# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.884858903288844*${_u_distance} variable latticeconst_converted equal 3.884858903288844*1 lattice fcc ${latticeconst_converted} lattice fcc 3.88485890328884 Lattice spacing in x,y,z = 3.88486 3.88486 3.88486 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (38.8486 38.8486 38.8486) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000431061 secs variable mass_converted equal 106.42*${_u_mass} variable mass_converted equal 106.42*1 # specify which KIM Model to use pair_style kim EAM_Dynamo_ZhouZimmermanWong_2008_PdH__MO_114797992931_000 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 58630.7905438033 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 58630.7905438033/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 58630.7905438033/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 58630.7905438033/(1*1*${_u_distance}) variable V0_metal equal 58630.7905438033/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 58630.7905438033*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 58630.7905438033 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 253.15*${_u_temperature} variable temp_converted equal 253.15*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 253.15 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 253.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "253.15 - 0.2" variable T_up equal "253.15 + 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 = 7.35 ghost atom cutoff = 7.35 binsize = 3.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.35 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 -15510.817 -15510.817 -15641.673 -15641.673 253.15 253.15 58630.791 58630.791 2383.9026 2383.9026 1000 -15364.577 -15364.577 -15499.012 -15499.012 260.07402 260.07402 59187.033 59187.033 1176.308 1176.308 Loop time of 18.0405 on 1 procs for 1000 steps with 4000 atoms Performance: 4.789 ns/day, 5.011 hours/ns, 55.431 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 | 17.465 | 17.465 | 17.465 | 0.0 | 96.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13995 | 0.13995 | 0.13995 | 0.0 | 0.78 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.39595 | 0.39595 | 0.39595 | 0.0 | 2.19 Other | | 0.03979 | | | 0.22 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -15364.577 -15364.577 -15499.012 -15499.012 260.07402 260.07402 59187.033 59187.033 1176.308 1176.308 2000 -15379.848 -15379.848 -15507.458 -15507.458 246.87092 246.87092 59180.703 59180.703 281.30201 281.30201 Loop time of 21.5473 on 1 procs for 1000 steps with 4000 atoms Performance: 4.010 ns/day, 5.985 hours/ns, 46.409 timesteps/s 40.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.037 | 21.037 | 21.037 | 0.0 | 97.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13961 | 0.13961 | 0.13961 | 0.0 | 0.65 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.35058 | 0.35058 | 0.35058 | 0.0 | 1.63 Other | | 0.01998 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 476052 ave 476052 max 476052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 476052 Ave neighs/atom = 119.013 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -15379.848 -15379.848 -15507.458 -15507.458 246.87092 246.87092 59180.703 59180.703 281.30201 281.30201 3000 -15374.047 -15374.047 -15506.415 -15506.415 256.07648 256.07648 59218.506 59218.506 -805.71016 -805.71016 Loop time of 21.3516 on 1 procs for 1000 steps with 4000 atoms Performance: 4.047 ns/day, 5.931 hours/ns, 46.835 timesteps/s 41.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.79 | 20.79 | 20.79 | 0.0 | 97.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13968 | 0.13968 | 0.13968 | 0.0 | 0.65 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.36177 | 0.36177 | 0.36177 | 0.0 | 1.69 Other | | 0.06008 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 477066 ave 477066 max 477066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 477066 Ave neighs/atom = 119.266 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -15374.047 -15374.047 -15506.415 -15506.415 256.07648 256.07648 59218.506 59218.506 -805.71016 -805.71016 4000 -15374.555 -15374.555 -15508.734 -15508.734 259.57855 259.57855 59204.189 59204.189 -554.59053 -554.59053 Loop time of 21.1516 on 1 procs for 1000 steps with 4000 atoms Performance: 4.085 ns/day, 5.875 hours/ns, 47.278 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.516 | 20.516 | 20.516 | 0.0 | 97.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059534 | 0.059534 | 0.059534 | 0.0 | 0.28 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.482 | 0.482 | 0.482 | 0.0 | 2.28 Other | | 0.09361 | | | 0.44 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 475680 ave 475680 max 475680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 475680 Ave neighs/atom = 118.92 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -15374.555 -15374.555 -15508.734 -15508.734 259.57855 259.57855 59204.189 59204.189 -554.59053 -554.59053 5000 -15375.666 -15375.666 -15506.614 -15506.614 253.32678 253.32678 59224.984 59224.984 -1111.7426 -1111.7426 Loop time of 21.0218 on 1 procs for 1000 steps with 4000 atoms Performance: 4.110 ns/day, 5.839 hours/ns, 47.570 timesteps/s 41.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.349 | 20.349 | 20.349 | 0.0 | 96.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11911 | 0.11911 | 0.11911 | 0.0 | 0.57 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.51386 | 0.51386 | 0.51386 | 0.0 | 2.44 Other | | 0.03983 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 476526 ave 476526 max 476526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 476526 Ave neighs/atom = 119.132 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 254.156379942285, Press = 161.75687148837 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -15375.666 -15375.666 -15506.614 -15506.614 253.32678 253.32678 59224.984 59224.984 -1111.7426 -1111.7426 6000 -15375.029 -15375.029 -15507.292 -15507.292 255.87186 255.87186 59177.174 59177.174 536.46841 536.46841 Loop time of 21.9292 on 1 procs for 1000 steps with 4000 atoms Performance: 3.940 ns/day, 6.091 hours/ns, 45.601 timesteps/s 40.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.334 | 21.334 | 21.334 | 0.0 | 97.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079174 | 0.079174 | 0.079174 | 0.0 | 0.36 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.43558 | 0.43558 | 0.43558 | 0.0 | 1.99 Other | | 0.08007 | | | 0.37 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 475632 ave 475632 max 475632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 475632 Ave neighs/atom = 118.908 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.168571759753, Press = 4.21271777262259 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -15375.029 -15375.029 -15507.292 -15507.292 255.87186 255.87186 59177.174 59177.174 536.46841 536.46841 7000 -15377.079 -15377.079 -15505.127 -15505.127 247.71741 247.71741 59130.401 59130.401 2390.2223 2390.2223 Loop time of 21.4279 on 1 procs for 1000 steps with 4000 atoms Performance: 4.032 ns/day, 5.952 hours/ns, 46.668 timesteps/s 41.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.941 | 20.941 | 20.941 | 0.0 | 97.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099748 | 0.099748 | 0.099748 | 0.0 | 0.47 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.34757 | 0.34757 | 0.34757 | 0.0 | 1.62 Other | | 0.04002 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 477062 ave 477062 max 477062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 477062 Ave neighs/atom = 119.266 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.096296084916, Press = 15.524278324408 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -15377.079 -15377.079 -15505.127 -15505.127 247.71741 247.71741 59130.401 59130.401 2390.2223 2390.2223 8000 -15375.196 -15375.196 -15506.333 -15506.333 253.6931 253.6931 59163.046 59163.046 1168.1873 1168.1873 Loop time of 20.9957 on 1 procs for 1000 steps with 4000 atoms Performance: 4.115 ns/day, 5.832 hours/ns, 47.629 timesteps/s 41.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.471 | 20.471 | 20.471 | 0.0 | 97.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079075 | 0.079075 | 0.079075 | 0.0 | 0.38 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.40585 | 0.40585 | 0.40585 | 0.0 | 1.93 Other | | 0.04004 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 477700 ave 477700 max 477700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 477700 Ave neighs/atom = 119.425 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.239728547108, Press = 16.3251872898974 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -15375.196 -15375.196 -15506.333 -15506.333 253.6931 253.6931 59163.046 59163.046 1168.1873 1168.1873 9000 -15373.376 -15373.376 -15503.586 -15503.586 251.8996 251.8996 59216.037 59216.037 -402.33628 -402.33628 Loop time of 21.414 on 1 procs for 1000 steps with 4000 atoms Performance: 4.035 ns/day, 5.948 hours/ns, 46.698 timesteps/s 41.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.882 | 20.882 | 20.882 | 0.0 | 97.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059661 | 0.059661 | 0.059661 | 0.0 | 0.28 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.43657 | 0.43657 | 0.43657 | 0.0 | 2.04 Other | | 0.03531 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 477192 ave 477192 max 477192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 477192 Ave neighs/atom = 119.298 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.000585423808, Press = 11.1781931873069 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -15373.376 -15373.376 -15503.586 -15503.586 251.8996 251.8996 59216.037 59216.037 -402.33628 -402.33628 10000 -15376.671 -15376.671 -15506.42 -15506.42 251.00709 251.00709 59241.232 59241.232 -1620.1656 -1620.1656 Loop time of 21.0435 on 1 procs for 1000 steps with 4000 atoms Performance: 4.106 ns/day, 5.845 hours/ns, 47.521 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.479 | 20.479 | 20.479 | 0.0 | 97.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099405 | 0.099405 | 0.099405 | 0.0 | 0.47 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.00 Modify | 0.40506 | 0.40506 | 0.40506 | 0.0 | 1.92 Other | | 0.05985 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 475802 ave 475802 max 475802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 475802 Ave neighs/atom = 118.951 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.30906645138, Press = 6.70294954426091 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -15376.671 -15376.671 -15506.42 -15506.42 251.00709 251.00709 59241.232 59241.232 -1620.1656 -1620.1656 11000 -15375.794 -15375.794 -15504.036 -15504.036 248.09344 248.09344 59219.675 59219.675 -581.16394 -581.16394 Loop time of 21.3357 on 1 procs for 1000 steps with 4000 atoms Performance: 4.050 ns/day, 5.927 hours/ns, 46.870 timesteps/s 41.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.769 | 20.769 | 20.769 | 0.0 | 97.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099614 | 0.099614 | 0.099614 | 0.0 | 0.47 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.42677 | 0.42677 | 0.42677 | 0.0 | 2.00 Other | | 0.04018 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 475446 ave 475446 max 475446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 475446 Ave neighs/atom = 118.862 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.308866760915, Press = 2.24827159497618 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -15375.794 -15375.794 -15504.036 -15504.036 248.09344 248.09344 59219.675 59219.675 -581.16394 -581.16394 12000 -15372.184 -15372.184 -15505.88 -15505.88 258.64565 258.64565 59181.806 59181.806 601.29383 601.29383 Loop time of 20.9213 on 1 procs for 1000 steps with 4000 atoms Performance: 4.130 ns/day, 5.811 hours/ns, 47.798 timesteps/s 42.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.376 | 20.376 | 20.376 | 0.0 | 97.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07947 | 0.07947 | 0.07947 | 0.0 | 0.38 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.40631 | 0.40631 | 0.40631 | 0.0 | 1.94 Other | | 0.05994 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 475190 ave 475190 max 475190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 475190 Ave neighs/atom = 118.797 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.414247011456, Press = 4.04269563668634 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -15372.184 -15372.184 -15505.88 -15505.88 258.64565 258.64565 59181.806 59181.806 601.29383 601.29383 13000 -15373.268 -15373.268 -15504.581 -15504.581 254.03381 254.03381 59198.707 59198.707 153.94881 153.94881 Loop time of 20.3198 on 1 procs for 1000 steps with 4000 atoms Performance: 4.252 ns/day, 5.644 hours/ns, 49.213 timesteps/s 43.