07636 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5882 ave 5882 max 5882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536780 ave 536780 max 536780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536780 Ave neighs/atom = 134.195 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.352395674061, Press = -0.740556996171733 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -15270.693 -15270.693 -15432.757 -15432.757 313.52502 313.52502 59523.98 59523.98 -2992.0861 -2992.0861 17000 -15271.196 -15271.196 -15434.655 -15434.655 316.22233 316.22233 59443.518 59443.518 -940.0919 -940.0919 Loop time of 89.2209 on 1 procs for 1000 steps with 4000 atoms Performance: 0.968 ns/day, 24.784 hours/ns, 11.208 timesteps/s 36.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.823 | 88.823 | 88.823 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078605 | 0.078605 | 0.078605 | 0.0 | 0.09 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.29965 | 0.29965 | 0.29965 | 0.0 | 0.34 Other | | 0.01931 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5879 ave 5879 max 5879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536654 ave 536654 max 536654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536654 Ave neighs/atom = 134.163 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.286766998194, Press = 6.09072722676568 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -15271.196 -15271.196 -15434.655 -15434.655 316.22233 316.22233 59443.518 59443.518 -940.0919 -940.0919 18000 -15271.208 -15271.208 -15431.854 -15431.854 310.78114 310.78114 59405.377 59405.377 561.00973 561.00973 Loop time of 88.5558 on 1 procs for 1000 steps with 4000 atoms Performance: 0.976 ns/day, 24.599 hours/ns, 11.292 timesteps/s 37.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.056 | 88.056 | 88.056 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099209 | 0.099209 | 0.099209 | 0.0 | 0.11 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.38097 | 0.38097 | 0.38097 | 0.0 | 0.43 Other | | 0.01938 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5862 ave 5862 max 5862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536768 ave 536768 max 536768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536768 Ave neighs/atom = 134.192 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.303545458112, Press = 2.54481296267477 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -15271.208 -15271.208 -15431.854 -15431.854 310.78114 310.78114 59405.377 59405.377 561.00973 561.00973 19000 -15268.3 -15268.3 -15430.779 -15430.779 314.32781 314.32781 59422.408 59422.408 344.53532 344.53532 Loop time of 79.7748 on 1 procs for 1000 steps with 4000 atoms Performance: 1.083 ns/day, 22.160 hours/ns, 12.535 timesteps/s 40.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.233 | 79.233 | 79.233 | 0.0 | 99.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12038 | 0.12038 | 0.12038 | 0.0 | 0.15 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.4017 | 0.4017 | 0.4017 | 0.0 | 0.50 Other | | 0.01955 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536748 ave 536748 max 536748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536748 Ave neighs/atom = 134.187 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.240914732827, Press = 2.06356737847712 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -15268.3 -15268.3 -15430.779 -15430.779 314.32781 314.32781 59422.408 59422.408 344.53532 344.53532 20000 -15272.088 -15272.088 -15433.203 -15433.203 311.68817 311.68817 59423.82 59423.82 -146.2766 -146.2766 Loop time of 73.0274 on 1 procs for 1000 steps with 4000 atoms Performance: 1.183 ns/day, 20.285 hours/ns, 13.693 timesteps/s 44.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.618 | 72.618 | 72.618 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09918 | 0.09918 | 0.09918 | 0.0 | 0.14 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.27045 | 0.27045 | 0.27045 | 0.0 | 0.37 Other | | 0.03951 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5859 ave 5859 max 5859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536798 ave 536798 max 536798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536798 Ave neighs/atom = 134.2 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.272132766807, Press = 1.87767148794507 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -15272.088 -15272.088 -15433.203 -15433.203 311.68817 311.68817 59423.82 59423.82 -146.2766 -146.2766 21000 -15265.564 -15265.564 -15428.261 -15428.261 314.74768 314.74768 59432.491 59432.491 473.75627 473.75627 Loop time of 67.1716 on 1 procs for 1000 steps with 4000 atoms Performance: 1.286 ns/day, 18.659 hours/ns, 14.887 timesteps/s 48.