# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for # Simulator Models variable _u_distance equal 1.0 variable _u_energy equal 1.0 variable _u_mass equal 1.0 variable _u_time equal 1.0 variable _u_pressure equal 1.0 variable _u_temperature equal 1.0 # This line may be swapped out by kim-lammps-preprocessor if running against a Simulator # Model whose atom_style is not 'atomic' atom_style atomic # periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 2.855258293449879*${_u_distance} variable latticeconst_converted equal 2.855258293449879*1 lattice bcc ${latticeconst_converted} lattice bcc 2.85525829344988 Lattice spacing in x,y,z = 2.85526 2.85526 2.85526 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (28.5526 28.5526 28.5526) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000291109 secs variable mass_converted equal 55.845*${_u_mass} variable mass_converted equal 55.845*1 # specify which KIM Model to use pair_style kim EAM_Dynamo_MendelevHanSrolovitz_2003Potential5_Fe__MO_942420706858_005 pair_coeff * * Fe mass 1 ${mass_converted} mass 1 55.845 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 23277.4930155375 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23277.4930155375/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23277.4930155375/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 23277.4930155375/(1*1*${_u_distance}) variable V0_metal equal 23277.4930155375/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 23277.4930155375*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 23277.4930155375 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 293.15*${_u_temperature} variable temp_converted equal 293.15*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 293.15 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 293.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "293.15 - 0.2" variable T_up equal "293.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -8192.4534 -8192.4534 -8268.2007 -8268.2007 293.15 293.15 23277.493 23277.493 3475.7743 3475.7743 1000 -8114.4262 -8114.4262 -8190.8932 -8190.8932 295.9352 295.9352 23340.527 23340.527 -4701.529 -4701.529 Loop time of 16.9526 on 1 procs for 1000 steps with 2000 atoms Performance: 5.097 ns/day, 4.709 hours/ns, 58.988 timesteps/s 42.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.681 | 16.681 | 16.681 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037333 | 0.037333 | 0.037333 | 0.0 | 0.22 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.00 Modify | 0.19976 | 0.19976 | 0.19976 | 0.0 | 1.18 Other | | 0.0344 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336000 ave 336000 max 336000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336000 Ave neighs/atom = 168 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -8114.4262 -8114.4262 -8190.8932 -8190.8932 295.9352 295.9352 23340.527 23340.527 -4701.529 -4701.529 2000 -8112.7031 -8112.7031 -8192.1762 -8192.1762 307.56925 307.56925 23307.949 23307.949 -2237.5548 -2237.5548 Loop time of 18.7669 on 1 procs for 1000 steps with 2000 atoms Performance: 4.604 ns/day, 5.213 hours/ns, 53.285 timesteps/s 39.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.268 | 18.268 | 18.268 | 0.0 | 97.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17689 | 0.17689 | 0.17689 | 0.0 | 0.94 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.28792 | 0.28792 | 0.28792 | 0.0 | 1.53 Other | | 0.03435 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340830 ave 340830 max 340830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340830 Ave neighs/atom = 170.415 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -8112.7031 -8112.7031 -8192.1762 -8192.1762 307.56925 307.56925 23307.949 23307.949 -2237.5548 -2237.5548 3000 -8115.7344 -8115.7344 -8191.5565 -8191.5565 293.43911 293.43911 23288.268 23288.268 -536.16326 -536.16326 Loop time of 17.3439 on 1 procs for 1000 steps with 2000 atoms Performance: 4.982 ns/day, 4.818 hours/ns, 57.657 timesteps/s 42.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.804 | 16.804 | 16.804 | 0.0 | 96.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1973 | 0.1973 | 0.1973 | 0.0 | 1.14 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.22793 | 0.22793 | 0.22793 | 0.0 | 1.31 Other | | 0.1147 | | | 0.66 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340764 ave 340764 max 340764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340764 Ave neighs/atom = 170.382 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -8115.7344 -8115.7344 -8191.5565 -8191.5565 293.43911 293.43911 23288.268 23288.268 -536.16326 -536.16326 4000 -8112.1068 -8112.1068 -8189.7852 -8189.7852 300.62341 300.62341 23290.309 23290.309 -804.85236 -804.85236 Loop time of 18.2592 on 1 procs for 1000 steps with 2000 atoms Performance: 4.732 ns/day, 5.072 hours/ns, 54.767 timesteps/s 41.