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.761 | 19.761 | 19.761 | 0.0 | 97.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10929 | 0.10929 | 0.10929 | 0.0 | 0.54 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.38898 | 0.38898 | 0.38898 | 0.0 | 1.91 Other | | 0.0602 | | | 0.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 476020 ave 476020 max 476020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 476020 Ave neighs/atom = 119.005 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.432745388545, Press = 4.74034815446164 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -15373.268 -15373.268 -15504.581 -15504.581 254.03381 254.03381 59198.707 59198.707 153.94881 153.94881 14000 -15375.755 -15375.755 -15506.008 -15506.008 251.9835 251.9835 59264.773 59264.773 -2338.8616 -2338.8616 Loop time of 20.8037 on 1 procs for 1000 steps with 4000 atoms Performance: 4.153 ns/day, 5.779 hours/ns, 48.068 timesteps/s 42.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.235 | 20.235 | 20.235 | 0.0 | 97.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059458 | 0.059458 | 0.059458 | 0.0 | 0.29 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.42866 | 0.42866 | 0.42866 | 0.0 | 2.06 Other | | 0.08013 | | | 0.39 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 476164 ave 476164 max 476164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 476164 Ave neighs/atom = 119.041 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.483013065563, Press = 2.61460060312119 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -15375.755 -15375.755 -15506.008 -15506.008 251.9835 251.9835 59264.773 59264.773 -2338.8616 -2338.8616 15000 -15371.881 -15371.881 -15506.29 -15506.29 260.02202 260.02202 59240.918 59240.918 -1480.2304 -1480.2304 Loop time of 19.9965 on 1 procs for 1000 steps with 4000 atoms Performance: 4.321 ns/day, 5.555 hours/ns, 50.009 timesteps/s 44.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.461 | 19.461 | 19.461 | 0.0 | 97.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11948 | 0.11948 | 0.11948 | 0.0 | 0.60 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.37574 | 0.37574 | 0.37574 | 0.0 | 1.88 Other | | 0.04001 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 474302 ave 474302 max 474302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 474302 Ave neighs/atom = 118.576 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.490381547574, Press = -0.170017979932203 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -15371.881 -15371.881 -15506.29 -15506.29 260.02202 260.02202 59240.918 59240.918 -1480.2304 -1480.2304 16000 -15374.271 -15374.271 -15505.464 -15505.464 253.80245 253.80245 59206.858 59206.858 -270.66499 -270.66499 Loop time of 19.2835 on 1 procs for 1000 steps with 4000 atoms Performance: 4.481 ns/day, 5.357 hours/ns, 51.858 timesteps/s 45.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.738 | 18.738 | 18.738 | 0.0 | 97.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079385 | 0.079385 | 0.079385 | 0.0 | 0.41 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.42576 | 0.42576 | 0.42576 | 0.0 | 2.21 Other | | 0.03997 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 475224 ave 475224 max 475224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 475224 Ave neighs/atom = 118.806 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.464833391887, Press = 0.843519440075005 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -15374.271 -15374.271 -15505.464 -15505.464 253.80245 253.80245 59206.858 59206.858 -270.66499 -270.66499 17000 -15374.993 -15374.993 -15504.866 -15504.866 251.2479 251.2479 59220.714 59220.714 -791.14751 -791.14751 Loop time of 18.7032 on 1 procs for 1000 steps with 4000 atoms Performance: 4.620 ns/day, 5.195 hours/ns, 53.467 timesteps/s 46.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.269 | 18.269 | 18.269 | 0.0 | 97.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079132 | 0.079132 | 0.079132 | 0.0 | 0.42 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.3151 | 0.3151 | 0.3151 | 0.0 | 1.68 Other | | 0.03966 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 476266 ave 476266 max 476266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 476266 Ave neighs/atom = 119.067 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.481247127125, Press = 1.72671882603102 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -15374.993 -15374.993 -15504.866 -15504.866 251.2479 251.2479 59220.714 59220.714 -791.14751 -791.14751 18000 -15378.18 -15378.18 -15508.475 -15508.475 252.06473 252.06473 59229.751 59229.751 -1473.3935 -1473.3935 Loop time of 18.501 on 1 procs for 1000 steps with 4000 atoms Performance: 4.670 ns/day, 5.139 hours/ns, 54.051 timesteps/s 47.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.096 | 18.096 | 18.096 | 0.0 | 97.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07945 | 0.07945 | 0.07945 | 0.0 | 0.43 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.30548 | 0.30548 | 0.30548 | 0.0 | 1.65 Other | | 0.01998 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 475998 ave 475998 max 475998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 475998 Ave neighs/atom = 118.999 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.416675025463, Press = 0.667201497911558 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -15378.18 -15378.18 -15508.475 -15508.475 252.06473 252.06473 59229.751 59229.751 -1473.3935 -1473.3935 19000 -15374.756 -15374.756 -15506.872 -15506.872 255.58742 255.58742 59142.77 59142.77 1803.7256 1803.7256 Loop time of 19.6234 on 1 procs for 1000 steps with 4000 atoms Performance: 4.403 ns/day, 5.451 hours/ns, 50.960 timesteps/s 44.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.018 | 19.018 | 19.018 | 0.0 | 96.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073718 | 0.073718 | 0.073718 | 0.0 | 0.38 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.49228 | 0.49228 | 0.49228 | 0.0 | 2.51 Other | | 0.03988 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 475544 ave 475544 max 475544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 475544 Ave neighs/atom = 118.886 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.39831074035, Press = -1.55693019961714 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -15374.756 -15374.756 -15506.872 -15506.872 255.58742 255.58742 59142.77 59142.77 1803.7256 1803.7256 20000 -15375.084 -15375.084 -15506.561 -15506.561 254.35063 254.35063 59165.125 59165.125 990.08142 990.08142 Loop time of 19.9191 on 1 procs for 1000 steps with 4000 atoms Performance: 4.338 ns/day, 5.533 hours/ns, 50.203 timesteps/s 44.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.271 | 19.271 | 19.271 | 0.0 | 96.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16128 | 0.16128 | 0.16128 | 0.0 | 0.81 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.00 Modify | 0.42645 | 0.42645 | 0.42645 | 0.0 | 2.14 Other | | 0.05992 | | | 0.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 477478 ave 477478 max 477478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 477478 Ave neighs/atom = 119.37 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.398296777001, Press = 1.30591560119521 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -15375.084 -15375.084 -15506.561 -15506.561 254.35063 254.35063 59165.125 59165.125 990.08142 990.08142 21000 -15378.339 -15378.339 -15508.725 -15508.725 252.24127 252.24127 59160.436 59160.436 924.3601 924.3601 Loop time of 18.8768 on 1 procs for 1000 steps with 4000 atoms Performance: 4.577 ns/day, 5.244 hours/ns, 52.975 timesteps/s 46.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.494 | 18.494 | 18.494 | 0.0 | 97.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074806 | 0.074806 | 0.074806 | 0.0 | 0.40 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.26771 | 0.26771 | 0.26771 | 0.0 | 1.42 Other | | 0.03995 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 477356 ave 477356 max 477356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 477356 Ave neighs/atom = 119.339 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.444878978078, Press = 0.579299101532537 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -15378.339 -15378.339 -15508.725 -15508.725 252.24127 252.24127 59160.436 59160.436 924.3601 924.3601 22000 -15374.092 -15374.092 -15505.896 -15505.896 254.98424 254.98424 59157.3 59157.3 1412.0613 1412.0613 Loop time of 19.0818 on 1 procs for 1000 steps with 4000 atoms Performance: 4.528 ns/day, 5.300 hours/ns, 52.406 timesteps/s 46.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.546 | 18.546 | 18.546 | 0.0 | 97.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099883 | 0.099883 | 0.099883 | 0.0 | 0.52 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.37572 | 0.37572 | 0.37572 | 0.0 | 1.97 Other | | 0.05999 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 477442 ave 477442 max 477442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 477442 Ave neighs/atom = 119.361 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.418040143224, Press = 2.74949019371444 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -15374.092 -15374.092 -15505.896 -15505.896 254.98424 254.98424 59157.3 59157.3 1412.0613 1412.0613 23000 -15377.685 -15377.685 -15506.985 -15506.985 250.14066 250.14066 59199.377 59199.377 -225.57829 -225.57829 Loop time of 19.9148 on 1 procs for 1000 steps with 4000 atoms Performance: 4.338 ns/day, 5.532 hours/ns, 50.214 timesteps/s 44.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.407 | 19.407 | 19.407 | 0.0 | 97.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059478 | 0.059478 | 0.059478 | 0.0 | 0.30 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.39582 | 0.39582 | 0.39582 | 0.0 | 1.99 Other | | 0.05298 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 477168 ave 477168 max 477168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 477168 Ave neighs/atom = 119.292 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.510407009474, Press = 2.09717606474292 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -15377.685 -15377.685 -15506.985 -15506.985 250.14066 250.14066 59199.377 59199.377 -225.57829 -225.57829 24000 -15373.007 -15373.007 -15504.414 -15504.414 254.21625 254.21625 59201.03 59201.03 -1.6796957 -1.6796957 Loop time of 18.3697 on 1 procs for 1000 steps with 4000 atoms Performance: 4.703 ns/day, 5.103 hours/ns, 54.437 timesteps/s 48.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.908 | 17.908 | 17.908 | 0.0 | 97.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11925 | 0.11925 | 0.11925 | 0.0 | 0.65 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.32238 | 0.32238 | 0.32238 | 0.0 | 1.75 Other | | 0.02012 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 476708 ave 476708 max 476708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 476708 Ave neighs/atom = 119.177 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.479207087691, Press = 1.56868970938271 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -15373.007 -15373.007 -15504.414 -15504.414 254.21625 254.21625 59201.03 59201.03 -1.6796957 -1.6796957 25000 -15374.685 -15374.685 -15508.524 -15508.524 258.91999 258.91999 59208.702 59208.702 -714.05688 -714.05688 Loop time of 17.7518 on 1 procs for 1000 steps with 4000 atoms Performance: 4.867 ns/day, 4.931 hours/ns, 56.332 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.337 | 17.337 | 17.337 | 0.0 | 97.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059467 | 0.059467 | 0.059467 | 0.0 | 0.33 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.31525 | 0.31525 | 0.31525 | 0.0 | 1.78 Other | | 0.03984 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 476266 ave 476266 max 476266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 476266 Ave neighs/atom = 119.067 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.544581991591, Press = 1.44776218874389 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -15374.685 -15374.685 -15508.524 -15508.524 258.91999 258.91999 59208.702 59208.702 -714.05688 -714.05688 26000 -15380.398 -15380.398 -15511.132 -15511.132 252.91452 252.91452 59170.746 59170.746 325.81424 325.81424 Loop time of 17.5411 on 1 procs for 1000 steps with 4000 atoms Performance: 4.926 ns/day, 4.873 hours/ns, 57.009 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.997 | 16.997 | 16.997 | 0.0 | 96.