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.621 | 66.621 | 66.621 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14973 | 0.14973 | 0.14973 | 0.0 | 0.22 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.36301 | 0.36301 | 0.36301 | 0.0 | 0.54 Other | | 0.03778 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536846 ave 536846 max 536846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536846 Ave neighs/atom = 134.212 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.281637032949, Press = 2.13671434473204 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -15265.564 -15265.564 -15428.261 -15428.261 314.74768 314.74768 59432.491 59432.491 473.75627 473.75627 22000 -15271.83 -15271.83 -15432.897 -15432.897 311.5935 311.5935 59389.289 59389.289 840.81783 840.81783 Loop time of 62.7138 on 1 procs for 1000 steps with 4000 atoms Performance: 1.378 ns/day, 17.421 hours/ns, 15.945 timesteps/s 52.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.36 | 62.36 | 62.36 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05926 | 0.05926 | 0.05926 | 0.0 | 0.09 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.27517 | 0.27517 | 0.27517 | 0.0 | 0.44 Other | | 0.01967 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5865 ave 5865 max 5865 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536706 ave 536706 max 536706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536706 Ave neighs/atom = 134.177 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.306959684026, Press = -1.27541889023425 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -15271.83 -15271.83 -15432.897 -15432.897 311.5935 311.5935 59389.289 59389.289 840.81783 840.81783 23000 -15271.448 -15271.448 -15433.261 -15433.261 313.03832 313.03832 59410.533 59410.533 195.03359 195.03359 Loop time of 59.5299 on 1 procs for 1000 steps with 4000 atoms Performance: 1.451 ns/day, 16.536 hours/ns, 16.798 timesteps/s 54.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.088 | 59.088 | 59.088 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10007 | 0.10007 | 0.10007 | 0.0 | 0.17 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.32242 | 0.32242 | 0.32242 | 0.0 | 0.54 Other | | 0.01966 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5880 ave 5880 max 5880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536770 ave 536770 max 536770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536770 Ave neighs/atom = 134.192 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.187324770702, Press = 2.78751480164504 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -15271.448 -15271.448 -15433.261 -15433.261 313.03832 313.03832 59410.533 59410.533 195.03359 195.03359 24000 -15275.617 -15275.617 -15436.758 -15436.758 311.73919 311.73919 59431.541 59431.541 -1032.6522 -1032.6522 Loop time of 66.4039 on 1 procs for 1000 steps with 4000 atoms Performance: 1.301 ns/day, 18.446 hours/ns, 15.059 timesteps/s 49.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.988 | 65.988 | 65.988 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05959 | 0.05959 | 0.05959 | 0.0 | 0.09 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.33702 | 0.33702 | 0.33702 | 0.0 | 0.51 Other | | 0.01972 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5860 ave 5860 max 5860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536772 ave 536772 max 536772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536772 Ave neighs/atom = 134.193 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.176034878177, Press = 1.10372925886376 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -15275.617 -15275.617 -15436.758 -15436.758 311.73919 311.73919 59431.541 59431.541 -1032.6522 -1032.6522 25000 -15273.761 -15273.761 -15432.764 -15432.764 307.603 307.603 59425.073 59425.073 -189.83413 -189.83413 Loop time of 73.3663 on 1 procs for 1000 steps with 4000 atoms Performance: 1.178 ns/day, 20.380 hours/ns, 13.630 timesteps/s 44.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.843 | 72.843 | 72.843 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079594 | 0.079594 | 0.079594 | 0.0 | 0.11 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.3835 | 0.3835 | 0.3835 | 0.0 | 0.52 Other | | 0.05988 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5861 ave 5861 max 5861 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536776 ave 536776 max 536776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536776 Ave neighs/atom = 134.194 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.066167781705, Press = 1.75758998835419 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -15273.761 -15273.761 -15432.764 -15432.764 307.603 307.603 59425.073 59425.073 -189.83413 -189.83413 26000 -15271.621 -15271.621 -15433.107 -15433.107 312.40587 312.40587 59418.652 59418.652 23.629572 23.629572 Loop time of 73.21 on 1 procs for 1000 steps with 4000 atoms Performance: 1.180 ns/day, 20.336 hours/ns, 13.659 timesteps/s 44.