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.858 | 17.858 | 17.858 | 0.0 | 97.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1384 | 0.1384 | 0.1384 | 0.0 | 0.76 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.18832 | 0.18832 | 0.18832 | 0.0 | 1.03 Other | | 0.0744 | | | 0.41 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340592 ave 340592 max 340592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340592 Ave neighs/atom = 170.296 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -8112.1068 -8112.1068 -8189.7852 -8189.7852 300.62341 300.62341 23290.309 23290.309 -804.85236 -804.85236 5000 -8115.8767 -8115.8767 -8191.8348 -8191.8348 293.96547 293.96547 23311.03 23311.03 -2071.582 -2071.582 Loop time of 18.4618 on 1 procs for 1000 steps with 2000 atoms Performance: 4.680 ns/day, 5.128 hours/ns, 54.166 timesteps/s 40.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.202 | 18.202 | 18.202 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077521 | 0.077521 | 0.077521 | 0.0 | 0.42 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.14763 | 0.14763 | 0.14763 | 0.0 | 0.80 Other | | 0.03424 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340900 ave 340900 max 340900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340900 Ave neighs/atom = 170.45 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 291.365856789826, Press = 2011.23324889293 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -8115.8767 -8115.8767 -8191.8348 -8191.8348 293.96547 293.96547 23311.03 23311.03 -2071.582 -2071.582 6000 -8112.1348 -8112.1348 -8191.18 -8191.18 305.91314 305.91314 23293.326 23293.326 -888.15768 -888.15768 Loop time of 18.4082 on 1 procs for 1000 steps with 2000 atoms Performance: 4.694 ns/day, 5.113 hours/ns, 54.324 timesteps/s 40.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.144 | 18.144 | 18.144 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11768 | 0.11768 | 0.11768 | 0.0 | 0.64 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.1327 | 0.1327 | 0.1327 | 0.0 | 0.72 Other | | 0.01402 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340620 ave 340620 max 340620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340620 Ave neighs/atom = 170.31 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 290.983124462402, Press = 146.706109132578 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -8112.1348 -8112.1348 -8191.18 -8191.18 305.91314 305.91314 23293.326 23293.326 -888.15768 -888.15768 7000 -8115.5521 -8115.5521 -8188.8055 -8188.8055 283.49793 283.49793 23267.274 23267.274 960.23395 960.23395 Loop time of 18.1422 on 1 procs for 1000 steps with 2000 atoms Performance: 4.762 ns/day, 5.040 hours/ns, 55.120 timesteps/s 40.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.707 | 17.707 | 17.707 | 0.0 | 97.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16791 | 0.16791 | 0.16791 | 0.0 | 0.93 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.21336 | 0.21336 | 0.21336 | 0.0 | 1.18 Other | | 0.05391 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340646 ave 340646 max 340646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340646 Ave neighs/atom = 170.323 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 291.70377267451, Press = 69.1369199603824 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -8115.5521 -8115.5521 -8188.8055 -8188.8055 283.49793 283.49793 23267.274 23267.274 960.23395 960.23395 8000 -8114.3976 -8114.3976 -8187.2207 -8187.2207 281.83276 281.83276 23283.878 23283.878 -583.88702 -583.88702 Loop time of 18.1069 on 1 procs for 1000 steps with 2000 atoms Performance: 4.772 ns/day, 5.030 hours/ns, 55.228 timesteps/s 41.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.742 | 17.742 | 17.742 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12765 | 0.12765 | 0.12765 | 0.0 | 0.70 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.20241 | 0.20241 | 0.20241 | 0.0 | 1.12 Other | | 0.0345 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341084 ave 341084 max 341084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341084 Ave neighs/atom = 170.542 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 291.83189682971, Press = 43.5590214480335 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -8114.3976 -8114.3976 -8187.2207 -8187.2207 281.83276 281.83276 23283.878 23283.878 -583.88702 -583.88702 9000 -8111.9461 -8111.9461 -8188.0927 -8188.0927 294.69537 294.69537 23257.045 23257.045 1664.5318 1664.5318 Loop time of 20.7833 on 1 procs for 1000 steps with 2000 atoms Performance: 4.157 ns/day, 5.773 hours/ns, 48.115 timesteps/s 36.