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099436 | 0.099436 | 0.099436 | 0.0 | 0.57 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.40466 | 0.40466 | 0.40466 | 0.0 | 2.31 Other | | 0.04003 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 476762 ave 476762 max 476762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 476762 Ave neighs/atom = 119.191 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.487796452482, Press = 2.35399436816908 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -15380.398 -15380.398 -15511.132 -15511.132 252.91452 252.91452 59170.746 59170.746 325.81424 325.81424 27000 -15374.467 -15374.467 -15505.787 -15505.787 254.04717 254.04717 59198.985 59198.985 -18.183015 -18.183015 Loop time of 17.4206 on 1 procs for 1000 steps with 4000 atoms Performance: 4.960 ns/day, 4.839 hours/ns, 57.403 timesteps/s 51.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.076 | 17.076 | 17.076 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059319 | 0.059319 | 0.059319 | 0.0 | 0.34 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.26524 | 0.26524 | 0.26524 | 0.0 | 1.52 Other | | 0.01984 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 477974 ave 477974 max 477974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 477974 Ave neighs/atom = 119.493 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.396924409925, Press = 1.73122480929463 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -15374.467 -15374.467 -15505.787 -15505.787 254.04717 254.04717 59198.985 59198.985 -18.183015 -18.183015 28000 -15379.201 -15379.201 -15510.599 -15510.599 254.19974 254.19974 59207.7 59207.7 -1016.234 -1016.234 Loop time of 16.189 on 1 procs for 1000 steps with 4000 atoms Performance: 5.337 ns/day, 4.497 hours/ns, 61.770 timesteps/s 54.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.75 | 15.75 | 15.75 | 0.0 | 97.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11415 | 0.11415 | 0.11415 | 0.0 | 0.71 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.30517 | 0.30517 | 0.30517 | 0.0 | 1.89 Other | | 0.01985 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 476146 ave 476146 max 476146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 476146 Ave neighs/atom = 119.037 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.346339913259, Press = 1.03728233362201 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -15379.201 -15379.201 -15510.599 -15510.599 254.19974 254.19974 59207.7 59207.7 -1016.234 -1016.234 29000 -15375.335 -15375.335 -15506.754 -15506.754 254.23871 254.23871 59187.623 59187.623 254.09897 254.09897 Loop time of 17.1274 on 1 procs for 1000 steps with 4000 atoms Performance: 5.045 ns/day, 4.758 hours/ns, 58.386 timesteps/s 51.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.722 | 16.722 | 16.722 | 0.0 | 97.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059709 | 0.059709 | 0.059709 | 0.0 | 0.35 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.32531 | 0.32531 | 0.32531 | 0.0 | 1.90 Other | | 0.01994 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 476412 ave 476412 max 476412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 476412 Ave neighs/atom = 119.103 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.313004928866, Press = 0.483277232629888 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -15375.335 -15375.335 -15506.754 -15506.754 254.23871 254.23871 59187.623 59187.623 254.09897 254.09897 30000 -15377.766 -15377.766 -15509.808 -15509.808 255.44413 255.44413 59154.642 59154.642 1089.8119 1089.8119 Loop time of 12.4863 on 1 procs for 1000 steps with 4000 atoms Performance: 6.920 ns/day, 3.468 hours/ns, 80.088 timesteps/s 70.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.214 | 12.214 | 12.214 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059634 | 0.059634 | 0.059634 | 0.0 | 0.48 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.19221 | 0.19221 | 0.19221 | 0.0 | 1.54 Other | | 0.0201 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 476514 ave 476514 max 476514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 476514 Ave neighs/atom = 119.129 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.301229071375, Press = 0.93339812987861 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -15377.766 -15377.766 -15509.808 -15509.808 255.44413 255.44413 59154.642 59154.642 1089.8119 1089.8119 31000 -15374.005 -15374.005 -15505.728 -15505.728 254.82649 254.82649 59216.81 59216.81 -598.90393 -598.90393 Loop time of 15.9257 on 1 procs for 1000 steps with 4000 atoms Performance: 5.425 ns/day, 4.424 hours/ns, 62.792 timesteps/s 55.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.509 | 15.509 | 15.509 | 0.0 | 97.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090315 | 0.090315 | 0.090315 | 0.0 | 0.57 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.30671 | 0.30671 | 0.30671 | 0.0 | 1.93 Other | | 0.02008 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 477808 ave 477808 max 477808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 477808 Ave neighs/atom = 119.452 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.285529654974, Press = 1.93794504297861 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -15374.005 -15374.005 -15505.728 -15505.728 254.82649 254.82649 59216.81 59216.81 -598.90393 -598.90393 32000 -15371.211 -15371.211 -15504.377 -15504.377 257.61868 257.61868 59229.591 59229.591 -914.47693 -914.47693 Loop time of 15.0319 on 1 procs for 1000 steps with 4000 atoms Performance: 5.748 ns/day, 4.176 hours/ns, 66.525 timesteps/s 58.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.647 | 14.647 | 14.647 | 0.0 | 97.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059727 | 0.059727 | 0.059727 | 0.0 | 0.40 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.28512 | 0.28512 | 0.28512 | 0.0 | 1.90 Other | | 0.04 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 475618 ave 475618 max 475618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 475618 Ave neighs/atom = 118.904 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.301241213536, Press = 1.50357488056882 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -15371.211 -15371.211 -15504.377 -15504.377 257.61868 257.61868 59229.591 59229.591 -914.47693 -914.47693 33000 -15377.734 -15377.734 -15505.905 -15505.905 247.95713 247.95713 59241.868 59241.868 -1567.3867 -1567.3867 Loop time of 13.0531 on 1 procs for 1000 steps with 4000 atoms Performance: 6.619 ns/day, 3.626 hours/ns, 76.610 timesteps/s 67.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.647 | 12.647 | 12.647 | 0.0 | 96.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03953 | 0.03953 | 0.03953 | 0.0 | 0.30 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.34626 | 0.34626 | 0.34626 | 0.0 | 2.65 Other | | 0.01978 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 475622 ave 475622 max 475622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 475622 Ave neighs/atom = 118.906 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.345917460472, Press = 0.450688317847765 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -15377.734 -15377.734 -15505.905 -15505.905 247.95713 247.95713 59241.868 59241.868 -1567.3867 -1567.3867 34000 -15373.011 -15373.011 -15503.237 -15503.237 251.9295 251.9295 59199.57 59199.57 196.8664 196.8664 Loop time of 15.417 on 1 procs for 1000 steps with 4000 atoms Performance: 5.604 ns/day, 4.282 hours/ns, 64.864 timesteps/s 57.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.092 | 15.092 | 15.092 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039537 | 0.039537 | 0.039537 | 0.0 | 0.26 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.24565 | 0.24565 | 0.24565 | 0.0 | 1.59 Other | | 0.04011 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 475122 ave 475122 max 475122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 475122 Ave neighs/atom = 118.781 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.377736543298, Press = -0.850753477250607 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -15373.011 -15373.011 -15503.237 -15503.237 251.9295 251.9295 59199.57 59199.57 196.8664 196.8664 35000 -15376.524 -15376.524 -15506.179 -15506.179 250.82604 250.82604 59161.351 59161.351 1272.5139 1272.5139 Loop time of 14.1756 on 1 procs for 1000 steps with 4000 atoms Performance: 6.095 ns/day, 3.938 hours/ns, 70.544 timesteps/s 61.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.741 | 13.741 | 13.741 | 0.0 | 96.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079621 | 0.079621 | 0.079621 | 0.0 | 0.56 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.28476 | 0.28476 | 0.28476 | 0.0 | 2.01 Other | | 0.06977 | | | 0.49 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 476012 ave 476012 max 476012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 476012 Ave neighs/atom = 119.003 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.390484896825, Press = -0.138513229415457 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -15376.524 -15376.524 -15506.179 -15506.179 250.82604 250.82604 59161.351 59161.351 1272.5139 1272.5139 36000 -15373.069 -15373.069 -15503.891 -15503.891 253.08461 253.08461 59184.438 59184.438 688.04384 688.04384 Loop time of 12.0024 on 1 procs for 1000 steps with 4000 atoms Performance: 7.199 ns/day, 3.334 hours/ns, 83.317 timesteps/s 73.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.642 | 11.642 | 11.642 | 0.0 | 96.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059805 | 0.059805 | 0.059805 | 0.0 | 0.50 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.26054 | 0.26054 | 0.26054 | 0.0 | 2.17 Other | | 0.04041 | | | 0.34 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 477288 ave 477288 max 477288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 477288 Ave neighs/atom = 119.322 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.44876061645, Press = 0.75990110168368 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -15373.069 -15373.069 -15503.891 -15503.891 253.08461 253.08461 59184.438 59184.438 688.04384 688.04384 37000 -15378.588 -15378.588 -15506.873 -15506.873 248.17711 248.17711 59177.528 59177.528 552.08739 552.08739 Loop time of 12.5155 on 1 procs for 1000 steps with 4000 atoms Performance: 6.903 ns/day, 3.477 hours/ns, 79.901 timesteps/s 70.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.23 | 12.23 | 12.23 | 0.0 | 97.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03993 | 0.03993 | 0.03993 | 0.0 | 0.32 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.2257 | 0.2257 | 0.2257 | 0.0 | 1.80 Other | | 0.01987 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 476014 ave 476014 max 476014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 476014 Ave neighs/atom = 119.004 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.445228900543, Press = 0.946579668786702 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -15378.588 -15378.588 -15506.873 -15506.873 248.17711 248.17711 59177.528 59177.528 552.08739 552.08739 38000 -15373.956 -15373.956 -15505.03 -15505.03 253.57089 253.57089 59170.314 59170.314 1054.9599 1054.9599 Loop time of 12.7211 on 1 procs for 1000 steps with 4000 atoms Performance: 6.792 ns/day, 3.534 hours/ns, 78.610 timesteps/s 69.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.436 | 12.436 | 12.436 | 0.0 | 97.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060307 | 0.060307 | 0.060307 | 0.0 | 0.47 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.20489 | 0.20489 | 0.20489 | 0.0 | 1.61 Other | | 0.01988 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 476686 ave 476686 max 476686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 476686 Ave neighs/atom = 119.171 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.405375737606, Press = 1.28504330497962 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -15373.956 -15373.956 -15505.03 -15505.03 253.57089 253.57089 59170.314 59170.314 1054.9599 1054.9599 39000 -15372.176 -15372.176 -15502.578 -15502.578 252.27134 252.27134 59234.532 59234.532 -871.00003 -871.00003 Loop time of 12.8831 on 1 procs for 1000 steps with 4000 atoms Performance: 6.706 ns/day, 3.579 hours/ns, 77.621 timesteps/s 68.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.488 | 12.488 | 12.488 | 0.0 | 96.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059657 | 0.059657 | 0.059657 | 0.0 | 0.46 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.26584 | 0.26584 | 0.26584 | 0.0 | 2.06 Other | | 0.07008 | | | 0.54 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 476412 ave 476412 max 476412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 476412 Ave neighs/atom = 119.103 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.392054571601, Press = 2.09879388812887 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -15372.176 -15372.176 -15502.578 -15502.578 252.27134 252.27134 59234.532 59234.532 -871.00003 -871.00003 40000 -15376.446 -15376.446 -15506.469 -15506.469 251.53801 251.53801 59287.277 59287.277 -3243.1589 -3243.1589 Loop time of 13.736 on 1 procs for 1000 steps with 4000 atoms Performance: 6.290 ns/day, 3.816 hours/ns, 72.801 timesteps/s 64.