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.648 | 72.648 | 72.648 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079335 | 0.079335 | 0.079335 | 0.0 | 0.11 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.42313 | 0.42313 | 0.42313 | 0.0 | 0.58 Other | | 0.05979 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5869 ave 5869 max 5869 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536760 ave 536760 max 536760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536760 Ave neighs/atom = 134.19 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.05694705056, Press = 1.64296274774486 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -15271.621 -15271.621 -15433.107 -15433.107 312.40587 312.40587 59418.652 59418.652 23.629572 23.629572 27000 -15276.905 -15276.905 -15435.229 -15435.229 306.2883 306.2883 59423.497 59423.497 -622.8488 -622.8488 Loop time of 76.1831 on 1 procs for 1000 steps with 4000 atoms Performance: 1.134 ns/day, 21.162 hours/ns, 13.126 timesteps/s 42.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.555 | 75.555 | 75.555 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14017 | 0.14017 | 0.14017 | 0.0 | 0.18 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.4285 | 0.4285 | 0.4285 | 0.0 | 0.56 Other | | 0.05963 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5859 ave 5859 max 5859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536906 ave 536906 max 536906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536906 Ave neighs/atom = 134.226 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.942381036698, Press = -0.619171333628863 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -15276.905 -15276.905 -15435.229 -15435.229 306.2883 306.2883 59423.497 59423.497 -622.8488 -622.8488 28000 -15270.389 -15270.389 -15432.45 -15432.45 313.51759 313.51759 59345.621 59345.621 2212.703 2212.703 Loop time of 86.6682 on 1 procs for 1000 steps with 4000 atoms Performance: 0.997 ns/day, 24.075 hours/ns, 11.538 timesteps/s 37.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.177 | 86.177 | 86.177 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079189 | 0.079189 | 0.079189 | 0.0 | 0.09 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.3729 | 0.3729 | 0.3729 | 0.0 | 0.43 Other | | 0.0396 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5860 ave 5860 max 5860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536786 ave 536786 max 536786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536786 Ave neighs/atom = 134.196 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.942464105084, Press = -0.418073004151728 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -15270.389 -15270.389 -15432.45 -15432.45 313.51759 313.51759 59345.621 59345.621 2212.703 2212.703 29000 -15270.959 -15270.959 -15431.151 -15431.151 309.90312 309.90312 59411.365 59411.365 500.89866 500.89866 Loop time of 84.0694 on 1 procs for 1000 steps with 4000 atoms Performance: 1.028 ns/day, 23.353 hours/ns, 11.895 timesteps/s 39.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.437 | 83.437 | 83.437 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099461 | 0.099461 | 0.099461 | 0.0 | 0.12 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.47285 | 0.47285 | 0.47285 | 0.0 | 0.56 Other | | 0.06021 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5868 ave 5868 max 5868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536922 ave 536922 max 536922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536922 Ave neighs/atom = 134.231 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.945263075879, Press = 1.51184022122436 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -15270.959 -15270.959 -15431.151 -15431.151 309.90312 309.90312 59411.365 59411.365 500.89866 500.89866 30000 -15269.622 -15269.622 -15433.549 -15433.549 317.12791 317.12791 59408.607 59408.607 248.76146 248.76146 Loop time of 83.6003 on 1 procs for 1000 steps with 4000 atoms Performance: 1.033 ns/day, 23.222 hours/ns, 11.962 timesteps/s 39.