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.431 | 13.431 | 13.431 | 0.0 | 97.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039879 | 0.039879 | 0.039879 | 0.0 | 0.29 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.245 | 0.245 | 0.245 | 0.0 | 1.78 Other | | 0.01997 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 474890 ave 474890 max 474890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 474890 Ave neighs/atom = 118.722 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.415298986102, Press = 0.0487059976827963 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -15376.446 -15376.446 -15506.469 -15506.469 251.53801 251.53801 59287.277 59287.277 -3243.1589 -3243.1589 41000 -15373.847 -15373.847 -15504.318 -15504.318 252.40365 252.40365 59192.966 59192.966 368.90738 368.90738 Loop time of 12.7074 on 1 procs for 1000 steps with 4000 atoms Performance: 6.799 ns/day, 3.530 hours/ns, 78.694 timesteps/s 69.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.402 | 12.402 | 12.402 | 0.0 | 97.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060126 | 0.060126 | 0.060126 | 0.0 | 0.47 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.20524 | 0.20524 | 0.20524 | 0.0 | 1.62 Other | | 0.04001 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 474132 ave 474132 max 474132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 474132 Ave neighs/atom = 118.533 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.410172240368, Press = 0.233890477419627 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -15373.847 -15373.847 -15504.318 -15504.318 252.40365 252.40365 59192.966 59192.966 368.90738 368.90738 42000 -15378.739 -15378.739 -15509.017 -15509.017 252.0309 252.0309 59181.771 59181.771 229.9744 229.9744 Loop time of 12.3618 on 1 procs for 1000 steps with 4000 atoms Performance: 6.989 ns/day, 3.434 hours/ns, 80.894 timesteps/s 71.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.017 | 12.017 | 12.017 | 0.0 | 97.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060038 | 0.060038 | 0.060038 | 0.0 | 0.49 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.26511 | 0.26511 | 0.26511 | 0.0 | 2.14 Other | | 0.02 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 476020 ave 476020 max 476020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 476020 Ave neighs/atom = 119.005 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.369552544739, Press = 0.292337846123493 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -15378.739 -15378.739 -15509.017 -15509.017 252.0309 252.0309 59181.771 59181.771 229.9744 229.9744 43000 -15374.793 -15374.793 -15504.016 -15504.016 249.9904 249.9904 59195.801 59195.801 301.69578 301.69578 Loop time of 11.3813 on 1 procs for 1000 steps with 4000 atoms Performance: 7.591 ns/day, 3.161 hours/ns, 87.864 timesteps/s 76.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.078 | 11.078 | 11.078 | 0.0 | 97.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040192 | 0.040192 | 0.040192 | 0.0 | 0.35 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.2428 | 0.2428 | 0.2428 | 0.0 | 2.13 Other | | 0.01992 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 476908 ave 476908 max 476908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 476908 Ave neighs/atom = 119.227 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.358935095857, Press = 0.273384366052368 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -15374.793 -15374.793 -15504.016 -15504.016 249.9904 249.9904 59195.801 59195.801 301.69578 301.69578 44000 -15379.547 -15379.547 -15509.557 -15509.557 251.51371 251.51371 59141.974 59141.974 1457.3407 1457.3407 Loop time of 13.8719 on 1 procs for 1000 steps with 4000 atoms Performance: 6.228 ns/day, 3.853 hours/ns, 72.088 timesteps/s 63.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.548 | 13.548 | 13.548 | 0.0 | 97.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059748 | 0.059748 | 0.059748 | 0.0 | 0.43 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.24426 | 0.24426 | 0.24426 | 0.0 | 1.76 Other | | 0.01968 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 475864 ave 475864 max 475864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 475864 Ave neighs/atom = 118.966 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.316944281477, Press = 1.09614065162594 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -15379.547 -15379.547 -15509.557 -15509.557 251.51371 251.51371 59141.974 59141.974 1457.3407 1457.3407 45000 -15377.553 -15377.553 -15508.903 -15508.903 254.1069 254.1069 59184.386 59184.386 100.63636 100.63636 Loop time of 12.9488 on 1 procs for 1000 steps with 4000 atoms Performance: 6.672 ns/day, 3.597 hours/ns, 77.227 timesteps/s 68.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.581 | 12.581 | 12.581 | 0.0 | 97.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060197 | 0.060197 | 0.060197 | 0.0 | 0.46 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.25695 | 0.25695 | 0.25695 | 0.0 | 1.98 Other | | 0.05047 | | | 0.39 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 478574 ave 478574 max 478574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 478574 Ave neighs/atom = 119.644 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.323810876754, Press = 2.38485330869927 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -15377.553 -15377.553 -15508.903 -15508.903 254.1069 254.1069 59184.386 59184.386 100.63636 100.63636 46000 -15375.773 -15375.773 -15508.941 -15508.941 257.62279 257.62279 59210.439 59210.439 -841.71861 -841.71861 Loop time of 12.1174 on 1 procs for 1000 steps with 4000 atoms Performance: 7.130 ns/day, 3.366 hours/ns, 82.526 timesteps/s 72.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.647 | 11.647 | 11.647 | 0.0 | 96.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079581 | 0.079581 | 0.079581 | 0.0 | 0.66 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.36993 | 0.36993 | 0.36993 | 0.0 | 3.05 Other | | 0.02106 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 477282 ave 477282 max 477282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 477282 Ave neighs/atom = 119.32 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.34476636089, Press = 0.596022097211785 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -15375.773 -15375.773 -15508.941 -15508.941 257.62279 257.62279 59210.439 59210.439 -841.71861 -841.71861 47000 -15376.615 -15376.615 -15506.737 -15506.737 251.73106 251.73106 59217.783 59217.783 -921.23339 -921.23339 Loop time of 11.4361 on 1 procs for 1000 steps with 4000 atoms Performance: 7.555 ns/day, 3.177 hours/ns, 87.442 timesteps/s 76.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.18 | 11.18 | 11.18 | 0.0 | 97.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060594 | 0.060594 | 0.060594 | 0.0 | 0.53 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.17528 | 0.17528 | 0.17528 | 0.0 | 1.53 Other | | 0.01985 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 476550 ave 476550 max 476550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 476550 Ave neighs/atom = 119.138 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.362782701638, Press = 0.726599593056005 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -15376.615 -15376.615 -15506.737 -15506.737 251.73106 251.73106 59217.783 59217.783 -921.23339 -921.23339 48000 -15372.783 -15372.783 -15503.554 -15503.554 252.98534 252.98534 59163.382 59163.382 1490.0973 1490.0973 Loop time of 13.6023 on 1 procs for 1000 steps with 4000 atoms Performance: 6.352 ns/day, 3.778 hours/ns, 73.517 timesteps/s 64.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.248 | 13.248 | 13.248 | 0.0 | 97.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13043 | 0.13043 | 0.13043 | 0.0 | 0.96 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.1842 | 0.1842 | 0.1842 | 0.0 | 1.35 Other | | 0.0401 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 476002 ave 476002 max 476002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 476002 Ave neighs/atom = 119.001 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.352031853118, Press = 0.706493146558519 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -15372.783 -15372.783 -15503.554 -15503.554 252.98534 252.98534 59163.382 59163.382 1490.0973 1490.0973 49000 -15376.031 -15376.031 -15506.045 -15506.045 251.5208 251.5208 59174.666 59174.666 842.40172 842.40172 Loop time of 12.6366 on 1 procs for 1000 steps with 4000 atoms Performance: 6.837 ns/day, 3.510 hours/ns, 79.135 timesteps/s 70.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.33 | 12.33 | 12.33 | 0.0 | 97.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040322 | 0.040322 | 0.040322 | 0.0 | 0.32 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.22589 | 0.22589 | 0.22589 | 0.0 | 1.79 Other | | 0.0403 | | | 0.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 476804 ave 476804 max 476804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 476804 Ave neighs/atom = 119.201 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.3866872459, Press = 0.765942912694073 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -15376.031 -15376.031 -15506.045 -15506.045 251.5208 251.5208 59174.666 59174.666 842.40172 842.40172 50000 -15375.015 -15375.015 -15507.033 -15507.033 255.39853 255.39853 59215.611 59215.611 -743.74633 -743.74633 Loop time of 14.3198 on 1 procs for 1000 steps with 4000 atoms Performance: 6.034 ns/day, 3.978 hours/ns, 69.833 timesteps/s 61.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.003 | 14.003 | 14.003 | 0.0 | 97.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080926 | 0.080926 | 0.080926 | 0.0 | 0.57 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.215 | 0.215 | 0.215 | 0.0 | 1.50 Other | | 0.0206 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 476738 ave 476738 max 476738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 476738 Ave neighs/atom = 119.184 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.375954495939, Press = 0.636587446782908 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -15375.015 -15375.015 -15507.033 -15507.033 255.39853 255.39853 59215.611 59215.611 -743.74633 -743.74633 51000 -15378.457 -15378.457 -15510.037 -15510.037 254.5509 254.5509 59204.658 59204.658 -692.33961 -692.33961 Loop time of 13.1344 on 1 procs for 1000 steps with 4000 atoms Performance: 6.578 ns/day, 3.648 hours/ns, 76.136 timesteps/s 67.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.81 | 12.81 | 12.81 | 0.0 | 97.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059557 | 0.059557 | 0.059557 | 0.0 | 0.45 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.2446 | 0.2446 | 0.2446 | 0.0 | 1.86 Other | | 0.02001 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 475758 ave 475758 max 475758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 475758 Ave neighs/atom = 118.939 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.390485991358, Press = -0.19846868838516 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -15378.457 -15378.457 -15510.037 -15510.037 254.5509 254.5509 59204.658 59204.658 -692.33961 -692.33961 52000 -15371.731 -15371.731 -15504.915 -15504.915 257.65325 257.65325 59159.587 59159.587 1446.3692 1446.3692 Loop time of 13.1922 on 1 procs for 1000 steps with 4000 atoms Performance: 6.549 ns/day, 3.665 hours/ns, 75.802 timesteps/s 66.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.826 | 12.826 | 12.826 | 0.0 | 97.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08022 | 0.08022 | 0.08022 | 0.0 | 0.61 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.24566 | 0.24566 | 0.24566 | 0.0 | 1.86 Other | | 0.04011 | | | 0.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 476916 ave 476916 max 476916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 476916 Ave neighs/atom = 119.229 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.397335855669, Press = -0.283107732864379 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -15371.731 -15371.731 -15504.915 -15504.915 257.65325 257.65325 59159.587 59159.587 1446.3692 1446.3692 53000 -15377.771 -15377.771 -15506.046 -15506.046 248.15551 248.15551 59155.461 59155.461 1429.5942 1429.5942 Loop time of 10.8009 on 1 procs for 1000 steps with 4000 atoms Performance: 7.999 ns/day, 3.000 hours/ns, 92.585 timesteps/s 81.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.555 | 10.555 | 10.555 | 0.0 | 97.