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.079 | 83.079 | 83.079 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039041 | 0.039041 | 0.039041 | 0.0 | 0.05 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.46292 | 0.46292 | 0.46292 | 0.0 | 0.55 Other | | 0.01962 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5867 ave 5867 max 5867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536762 ave 536762 max 536762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536762 Ave neighs/atom = 134.19 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.959355549781, Press = 0.43918062316524 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -15269.622 -15269.622 -15433.549 -15433.549 317.12791 317.12791 59408.607 59408.607 248.76146 248.76146 31000 -15269.127 -15269.127 -15433.499 -15433.499 317.98787 317.98787 59413.482 59413.482 186.19037 186.19037 Loop time of 77.1213 on 1 procs for 1000 steps with 4000 atoms Performance: 1.120 ns/day, 21.423 hours/ns, 12.967 timesteps/s 42.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.601 | 76.601 | 76.601 | 0.0 | 99.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079619 | 0.079619 | 0.079619 | 0.0 | 0.10 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.40134 | 0.40134 | 0.40134 | 0.0 | 0.52 Other | | 0.03978 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536818 ave 536818 max 536818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536818 Ave neighs/atom = 134.204 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.943671830738, Press = 0.455049367077702 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -15269.127 -15269.127 -15433.499 -15433.499 317.98787 317.98787 59413.482 59413.482 186.19037 186.19037 32000 -15271.284 -15271.284 -15434.047 -15434.047 314.87612 314.87612 59411.895 59411.895 128.02552 128.02552 Loop time of 72.7102 on 1 procs for 1000 steps with 4000 atoms Performance: 1.188 ns/day, 20.197 hours/ns, 13.753 timesteps/s 45.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.197 | 72.197 | 72.197 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059547 | 0.059547 | 0.059547 | 0.0 | 0.08 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.41412 | 0.41412 | 0.41412 | 0.0 | 0.57 Other | | 0.03973 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5872 ave 5872 max 5872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536842 ave 536842 max 536842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536842 Ave neighs/atom = 134.21 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.938269938509, Press = -0.467624305573576 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -15271.284 -15271.284 -15434.047 -15434.047 314.87612 314.87612 59411.895 59411.895 128.02552 128.02552 33000 -15272.409 -15272.409 -15430.963 -15430.963 306.7328 306.7328 59405.473 59405.473 716.57998 716.57998 Loop time of 71.8156 on 1 procs for 1000 steps with 4000 atoms Performance: 1.203 ns/day, 19.949 hours/ns, 13.925 timesteps/s 45.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.338 | 71.338 | 71.338 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060134 | 0.060134 | 0.060134 | 0.0 | 0.08 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.31693 | 0.31693 | 0.31693 | 0.0 | 0.44 Other | | 0.1003 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536700 ave 536700 max 536700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536700 Ave neighs/atom = 134.175 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.978027591323, Press = 2.52764007141425 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -15272.409 -15272.409 -15430.963 -15430.963 306.7328 306.7328 59405.473 59405.473 716.57998 716.57998 34000 -15271.751 -15271.751 -15432.49 -15432.49 310.95879 310.95879 59443.64 59443.64 -696.26706 -696.26706 Loop time of 68.2432 on 1 procs for 1000 steps with 4000 atoms Performance: 1.266 ns/day, 18.956 hours/ns, 14.653 timesteps/s 47.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.722 | 67.722 | 67.722 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039557 | 0.039557 | 0.039557 | 0.0 | 0.06 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.40219 | 0.40219 | 0.40219 | 0.0 | 0.59 Other | | 0.0799 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536734 ave 536734 max 536734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536734 Ave neighs/atom = 134.184 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.893208607296, Press = 0.0406927356125839 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -15271.751 -15271.751 -15432.49 -15432.49 310.95879 310.95879 59443.64 59443.64 -696.26706 -696.26706 35000 -15270.914 -15270.914 -15432.167 -15432.167 311.95514 311.95514 59387.283 59387.283 1055.1645 1055.1645 Loop time of 60.1511 on 1 procs for 1000 steps with 4000 atoms Performance: 1.436 ns/day, 16.709 hours/ns, 16.625 timesteps/s 54.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.809 | 59.809 | 59.809 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079831 | 0.079831 | 0.079831 | 0.0 | 0.13 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.22218 | 0.22218 | 0.22218 | 0.0 | 0.37 Other | | 0.03976 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5874 ave 5874 max 5874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536660 ave 536660 max 536660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536660 Ave neighs/atom = 134.165 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.887234777652, Press = 0.699538983695071 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -15270.914 -15270.914 -15432.167 -15432.167 311.95514 311.95514 59387.283 59387.283 1055.1645 1055.1645 36000 -15273.915 -15273.915 -15433.693 -15433.693 309.10257 309.10257 59429.099 59429.099 -449.39493 -449.39493 Loop time of 57.8802 on 1 procs for 1000 steps with 4000 atoms Performance: 1.493 ns/day, 16.078 hours/ns, 17.277 timesteps/s 56.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.538 | 57.538 | 57.538 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039443 | 0.039443 | 0.039443 | 0.0 | 0.07 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.26277 | 0.26277 | 0.26277 | 0.0 | 0.45 Other | | 0.03976 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5873 ave 5873 max 5873 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536832 ave 536832 max 536832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536832 Ave neighs/atom = 134.208 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.81679460595, Press = -1.50435493876854 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -15273.915 -15273.915 -15433.693 -15433.693 309.10257 309.10257 59429.099 59429.099 -449.39493 -449.39493 37000 -15269.448 -15269.448 -15434.283 -15434.283 318.88557 318.88557 59439.186 59439.186 -743.33542 -743.33542 Loop time of 54.7015 on 1 procs for 1000 steps with 4000 atoms Performance: 1.579 ns/day, 15.195 hours/ns, 18.281 timesteps/s 59.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.287 | 54.287 | 54.287 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11042 | 0.11042 | 0.11042 | 0.0 | 0.20 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.28378 | 0.28378 | 0.28378 | 0.0 | 0.52 Other | | 0.02005 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5869 ave 5869 max 5869 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536774 ave 536774 max 536774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536774 Ave neighs/atom = 134.194 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.823457712629, Press = 2.68016327957261 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -15269.448 -15269.448 -15434.283 -15434.283 318.88557 318.88557 59439.186 59439.186 -743.33542 -743.33542 38000 -15271.207 -15271.207 -15433.586 -15433.586 314.13448 314.13448 59391.77 59391.77 723.12883 723.12883 Loop time of 63.9185 on 1 procs for 1000 steps with 4000 atoms Performance: 1.352 ns/day, 17.755 hours/ns, 15.645 timesteps/s 51.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.476 | 63.476 | 63.476 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099907 | 0.099907 | 0.099907 | 0.0 | 0.16 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.28301 | 0.28301 | 0.28301 | 0.0 | 0.44 Other | | 0.05989 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5852 ave 5852 max 5852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536802 ave 536802 max 536802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536802 Ave neighs/atom = 134.201 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.836609600521, Press = -0.157072398315854 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -15271.207 -15271.207 -15433.586 -15433.586 314.13448 314.13448 59391.77 59391.77 723.12883 723.12883 39000 -15271.531 -15271.531 -15431.499 -15431.499 309.4693 309.4693 59442.772 59442.772 -385.28417 -385.28417 Loop time of 59.1292 on 1 procs for 1000 steps with 4000 atoms Performance: 1.461 ns/day, 16.425 hours/ns, 16.912 timesteps/s 55.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.703 | 58.703 | 58.703 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099972 | 0.099972 | 0.099972 | 0.0 | 0.17 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 0.28639 | 0.28639 | 0.28639 | 0.0 | 0.48 Other | | 0.04006 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5860 ave 5860 max 5860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536804 ave 536804 max 536804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536804 Ave neighs/atom = 134.201 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.842974326802, Press = 0.0306130206542191 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -15271.531 -15271.531 -15431.499 -15431.499 309.4693 309.4693 59442.772 59442.772 -385.28417 -385.28417 40000 -15277.143 -15277.143 -15435.914 -15435.914 307.15482 307.15482 59451.003 59451.003 -1491.7144 -1491.7144 Loop time of 65.8764 on 1 procs for 1000 steps with 4000 atoms Performance: 1.312 ns/day, 18.299 hours/ns, 15.180 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.431 | 65.431 | 65.431 | 0.0 | 99.