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040294 | 0.040294 | 0.040294 | 0.0 | 0.37 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.18552 | 0.18552 | 0.18552 | 0.0 | 1.72 Other | | 0.02003 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 477282 ave 477282 max 477282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 477282 Ave neighs/atom = 119.32 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.391250706292, Press = 0.752670367369377 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -15377.771 -15377.771 -15506.046 -15506.046 248.15551 248.15551 59155.461 59155.461 1429.5942 1429.5942 54000 -15374.003 -15374.003 -15506.696 -15506.696 256.70392 256.70392 59184.893 59184.893 379.10773 379.10773 Loop time of 11.6273 on 1 procs for 1000 steps with 4000 atoms Performance: 7.431 ns/day, 3.230 hours/ns, 86.004 timesteps/s 75.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.322 | 11.322 | 11.322 | 0.0 | 97.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040318 | 0.040318 | 0.040318 | 0.0 | 0.35 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.2447 | 0.2447 | 0.2447 | 0.0 | 2.10 Other | | 0.02002 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 477162 ave 477162 max 477162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 477162 Ave neighs/atom = 119.29 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.393895841558, Press = 0.878003118246019 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -15374.003 -15374.003 -15506.696 -15506.696 256.70392 256.70392 59184.893 59184.893 379.10773 379.10773 55000 -15378.345 -15378.345 -15506.844 -15506.844 248.58991 248.58991 59180.382 59180.382 471.27104 471.27104 Loop time of 11.9314 on 1 procs for 1000 steps with 4000 atoms Performance: 7.241 ns/day, 3.314 hours/ns, 83.813 timesteps/s 73.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.547 | 11.547 | 11.547 | 0.0 | 96.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06009 | 0.06009 | 0.06009 | 0.0 | 0.50 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.26436 | 0.26436 | 0.26436 | 0.0 | 2.22 Other | | 0.06027 | | | 0.51 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 476814 ave 476814 max 476814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 476814 Ave neighs/atom = 119.204 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.393851091615, Press = 1.03327669941444 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -15378.345 -15378.345 -15506.844 -15506.844 248.58991 248.58991 59180.382 59180.382 471.27104 471.27104 56000 -15376.252 -15376.252 -15507.175 -15507.175 253.27972 253.27972 59188.461 59188.461 219.77096 219.77096 Loop time of 12.3403 on 1 procs for 1000 steps with 4000 atoms Performance: 7.001 ns/day, 3.428 hours/ns, 81.035 timesteps/s 70.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.076 | 12.076 | 12.076 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040421 | 0.040421 | 0.040421 | 0.0 | 0.33 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.00 Modify | 0.20415 | 0.20415 | 0.20415 | 0.0 | 1.65 Other | | 0.01995 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 476152 ave 476152 max 476152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 476152 Ave neighs/atom = 119.038 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.406479714596, Press = 1.18841231192841 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -15376.252 -15376.252 -15507.175 -15507.175 253.27972 253.27972 59188.461 59188.461 219.77096 219.77096 57000 -15378.245 -15378.245 -15509.125 -15509.125 253.19572 253.19572 59245.341 59245.341 -2011.8505 -2011.8505 Loop time of 13.2923 on 1 procs for 1000 steps with 4000 atoms Performance: 6.500 ns/day, 3.692 hours/ns, 75.232 timesteps/s 66.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.867 | 12.867 | 12.867 | 0.0 | 96.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080229 | 0.080229 | 0.080229 | 0.0 | 0.60 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.32507 | 0.32507 | 0.32507 | 0.0 | 2.45 Other | | 0.01995 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 476152 ave 476152 max 476152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 476152 Ave neighs/atom = 119.038 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.408021780863, Press = 1.08895584015745 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -15378.245 -15378.245 -15509.125 -15509.125 253.19572 253.19572 59245.341 59245.341 -2011.8505 -2011.8505 58000 -15373.766 -15373.766 -15506.238 -15506.238 256.27575 256.27575 59271.769 59271.769 -2702.0012 -2702.0012 Loop time of 11.0159 on 1 procs for 1000 steps with 4000 atoms Performance: 7.843 ns/day, 3.060 hours/ns, 90.778 timesteps/s 80.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.771 | 10.771 | 10.771 | 0.0 | 97.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060215 | 0.060215 | 0.060215 | 0.0 | 0.55 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.16451 | 0.16451 | 0.16451 | 0.0 | 1.49 Other | | 0.01998 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 475656 ave 475656 max 475656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 475656 Ave neighs/atom = 118.914 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.389493166741, Press = -0.0716344788706718 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -15373.766 -15373.766 -15506.238 -15506.238 256.27575 256.27575 59271.769 59271.769 -2702.0012 -2702.0012 59000 -15377.128 -15377.128 -15508.126 -15508.126 253.42401 253.42401 59199.066 59199.066 -347.02414 -347.02414 Loop time of 14.061 on 1 procs for 1000 steps with 4000 atoms Performance: 6.145 ns/day, 3.906 hours/ns, 71.118 timesteps/s 62.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.766 | 13.766 | 13.766 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040288 | 0.040288 | 0.040288 | 0.0 | 0.29 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.23456 | 0.23456 | 0.23456 | 0.0 | 1.67 Other | | 0.01977 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 474390 ave 474390 max 474390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 474390 Ave neighs/atom = 118.597 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.40217230573, Press = -0.20080929967835 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -15377.128 -15377.128 -15508.126 -15508.126 253.42401 253.42401 59199.066 59199.066 -347.02414 -347.02414 60000 -15373.225 -15373.225 -15507.245 -15507.245 259.27135 259.27135 59179.561 59179.561 497.93601 497.93601 Loop time of 10.7255 on 1 procs for 1000 steps with 4000 atoms Performance: 8.056 ns/day, 2.979 hours/ns, 93.236 timesteps/s 81.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.44 | 10.44 | 10.44 | 0.0 | 97.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060576 | 0.060576 | 0.060576 | 0.0 | 0.56 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.20414 | 0.20414 | 0.20414 | 0.0 | 1.90 Other | | 0.02027 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 476578 ave 476578 max 476578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 476578 Ave neighs/atom = 119.144 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.41282448295, Press = 0.459751020055866 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -15373.225 -15373.225 -15507.245 -15507.245 259.27135 259.27135 59179.561 59179.561 497.93601 497.93601 61000 -15378.094 -15378.094 -15508.31 -15508.31 251.91297 251.91297 59212.299 59212.299 -938.39627 -938.39627 Loop time of 15.7129 on 1 procs for 1000 steps with 4000 atoms Performance: 5.499 ns/day, 4.365 hours/ns, 63.642 timesteps/s 55.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.367 | 15.367 | 15.367 | 0.0 | 97.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039777 | 0.039777 | 0.039777 | 0.0 | 0.25 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.28548 | 0.28548 | 0.28548 | 0.0 | 1.82 Other | | 0.02012 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 477186 ave 477186 max 477186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 477186 Ave neighs/atom = 119.296 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.435448802749, Press = 0.309395662720027 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -15378.094 -15378.094 -15508.31 -15508.31 251.91297 251.91297 59212.299 59212.299 -938.39627 -938.39627 62000 -15373.914 -15373.914 -15504.893 -15504.893 253.38591 253.38591 59252.272 59252.272 -1826.0648 -1826.0648 Loop time of 16.8441 on 1 procs for 1000 steps with 4000 atoms Performance: 5.129 ns/day, 4.679 hours/ns, 59.368 timesteps/s 51.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.47 | 16.47 | 16.47 | 0.0 | 97.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10978 | 0.10978 | 0.10978 | 0.0 | 0.65 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.24469 | 0.24469 | 0.24469 | 0.0 | 1.45 Other | | 0.01995 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 476216 ave 476216 max 476216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 476216 Ave neighs/atom = 119.054 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.438560217686, Press = 0.0457835739401533 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -15373.914 -15373.914 -15504.893 -15504.893 253.38591 253.38591 59252.272 59252.272 -1826.0648 -1826.0648 63000 -15377.413 -15377.413 -15507.225 -15507.225 251.12883 251.12883 59183.102 59183.102 365.6521 365.6521 Loop time of 17.1071 on 1 procs for 1000 steps with 4000 atoms Performance: 5.051 ns/day, 4.752 hours/ns, 58.455 timesteps/s 50.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.71 | 16.71 | 16.71 | 0.0 | 97.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05969 | 0.05969 | 0.05969 | 0.0 | 0.35 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.31734 | 0.31734 | 0.31734 | 0.0 | 1.85 Other | | 0.01982 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 474492 ave 474492 max 474492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 474492 Ave neighs/atom = 118.623 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.439951215, Press = -0.504818944327435 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -15377.413 -15377.413 -15507.225 -15507.225 251.12883 251.12883 59183.102 59183.102 365.6521 365.6521 64000 -15374.801 -15374.801 -15507.642 -15507.642 256.98998 256.98998 59181.079 59181.079 471.66659 471.66659 Loop time of 15.4766 on 1 procs for 1000 steps with 4000 atoms Performance: 5.583 ns/day, 4.299 hours/ns, 64.614 timesteps/s 55.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.113 | 15.113 | 15.113 | 0.0 | 97.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039565 | 0.039565 | 0.039565 | 0.0 | 0.26 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.26443 | 0.26443 | 0.26443 | 0.0 | 1.71 Other | | 0.05962 | | | 0.39 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 476298 ave 476298 max 476298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 476298 Ave neighs/atom = 119.075 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.420991541895, Press = 0.407792714935062 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -15374.801 -15374.801 -15507.642 -15507.642 256.98998 256.98998 59181.079 59181.079 471.66659 471.66659 65000 -15375.935 -15375.935 -15507.336 -15507.336 254.20302 254.20302 59174.013 59174.013 760.91503 760.91503 Loop time of 19.1375 on 1 procs for 1000 steps with 4000 atoms Performance: 4.515 ns/day, 5.316 hours/ns, 52.253 timesteps/s 45.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.669 | 18.669 | 18.669 | 0.0 | 97.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099029 | 0.099029 | 0.099029 | 0.0 | 0.52 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.32966 | 0.32966 | 0.32966 | 0.0 | 1.72 Other | | 0.0394 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 476920 ave 476920 max 476920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 476920 Ave neighs/atom = 119.23 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.429188545532, Press = 0.581155157058219 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -15375.935 -15375.935 -15507.336 -15507.336 254.20302 254.20302 59174.013 59174.013 760.91503 760.91503 66000 -15376.309 -15376.309 -15506.811 -15506.811 252.46526 252.46526 59188.874 59188.874 241.48374 241.48374 Loop time of 21.704 on 1 procs for 1000 steps with 4000 atoms Performance: 3.981 ns/day, 6.029 hours/ns, 46.074 timesteps/s 40.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.172 | 21.172 | 21.172 | 0.0 | 97.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099254 | 0.099254 | 0.099254 | 0.0 | 0.46 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.38333 | 0.38333 | 0.38333 | 0.0 | 1.77 Other | | 0.04991 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 476966 ave 476966 max 476966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 476966 Ave neighs/atom = 119.242 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.41903701762, Press = 0.371186994175334 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -15376.309 -15376.309 -15506.811 -15506.811 252.46526 252.46526 59188.874 59188.874 241.48374 241.48374 67000 -15374.731 -15374.731 -15507.151 -15507.151 256.176 256.176 59178.51 59178.51 584.07704 584.07704 Loop time of 23.1403 on 1 procs for 1000 steps with 4000 atoms Performance: 3.734 ns/day, 6.428 hours/ns, 43.215 timesteps/s 37.