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060524 | 0.060524 | 0.060524 | 0.0 | 0.09 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.31476 | 0.31476 | 0.31476 | 0.0 | 0.48 Other | | 0.07001 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5870 ave 5870 max 5870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536748 ave 536748 max 536748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536748 Ave neighs/atom = 134.187 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.802584975332, Press = -0.442511070498819 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -15277.143 -15277.143 -15435.914 -15435.914 307.15482 307.15482 59451.003 59451.003 -1491.7144 -1491.7144 41000 -15268.905 -15268.905 -15432.248 -15432.248 315.99872 315.99872 59509.181 59509.181 -2478.414 -2478.414 Loop time of 70.7522 on 1 procs for 1000 steps with 4000 atoms Performance: 1.221 ns/day, 19.653 hours/ns, 14.134 timesteps/s 46.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.346 | 70.346 | 70.346 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060159 | 0.060159 | 0.060159 | 0.0 | 0.09 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.32587 | 0.32587 | 0.32587 | 0.0 | 0.46 Other | | 0.02009 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5857 ave 5857 max 5857 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536666 ave 536666 max 536666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536666 Ave neighs/atom = 134.167 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.778858991287, Press = 0.357567102207311 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -15268.905 -15268.905 -15432.248 -15432.248 315.99872 315.99872 59509.181 59509.181 -2478.414 -2478.414 42000 -15273.581 -15273.581 -15435.167 -15435.167 312.59925 312.59925 59413.891 59413.891 -206.49071 -206.49071 Loop time of 68.9555 on 1 procs for 1000 steps with 4000 atoms Performance: 1.253 ns/day, 19.154 hours/ns, 14.502 timesteps/s 47.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.506 | 68.506 | 68.506 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099777 | 0.099777 | 0.099777 | 0.0 | 0.14 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.28956 | 0.28956 | 0.28956 | 0.0 | 0.42 Other | | 0.05993 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5862 ave 5862 max 5862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536632 ave 536632 max 536632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536632 Ave neighs/atom = 134.158 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.801819514429, Press = -0.184309783736031 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -15273.581 -15273.581 -15435.167 -15435.167 312.59925 312.59925 59413.891 59413.891 -206.49071 -206.49071 43000 -15263.522 -15263.522 -15427.86 -15427.86 317.92195 317.92195 59434.853 59434.853 395.93821 395.93821 Loop time of 71.4281 on 1 procs for 1000 steps with 4000 atoms Performance: 1.210 ns/day, 19.841 hours/ns, 14.000 timesteps/s 46.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.913 | 70.913 | 70.913 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10096 | 0.10096 | 0.10096 | 0.0 | 0.14 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.35413 | 0.35413 | 0.35413 | 0.0 | 0.50 Other | | 0.06016 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5869 ave 5869 max 5869 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536666 ave 536666 max 536666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536666 Ave neighs/atom = 134.167 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.848348010683, Press = 0.9664848732809 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -15263.522 -15263.522 -15427.86 -15427.86 317.92195 317.92195 59434.853 59434.853 395.93821 395.93821 44000 -15272.055 -15272.055 -15432.299 -15432.299 310.00405 310.00405 59434.03 59434.03 -323.89667 -323.89667 Loop time of 67.9475 on 1 procs for 1000 steps with 4000 atoms Performance: 1.272 ns/day, 18.874 hours/ns, 14.717 timesteps/s 48.