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.542 | 22.542 | 22.542 | 0.0 | 97.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058406 | 0.058406 | 0.058406 | 0.0 | 0.25 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.50064 | 0.50064 | 0.50064 | 0.0 | 2.16 Other | | 0.03957 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 476594 ave 476594 max 476594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 476594 Ave neighs/atom = 119.148 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.419706239279, Press = 0.667025720893468 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -15374.731 -15374.731 -15507.151 -15507.151 256.176 256.176 59178.51 59178.51 584.07704 584.07704 68000 -15370.714 -15370.714 -15503.982 -15503.982 257.81621 257.81621 59203.215 59203.215 94.143681 94.143681 Loop time of 22.621 on 1 procs for 1000 steps with 4000 atoms Performance: 3.819 ns/day, 6.284 hours/ns, 44.207 timesteps/s 38.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.193 | 22.193 | 22.193 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07846 | 0.07846 | 0.07846 | 0.0 | 0.35 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.29005 | 0.29005 | 0.29005 | 0.0 | 1.28 Other | | 0.05956 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 476502 ave 476502 max 476502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 476502 Ave neighs/atom = 119.126 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.419143023676, Press = 1.34121995721195 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -15370.714 -15370.714 -15503.982 -15503.982 257.81621 257.81621 59203.215 59203.215 94.143681 94.143681 69000 -15379.433 -15379.433 -15507.177 -15507.177 247.12977 247.12977 59230.739 59230.739 -1360.0153 -1360.0153 Loop time of 22.0026 on 1 procs for 1000 steps with 4000 atoms Performance: 3.927 ns/day, 6.112 hours/ns, 45.449 timesteps/s 39.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.454 | 21.454 | 21.454 | 0.0 | 97.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11832 | 0.11832 | 0.11832 | 0.0 | 0.54 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.41054 | 0.41054 | 0.41054 | 0.0 | 1.87 Other | | 0.0194 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 476290 ave 476290 max 476290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 476290 Ave neighs/atom = 119.073 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.423765698873, Press = 0.700556414527745 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -15379.433 -15379.433 -15507.177 -15507.177 247.12977 247.12977 59230.739 59230.739 -1360.0153 -1360.0153 70000 -15371.834 -15371.834 -15505.017 -15505.017 257.65059 257.65059 59222.232 59222.232 -702.21773 -702.21773 Loop time of 22.0787 on 1 procs for 1000 steps with 4000 atoms Performance: 3.913 ns/day, 6.133 hours/ns, 45.293 timesteps/s 39.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.511 | 21.511 | 21.511 | 0.0 | 97.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078741 | 0.078741 | 0.078741 | 0.0 | 0.36 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.42963 | 0.42963 | 0.42963 | 0.0 | 1.95 Other | | 0.05941 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 475836 ave 475836 max 475836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 475836 Ave neighs/atom = 118.959 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.430377357679, Press = 0.23867158528877 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -15371.834 -15371.834 -15505.017 -15505.017 257.65059 257.65059 59222.232 59222.232 -702.21773 -702.21773 71000 -15375.627 -15375.627 -15506.145 -15506.145 252.49657 252.49657 59204.297 59204.297 -282.74354 -282.74354 Loop time of 22.8391 on 1 procs for 1000 steps with 4000 atoms Performance: 3.783 ns/day, 6.344 hours/ns, 43.784 timesteps/s 37.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.203 | 22.203 | 22.203 | 0.0 | 97.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13831 | 0.13831 | 0.13831 | 0.0 | 0.61 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.45835 | 0.45835 | 0.45835 | 0.0 | 2.01 Other | | 0.03945 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 475502 ave 475502 max 475502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 475502 Ave neighs/atom = 118.876 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.42033442599, Press = 0.282838504920729 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -15375.627 -15375.627 -15506.145 -15506.145 252.49657 252.49657 59204.297 59204.297 -282.74354 -282.74354 72000 -15375.435 -15375.435 -15505.04 -15505.04 250.7302 250.7302 59206.845 59206.845 -248.34752 -248.34752 Loop time of 22.5993 on 1 procs for 1000 steps with 4000 atoms Performance: 3.823 ns/day, 6.278 hours/ns, 44.249 timesteps/s 38.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.938 | 21.938 | 21.938 | 0.0 | 97.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11891 | 0.11891 | 0.11891 | 0.0 | 0.53 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.48232 | 0.48232 | 0.48232 | 0.0 | 2.13 Other | | 0.05978 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 476166 ave 476166 max 476166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 476166 Ave neighs/atom = 119.041 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.438098860726, Press = -0.148168749769009 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -15375.435 -15375.435 -15505.04 -15505.04 250.7302 250.7302 59206.845 59206.845 -248.34752 -248.34752 73000 -15376.762 -15376.762 -15505.662 -15505.662 249.36682 249.36682 59118.511 59118.511 2706.5636 2706.5636 Loop time of 21.9382 on 1 procs for 1000 steps with 4000 atoms Performance: 3.938 ns/day, 6.094 hours/ns, 45.583 timesteps/s 39.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.358 | 21.358 | 21.358 | 0.0 | 97.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12731 | 0.12731 | 0.12731 | 0.0 | 0.58 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.00 Modify | 0.41297 | 0.41297 | 0.41297 | 0.0 | 1.88 Other | | 0.03963 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 475840 ave 475840 max 475840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 475840 Ave neighs/atom = 118.96 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.436031383424, Press = 0.431858457958354 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -15376.762 -15376.762 -15505.662 -15505.662 249.36682 249.36682 59118.511 59118.511 2706.5636 2706.5636 74000 -15371.017 -15371.017 -15504.645 -15504.645 258.51333 258.51333 59157.684 59157.684 1583.7192 1583.7192 Loop time of 23.275 on 1 procs for 1000 steps with 4000 atoms Performance: 3.712 ns/day, 6.465 hours/ns, 42.965 timesteps/s 37.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.746 | 22.746 | 22.746 | 0.0 | 97.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058516 | 0.058516 | 0.058516 | 0.0 | 0.25 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.43102 | 0.43102 | 0.43102 | 0.0 | 1.85 Other | | 0.03974 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 477746 ave 477746 max 477746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 477746 Ave neighs/atom = 119.436 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.435050294651, Press = 0.544003547614019 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -15371.017 -15371.017 -15504.645 -15504.645 258.51333 258.51333 59157.684 59157.684 1583.7192 1583.7192 75000 -15376.472 -15376.472 -15508.943 -15508.943 256.27355 256.27355 59168.418 59168.418 693.88932 693.88932 Loop time of 23.9186 on 1 procs for 1000 steps with 4000 atoms Performance: 3.612 ns/day, 6.644 hours/ns, 41.808 timesteps/s 36.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.231 | 23.231 | 23.231 | 0.0 | 97.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13901 | 0.13901 | 0.13901 | 0.0 | 0.58 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.46116 | 0.46116 | 0.46116 | 0.0 | 1.93 Other | | 0.08697 | | | 0.36 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 477064 ave 477064 max 477064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 477064 Ave neighs/atom = 119.266 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.447288241711, Press = 0.74645933218576 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -15376.472 -15376.472 -15508.943 -15508.943 256.27355 256.27355 59168.418 59168.418 693.88932 693.88932 76000 -15375.796 -15375.796 -15508.127 -15508.127 256.00431 256.00431 59198.191 59198.191 -224.8711 -224.8711 Loop time of 21.6669 on 1 procs for 1000 steps with 4000 atoms Performance: 3.988 ns/day, 6.019 hours/ns, 46.153 timesteps/s 39.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.168 | 21.168 | 21.168 | 0.0 | 97.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098535 | 0.098535 | 0.098535 | 0.0 | 0.45 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.34061 | 0.34061 | 0.34061 | 0.0 | 1.57 Other | | 0.05959 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 477458 ave 477458 max 477458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 477458 Ave neighs/atom = 119.365 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.442801198601, Press = 0.548563082319835 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -15375.796 -15375.796 -15508.127 -15508.127 256.00431 256.00431 59198.191 59198.191 -224.8711 -224.8711 77000 -15378.389 -15378.389 -15508.86 -15508.86 252.40519 252.40519 59244.305 59244.305 -2060.0409 -2060.0409 Loop time of 22.2433 on 1 procs for 1000 steps with 4000 atoms Performance: 3.884 ns/day, 6.179 hours/ns, 44.957 timesteps/s 39.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.733 | 21.733 | 21.733 | 0.0 | 97.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098939 | 0.098939 | 0.098939 | 0.0 | 0.44 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.37168 | 0.37168 | 0.37168 | 0.0 | 1.67 Other | | 0.03957 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 476800 ave 476800 max 476800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 476800 Ave neighs/atom = 119.2 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.445406995953, Press = -0.216441285210432 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -15378.389 -15378.389 -15508.86 -15508.86 252.40519 252.40519 59244.305 59244.305 -2060.0409 -2060.0409 78000 -15375.189 -15375.189 -15506.422 -15506.422 253.87989 253.87989 59175.618 59175.618 752.51216 752.51216 Loop time of 21.4511 on 1 procs for 1000 steps with 4000 atoms Performance: 4.028 ns/day, 5.959 hours/ns, 46.618 timesteps/s 40.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.888 | 20.888 | 20.888 | 0.0 | 97.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10319 | 0.10319 | 0.10319 | 0.0 | 0.48 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.36027 | 0.36027 | 0.36027 | 0.0 | 1.68 Other | | 0.09966 | | | 0.46 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 475432 ave 475432 max 475432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 475432 Ave neighs/atom = 118.858 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.427269211806, Press = 0.038171349638131 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -15375.189 -15375.189 -15506.422 -15506.422 253.87989 253.87989 59175.618 59175.618 752.51216 752.51216 79000 -15372.381 -15372.381 -15504.515 -15504.515 255.62334 255.62334 59158.617 59158.617 1515.5149 1515.5149 Loop time of 21.9982 on 1 procs for 1000 steps with 4000 atoms Performance: 3.928 ns/day, 6.111 hours/ns, 45.458 timesteps/s 39.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.298 | 21.298 | 21.298 | 0.0 | 96.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17879 | 0.17879 | 0.17879 | 0.0 | 0.81 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.48118 | 0.48118 | 0.48118 | 0.0 | 2.19 Other | | 0.03972 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 477438 ave 477438 max 477438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 477438 Ave neighs/atom = 119.359 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.427629282084, Press = 0.350620012386136 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -15372.381 -15372.381 -15504.515 -15504.515 255.62334 255.62334 59158.617 59158.617 1515.5149 1515.5149 80000 -15378.983 -15378.983 -15507.649 -15507.649 248.91295 248.91295 59193.413 59193.413 -117.87072 -117.87072 Loop time of 21.7496 on 1 procs for 1000 steps with 4000 atoms Performance: 3.972 ns/day, 6.042 hours/ns, 45.978 timesteps/s 39.