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.383 | 67.383 | 67.383 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11971 | 0.11971 | 0.11971 | 0.0 | 0.18 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.40469 | 0.40469 | 0.40469 | 0.0 | 0.60 Other | | 0.03972 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5857 ave 5857 max 5857 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536650 ave 536650 max 536650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536650 Ave neighs/atom = 134.162 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.901064914561, Press = -0.0371863170271526 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -15272.055 -15272.055 -15432.299 -15432.299 310.00405 310.00405 59434.03 59434.03 -323.89667 -323.89667 45000 -15270.657 -15270.657 -15433.205 -15433.205 314.46027 314.46027 59483.59 59483.59 -1947.3616 -1947.3616 Loop time of 76.2898 on 1 procs for 1000 steps with 4000 atoms Performance: 1.133 ns/day, 21.192 hours/ns, 13.108 timesteps/s 43.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.647 | 75.647 | 75.647 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079391 | 0.079391 | 0.079391 | 0.0 | 0.10 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.50394 | 0.50394 | 0.50394 | 0.0 | 0.66 Other | | 0.05993 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5857 ave 5857 max 5857 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536774 ave 536774 max 536774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536774 Ave neighs/atom = 134.194 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.895636771091, Press = 0.283938720674187 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -15270.657 -15270.657 -15433.205 -15433.205 314.46027 314.46027 59483.59 59483.59 -1947.3616 -1947.3616 46000 -15266.492 -15266.492 -15431.114 -15431.114 318.47354 318.47354 59300.335 59300.335 3936.9528 3936.9528 Loop time of 74.8802 on 1 procs for 1000 steps with 4000 atoms Performance: 1.154 ns/day, 20.800 hours/ns, 13.355 timesteps/s 43.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.261 | 74.261 | 74.261 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15755 | 0.15755 | 0.15755 | 0.0 | 0.21 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.40197 | 0.40197 | 0.40197 | 0.0 | 0.54 Other | | 0.05988 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5868 ave 5868 max 5868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536644 ave 536644 max 536644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536644 Ave neighs/atom = 134.161 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.950078919514, Press = 1.041655146712 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -15266.492 -15266.492 -15431.114 -15431.114 318.47354 318.47354 59300.335 59300.335 3936.9528 3936.9528 47000 -15273.208 -15273.208 -15434.108 -15434.108 311.27037 311.27037 59416.759 59416.759 -186.71099 -186.71099 Loop time of 72.8925 on 1 procs for 1000 steps with 4000 atoms Performance: 1.185 ns/day, 20.248 hours/ns, 13.719 timesteps/s 44.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.422 | 72.422 | 72.422 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13978 | 0.13978 | 0.13978 | 0.0 | 0.19 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.31098 | 0.31098 | 0.31098 | 0.0 | 0.43 Other | | 0.01988 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5892 ave 5892 max 5892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 537008 ave 537008 max 537008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 537008 Ave neighs/atom = 134.252 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.972262734154, Press = -0.435901959829892 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -15273.208 -15273.208 -15434.108 -15434.108 311.27037 311.27037 59416.759 59416.759 -186.71099 -186.71099 48000 -15269.551 -15269.551 -15433.877 -15433.877 317.89997 317.89997 59427.301 59427.301 -309.82915 -309.82915 Loop time of 71.5566 on 1 procs for 1000 steps with 4000 atoms Performance: 1.207 ns/day, 19.877 hours/ns, 13.975 timesteps/s 45.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.016 | 71.016 | 71.016 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059186 | 0.059186 | 0.059186 | 0.0 | 0.08 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.46142 | 0.46142 | 0.46142 | 0.0 | 0.64 Other | | 0.01961 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5879 ave 5879 max 5879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536754 ave 536754 max 536754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536754 Ave neighs/atom = 134.189 Neighbor list builds = 0 Dangerous builds = 0 if "${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_T313.15.out" else "print 'not_converged' file output/vol_T313.15.out" print '${V}' file output/vol_T313.15.out 59420.251636176 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0