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.14 | 21.14 | 21.14 | 0.0 | 97.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11858 | 0.11858 | 0.11858 | 0.0 | 0.55 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.41086 | 0.41086 | 0.41086 | 0.0 | 1.89 Other | | 0.07969 | | | 0.37 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 476908 ave 476908 max 476908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 476908 Ave neighs/atom = 119.227 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.421432565555, Press = 1.04661918775486 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -15378.983 -15378.983 -15507.649 -15507.649 248.91295 248.91295 59193.413 59193.413 -117.87072 -117.87072 81000 -15380.03 -15380.03 -15508.614 -15508.614 248.75383 248.75383 59240.536 59240.536 -1905.4954 -1905.4954 Loop time of 22.1699 on 1 procs for 1000 steps with 4000 atoms Performance: 3.897 ns/day, 6.158 hours/ns, 45.106 timesteps/s 39.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.63 | 21.63 | 21.63 | 0.0 | 97.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078376 | 0.078376 | 0.078376 | 0.0 | 0.35 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.44148 | 0.44148 | 0.44148 | 0.0 | 1.99 Other | | 0.01953 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 476420 ave 476420 max 476420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 476420 Ave neighs/atom = 119.105 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.410385766949, Press = 0.545786864338259 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -15380.03 -15380.03 -15508.614 -15508.614 248.75383 248.75383 59240.536 59240.536 -1905.4954 -1905.4954 82000 -15374.929 -15374.929 -15505.019 -15505.019 251.66702 251.66702 59197.885 59197.885 115.062 115.062 Loop time of 22.777 on 1 procs for 1000 steps with 4000 atoms Performance: 3.793 ns/day, 6.327 hours/ns, 43.904 timesteps/s 38.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.074 | 22.074 | 22.074 | 0.0 | 96.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11954 | 0.11954 | 0.11954 | 0.0 | 0.52 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.54362 | 0.54362 | 0.54362 | 0.0 | 2.39 Other | | 0.0401 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 475820 ave 475820 max 475820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 475820 Ave neighs/atom = 118.955 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.394532275754, Press = 0.200205791615966 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -15374.929 -15374.929 -15505.019 -15505.019 251.66702 251.66702 59197.885 59197.885 115.062 115.062 83000 -15383.497 -15383.497 -15510.696 -15510.696 246.07443 246.07443 59137.156 59137.156 1501.6373 1501.6373 Loop time of 22.2352 on 1 procs for 1000 steps with 4000 atoms Performance: 3.886 ns/day, 6.176 hours/ns, 44.974 timesteps/s 38.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.535 | 21.535 | 21.535 | 0.0 | 96.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058771 | 0.058771 | 0.058771 | 0.0 | 0.26 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.58147 | 0.58147 | 0.58147 | 0.0 | 2.62 Other | | 0.05962 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 476328 ave 476328 max 476328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 476328 Ave neighs/atom = 119.082 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.37823101625, Press = 0.443171331227234 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -15383.497 -15383.497 -15510.696 -15510.696 246.07443 246.07443 59137.156 59137.156 1501.6373 1501.6373 84000 -15374.359 -15374.359 -15504.83 -15504.83 252.40621 252.40621 59172.013 59172.013 933.25641 933.25641 Loop time of 21.4258 on 1 procs for 1000 steps with 4000 atoms Performance: 4.033 ns/day, 5.952 hours/ns, 46.673 timesteps/s 40.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.849 | 20.849 | 20.849 | 0.0 | 97.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11843 | 0.11843 | 0.11843 | 0.0 | 0.55 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.41927 | 0.41927 | 0.41927 | 0.0 | 1.96 Other | | 0.03941 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 478572 ave 478572 max 478572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 478572 Ave neighs/atom = 119.643 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.352859756252, Press = 0.96288579708759 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -15374.359 -15374.359 -15504.83 -15504.83 252.40621 252.40621 59172.013 59172.013 933.25641 933.25641 85000 -15378.504 -15378.504 -15509.876 -15509.876 254.1488 254.1488 59218.021 59218.021 -1270.1417 -1270.1417 Loop time of 21.9057 on 1 procs for 1000 steps with 4000 atoms Performance: 3.944 ns/day, 6.085 hours/ns, 45.650 timesteps/s 39.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.446 | 21.446 | 21.446 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13856 | 0.13856 | 0.13856 | 0.0 | 0.63 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.2614 | 0.2614 | 0.2614 | 0.0 | 1.19 Other | | 0.05938 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 476766 ave 476766 max 476766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 476766 Ave neighs/atom = 119.192 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.3423682695, Press = 0.662786748226187 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -15378.504 -15378.504 -15509.876 -15509.876 254.1488 254.1488 59218.021 59218.021 -1270.1417 -1270.1417 86000 -15375.934 -15375.934 -15505.778 -15505.778 251.19134 251.19134 59213.369 59213.369 -613.36495 -613.36495 Loop time of 22.1524 on 1 procs for 1000 steps with 4000 atoms Performance: 3.900 ns/day, 6.153 hours/ns, 45.142 timesteps/s 39.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.544 | 21.544 | 21.544 | 0.0 | 97.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098414 | 0.098414 | 0.098414 | 0.0 | 0.44 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.47043 | 0.47043 | 0.47043 | 0.0 | 2.12 Other | | 0.03955 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 476732 ave 476732 max 476732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 476732 Ave neighs/atom = 119.183 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.348688166544, Press = 0.615259202992162 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -15375.934 -15375.934 -15505.778 -15505.778 251.19134 251.19134 59213.369 59213.369 -613.36495 -613.36495 87000 -15373.615 -15373.615 -15504.635 -15504.635 253.46832 253.46832 59200.361 59200.361 -46.870059 -46.870059 Loop time of 21.568 on 1 procs for 1000 steps with 4000 atoms Performance: 4.006 ns/day, 5.991 hours/ns, 46.365 timesteps/s 39.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.01 | 21.01 | 21.01 | 0.0 | 97.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098626 | 0.098626 | 0.098626 | 0.0 | 0.46 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.33976 | 0.33976 | 0.33976 | 0.0 | 1.58 Other | | 0.1196 | | | 0.55 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 476196 ave 476196 max 476196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 476196 Ave neighs/atom = 119.049 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.341000014519, Press = 0.21025922390774 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -15373.615 -15373.615 -15504.635 -15504.635 253.46832 253.46832 59200.361 59200.361 -46.870059 -46.870059 88000 -15377.421 -15377.421 -15508.576 -15508.576 253.7278 253.7278 59217.318 59217.318 -944.72838 -944.72838 Loop time of 22.2538 on 1 procs for 1000 steps with 4000 atoms Performance: 3.882 ns/day, 6.182 hours/ns, 44.936 timesteps/s 38.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.654 | 21.654 | 21.654 | 0.0 | 97.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094058 | 0.094058 | 0.094058 | 0.0 | 0.42 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.44609 | 0.44609 | 0.44609 | 0.0 | 2.00 Other | | 0.05955 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 476488 ave 476488 max 476488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 476488 Ave neighs/atom = 119.122 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.338988792277, Press = 0.310340780388896 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -15377.421 -15377.421 -15508.576 -15508.576 253.7278 253.7278 59217.318 59217.318 -944.72838 -944.72838 89000 -15377.366 -15377.366 -15508.425 -15508.425 253.54235 253.54235 59221.272 59221.272 -1156.5192 -1156.5192 Loop time of 21.6338 on 1 procs for 1000 steps with 4000 atoms Performance: 3.994 ns/day, 6.009 hours/ns, 46.224 timesteps/s 40.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.073 | 21.073 | 21.073 | 0.0 | 97.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058817 | 0.058817 | 0.058817 | 0.0 | 0.27 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.46223 | 0.46223 | 0.46223 | 0.0 | 2.14 Other | | 0.0395 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 476134 ave 476134 max 476134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 476134 Ave neighs/atom = 119.034 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.356012608896, Press = 0.0516931809460578 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -15377.366 -15377.366 -15508.425 -15508.425 253.54235 253.54235 59221.272 59221.272 -1156.5192 -1156.5192 90000 -15374.549 -15374.549 -15506.678 -15506.678 255.61277 255.61277 59188.641 59188.641 198.42607 198.42607 Loop time of 21.7843 on 1 procs for 1000 steps with 4000 atoms Performance: 3.966 ns/day, 6.051 hours/ns, 45.905 timesteps/s 39.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.116 | 21.116 | 21.116 | 0.0 | 96.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12677 | 0.12677 | 0.12677 | 0.0 | 0.58 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.52135 | 0.52135 | 0.52135 | 0.0 | 2.39 Other | | 0.0198 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 476636 ave 476636 max 476636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 476636 Ave neighs/atom = 119.159 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.37243242337, Press = -0.224369480650981 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -15374.549 -15374.549 -15506.678 -15506.678 255.61277 255.61277 59188.641 59188.641 198.42607 198.42607 91000 -15376.834 -15376.834 -15508.63 -15508.63 254.96768 254.96768 59152.99 59152.99 1238.1983 1238.1983 Loop time of 22.8134 on 1 procs for 1000 steps with 4000 atoms Performance: 3.787 ns/day, 6.337 hours/ns, 43.834 timesteps/s 37.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.234 | 22.234 | 22.234 | 0.0 | 97.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058924 | 0.058924 | 0.058924 | 0.0 | 0.26 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.48123 | 0.48123 | 0.48123 | 0.0 | 2.11 Other | | 0.03948 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 476906 ave 476906 max 476906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 476906 Ave neighs/atom = 119.227 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.378116000509, Press = 0.381327615353237 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -15376.834 -15376.834 -15508.63 -15508.63 254.96768 254.96768 59152.99 59152.99 1238.1983 1238.1983 92000 -15372.569 -15372.569 -15506.849 -15506.849 259.77241 259.77241 59202.249 59202.249 -245.98334 -245.98334 Loop time of 22.1961 on 1 procs for 1000 steps with 4000 atoms Performance: 3.893 ns/day, 6.166 hours/ns, 45.053 timesteps/s 39.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.798 | 21.798 | 21.798 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078719 | 0.078719 | 0.078719 | 0.0 | 0.35 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.28025 | 0.28025 | 0.28025 | 0.0 | 1.26 Other | | 0.03952 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 477480 ave 477480 max 477480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 477480 Ave neighs/atom = 119.37 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.39248593374, Press = 0.535773880216136 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -15372.569 -15372.569 -15506.849 -15506.849 259.77241 259.77241 59202.249 59202.249 -245.98334 -245.98334 93000 -15375.059 -15375.059 -15506.75 -15506.75 254.76542 254.76542 59201.601 59201.601 -190.35722 -190.35722 Loop time of 21.8375 on 1 procs for 1000 steps with 4000 atoms Performance: 3.956 ns/day, 6.066 hours/ns, 45.793 timesteps/s 39.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.362 | 21.362 | 21.362 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14859 | 0.14859 | 0.14859 | 0.0 | 0.68 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.30755 | 0.30755 | 0.30755 | 0.0 | 1.41 Other | | 0.01955 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 476222 ave 476222 max 476222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 476222 Ave neighs/atom = 119.055 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.391129497609, Press = 0.647306993633371 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -15375.059 -15375.059 -15506.75 -15506.75 254.76542 254.76542 59201.601 59201.601 -190.35722 -190.35722 94000 -15377.596 -15377.596 -15508.27 -15508.27 252.79884 252.79884 59227.456 59227.456 -1359.2348 -1359.2348 Loop time of 21.3763 on 1 procs for 1000 steps with 4000 atoms Performance: 4.042 ns/day, 5.938 hours/ns, 46.781 timesteps/s 40.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.838 | 20.838 | 20.838 | 0.0 | 97.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078758 | 0.078758 | 0.078758 | 0.0 | 0.37 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.40006 | 0.40006 | 0.40006 | 0.0 | 1.87 Other | | 0.05951 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 475964 ave 475964 max 475964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 475964 Ave neighs/atom = 118.991 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.397528599942, Press = 0.198325673847703 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -15377.596 -15377.596 -15508.27 -15508.27 252.79884 252.79884 59227.456 59227.456 -1359.2348 -1359.2348 95000 -15373.458 -15373.458 -15503.585 -15503.585 251.73931 251.73931 59165.714 59165.714 1393.058 1393.058 Loop time of 21.2282 on 1 procs for 1000 steps with 4000 atoms Performance: 4.070 ns/day, 5.897 hours/ns, 47.107 timesteps/s 40.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.683 | 20.683 | 20.683 | 0.0 | 97.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099029 | 0.099029 | 0.099029 | 0.0 | 0.47 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.35686 | 0.35686 | 0.35686 | 0.0 | 1.68 Other | | 0.08946 | | | 0.42 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 476142 ave 476142 max 476142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 476142 Ave neighs/atom = 119.035 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.390204292928, Press = -0.0318620082876055 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 95000 -15373.458 -15373.458 -15503.585 -15503.585 251.73931 251.73931 59165.714 59165.714 1393.058 1393.058 96000 -15375.005 -15375.005 -15505.592 -15505.592 252.63041 252.63041 59157.823 59157.823 1433.8642 1433.8642 Loop time of 22.5137 on 1 procs for 1000 steps with 4000 atoms Performance: 3.838 ns/day, 6.254 hours/ns, 44.417 timesteps/s 38.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.803 | 21.803 | 21.803 | 0.0 | 96.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13939 | 0.13939 | 0.13939 | 0.0 | 0.62 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.50123 | 0.50123 | 0.50123 | 0.0 | 2.23 Other | | 0.06986 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 476838 ave 476838 max 476838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 476838 Ave neighs/atom = 119.21 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.402117815322, Press = 0.347623873091467 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 96000 -15375.005 -15375.005 -15505.592 -15505.592 252.63041 252.63041 59157.823 59157.823 1433.8642 1433.8642 97000 -15375.713 -15375.713 -15506.658 -15506.658 253.32094 253.32094 59190.874 59190.874 81.637545 81.637545 Loop time of 21.2562 on 1 procs for 1000 steps with 4000 atoms Performance: 4.065 ns/day, 5.905 hours/ns, 47.045 timesteps/s 40.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.808 | 20.808 | 20.808 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078331 | 0.078331 | 0.078331 | 0.0 | 0.37 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.35061 | 0.35061 | 0.35061 | 0.0 | 1.65 Other | | 0.01945 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 477362 ave 477362 max 477362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 477362 Ave neighs/atom = 119.341 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.380004534128, Press = 0.481110245791488 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 97000 -15375.713 -15375.713 -15506.658 -15506.658 253.32094 253.32094 59190.874 59190.874 81.637545 81.637545 98000 -15376.908 -15376.908 -15507.732 -15507.732 253.08771 253.08771 59228.809 59228.809 -1278.3793 -1278.3793 Loop time of 21.6303 on 1 procs for 1000 steps with 4000 atoms Performance: 3.994 ns/day, 6.008 hours/ns, 46.231 timesteps/s 39.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.072 | 21.072 | 21.072 | 0.0 | 97.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11846 | 0.11846 | 0.11846 | 0.0 | 0.55 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.42006 | 0.42006 | 0.42006 | 0.0 | 1.94 Other | | 0.01942 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 476350 ave 476350 max 476350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 476350 Ave neighs/atom = 119.088 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.377132922394, Press = 0.43186760412084 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 98000 -15376.908 -15376.908 -15507.732 -15507.732 253.08771 253.08771 59228.809 59228.809 -1278.3793 -1278.3793 99000 -15376.098 -15376.098 -15505.243 -15505.243 249.83926 249.83926 59212.051 59212.051 -471.28005 -471.28005 Loop time of 20.5625 on 1 procs for 1000 steps with 4000 atoms Performance: 4.202 ns/day, 5.712 hours/ns, 48.632 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.064 | 20.064 | 20.064 | 0.0 | 97.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07917 | 0.07917 | 0.07917 | 0.0 | 0.39 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.40014 | 0.40014 | 0.40014 | 0.0 | 1.95 Other | | 0.01943 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 475498 ave 475498 max 475498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 475498 Ave neighs/atom = 118.874 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.357100105008, Press = 0.152273047341144 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 99000 -15376.098 -15376.098 -15505.243 -15505.243 249.83926 249.83926 59212.051 59212.051 -471.28005 -471.28005 100000 -15375.144 -15375.144 -15504.877 -15504.877 250.97647 250.97647 59163.393 59163.393 1384.3847 1384.3847 Loop time of 19.3649 on 1 procs for 1000 steps with 4000 atoms Performance: 4.462 ns/day, 5.379 hours/ns, 51.640 timesteps/s 44.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.947 | 18.947 | 18.947 | 0.0 | 97.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079008 | 0.079008 | 0.079008 | 0.0 | 0.41 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.31972 | 0.31972 | 0.31972 | 0.0 | 1.65 Other | | 0.01951 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 475666 ave 475666 max 475666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 475666 Ave neighs/atom = 118.916 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.35072266316, Press = 0.161041790087173 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 100000 -15375.144 -15375.144 -15504.877 -15504.877 250.97647 250.97647 59163.393 59163.393 1384.3847 1384.3847 101000 -15376.587 -15376.587 -15506.414 -15506.414 251.15933 251.15933 59164.213 59164.213 1121.0587 1121.0587 Loop time of 21.2057 on 1 procs for 1000 steps with 4000 atoms Performance: 4.074 ns/day, 5.890 hours/ns, 47.157 timesteps/s 40.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.686 | 20.686 | 20.686 | 0.0 | 97.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079079 | 0.079079 | 0.079079 | 0.0 | 0.37 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.38121 | 0.38121 | 0.38121 | 0.0 | 1.80 Other | | 0.05987 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 476780 ave 476780 max 476780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 476780 Ave neighs/atom = 119.195 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.326653876611, Press = 0.310342854152451 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 101000 -15376.587 -15376.587 -15506.414 -15506.414 251.15933 251.15933 59164.213 59164.213 1121.0587 1121.0587 102000 -15377.083 -15377.083 -15505.173 -15505.173 247.798 247.798 59161.194 59161.194 1327.9233 1327.9233 Loop time of 20.6684 on 1 procs for 1000 steps with 4000 atoms Performance: 4.180 ns/day, 5.741 hours/ns, 48.383 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.171 | 20.171 | 20.171 | 0.0 | 97.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038036 | 0.038036 | 0.038036 | 0.0 | 0.18 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 0.41943 | 0.41943 | 0.41943 | 0.0 | 2.03 Other | | 0.03962 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 476960 ave 476960 max 476960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 476960 Ave neighs/atom = 119.24 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.324460198006, Press = 0.374753115451406 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 102000 -15377.083 -15377.083 -15505.173 -15505.173 247.798 247.798 59161.194 59161.194 1327.9233 1327.9233 103000 -15369.246 -15369.246 -15503.911 -15503.911 260.51937 260.51937 59152.495 59152.495 1811.2321 1811.2321 Loop time of 21.4146 on 1 procs for 1000 steps with 4000 atoms Performance: 4.035 ns/day, 5.948 hours/ns, 46.697 timesteps/s 40.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.856 | 20.856 | 20.856 | 0.0 | 97.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078564 | 0.078564 | 0.078564 | 0.0 | 0.37 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.4606 | 0.4606 | 0.4606 | 0.0 | 2.15 Other | | 0.01968 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 477330 ave 477330 max 477330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 477330 Ave neighs/atom = 119.332 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.329365806649, Press = 0.643846635977975 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 103000 -15369.246 -15369.246 -15503.911 -15503.911 260.51937 260.51937 59152.495 59152.495 1811.2321 1811.2321 104000 -15378.976 -15378.976 -15509.917 -15509.917 253.31373 253.31373 59200.122 59200.122 -660.64187 -660.64187 Loop time of 21.3673 on 1 procs for 1000 steps with 4000 atoms Performance: 4.044 ns/day, 5.935 hours/ns, 46.800 timesteps/s 40.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.758 | 20.758 | 20.758 | 0.0 | 97.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1689 | 0.1689 | 0.1689 | 0.0 | 0.79 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.36079 | 0.36079 | 0.36079 | 0.0 | 1.69 Other | | 0.07979 | | | 0.37 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 476798 ave 476798 max 476798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 476798 Ave neighs/atom = 119.2 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.337101924038, Press = 0.695191837202365 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 104000 -15378.976 -15378.976 -15509.917 -15509.917 253.31373 253.31373 59200.122 59200.122 -660.64187 -660.64187 105000 -15374.587 -15374.587 -15506.798 -15506.798 255.77106 255.77106 59231.663 59231.663 -1387.583 -1387.583 Loop time of 20.9198 on 1 procs for 1000 steps with 4000 atoms Performance: 4.130 ns/day, 5.811 hours/ns, 47.802 timesteps/s 41.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.341 | 20.341 | 20.341 | 0.0 | 97.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10896 | 0.10896 | 0.10896 | 0.0 | 0.52 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.43022 | 0.43022 | 0.43022 | 0.0 | 2.06 Other | | 0.03946 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 476902 ave 476902 max 476902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 476902 Ave neighs/atom = 119.225 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.32597634471, Press = 0.469795508293848 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 105000 -15374.587 -15374.587 -15506.798 -15506.798 255.77106 255.77106 59231.663 59231.663 -1387.583 -1387.583 106000 -15376.521 -15376.521 -15506.683 -15506.683 251.80801 251.80801 59199.97 59199.97 -149.14286 -149.14286 Loop time of 20.8206 on 1 procs for 1000 steps with 4000 atoms Performance: 4.150 ns/day, 5.783 hours/ns, 48.029 timesteps/s 41.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.191 | 20.191 | 20.191 | 0.0 | 96.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078739 | 0.078739 | 0.078739 | 0.0 | 0.38 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.46131 | 0.46131 | 0.46131 | 0.0 | 2.22 Other | | 0.08977 | | | 0.43 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 475882 ave 475882 max 475882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 475882 Ave neighs/atom = 118.971 Neighbor list builds = 0 Dangerous builds = 0 if "${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_T253.15.out" else "print 'not_converged' file output/vol_T253.15.out" print '${V}' file output/vol_T253.15.out 59195.1473710675 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0