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.42 | 20.42 | 20.42 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10727 | 0.10727 | 0.10727 | 0.0 | 0.52 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.20139 | 0.20139 | 0.20139 | 0.0 | 0.97 Other | | 0.05438 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341112 ave 341112 max 341112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341112 Ave neighs/atom = 170.556 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.559662701218, Press = 30.8006124778488 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -8111.9461 -8111.9461 -8188.0927 -8188.0927 294.69537 294.69537 23257.045 23257.045 1664.5318 1664.5318 10000 -8115.2787 -8115.2787 -8186.4601 -8186.4601 275.47945 275.47945 23230.784 23230.784 3501.6332 3501.6332 Loop time of 20.799 on 1 procs for 1000 steps with 2000 atoms Performance: 4.154 ns/day, 5.777 hours/ns, 48.079 timesteps/s 35.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.385 | 20.385 | 20.385 | 0.0 | 98.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11694 | 0.11694 | 0.11694 | 0.0 | 0.56 Output | 0.020584 | 0.020584 | 0.020584 | 0.0 | 0.10 Modify | 0.20245 | 0.20245 | 0.20245 | 0.0 | 0.97 Other | | 0.07371 | | | 0.35 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341178 ave 341178 max 341178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341178 Ave neighs/atom = 170.589 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.532917707327, Press = 30.1426162404564 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -8115.2787 -8115.2787 -8186.4601 -8186.4601 275.47945 275.47945 23230.784 23230.784 3501.6332 3501.6332 11000 -8112.6295 -8112.6295 -8189.6567 -8189.6567 298.10347 298.10347 23221.222 23221.222 4593.6223 4593.6223 Loop time of 21.2131 on 1 procs for 1000 steps with 2000 atoms Performance: 4.073 ns/day, 5.893 hours/ns, 47.141 timesteps/s 35.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.78 | 20.78 | 20.78 | 0.0 | 97.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1771 | 0.1771 | 0.1771 | 0.0 | 0.83 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.21262 | 0.21262 | 0.21262 | 0.0 | 1.00 Other | | 0.04361 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341644 ave 341644 max 341644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341644 Ave neighs/atom = 170.822 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.752911845933, Press = 29.1950131672331 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -8112.6295 -8112.6295 -8189.6567 -8189.6567 298.10347 298.10347 23221.222 23221.222 4593.6223 4593.6223 12000 -8115.6485 -8115.6485 -8188.3035 -8188.3035 281.18256 281.18256 23243.724 23243.724 2634.625 2634.625 Loop time of 21.4463 on 1 procs for 1000 steps with 2000 atoms Performance: 4.029 ns/day, 5.957 hours/ns, 46.628 timesteps/s 34.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.942 | 20.942 | 20.942 | 0.0 | 97.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096977 | 0.096977 | 0.096977 | 0.0 | 0.45 Output | 0.020087 | 0.020087 | 0.020087 | 0.0 | 0.09 Modify | 0.31294 | 0.31294 | 0.31294 | 0.0 | 1.46 Other | | 0.07449 | | | 0.35 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341440 ave 341440 max 341440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341440 Ave neighs/atom = 170.72 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.843274168767, Press = 20.6308207995698 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -8115.6485 -8115.6485 -8188.3035 -8188.3035 281.18256 281.18256 23243.724 23243.724 2634.625 2634.625 13000 -8111.7751 -8111.7751 -8191.9875 -8191.9875 310.43063 310.43063 23253.028 23253.028 2296.0892 2296.0892 Loop time of 20.9625 on 1 procs for 1000 steps with 2000 atoms Performance: 4.122 ns/day, 5.823 hours/ns, 47.704 timesteps/s 35.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.58 | 20.58 | 20.58 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096663 | 0.096663 | 0.096663 | 0.0 | 0.46 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.23219 | 0.23219 | 0.23219 | 0.0 | 1.11 Other | | 0.05406 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341338 ave 341338 max 341338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341338 Ave neighs/atom = 170.669 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.873594364102, Press = 19.1164693062805 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -8111.7751 -8111.7751 -8191.9875 -8191.9875 310.43063 310.43063 23253.028 23253.028 2296.0892 2296.0892 14000 -8118.7869 -8118.7869 -8190.8623 -8190.8623 278.93936 278.93936 23249.957 23249.957 1906.8621 1906.8621 Loop time of 20.4038 on 1 procs for 1000 steps with 2000 atoms Performance: 4.235 ns/day, 5.668 hours/ns, 49.010 timesteps/s 36.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.979 | 19.979 | 19.979 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09746 | 0.09746 | 0.09746 | 0.0 | 0.48 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.28429 | 0.28429 | 0.28429 | 0.0 | 1.39 Other | | 0.04342 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341114 ave 341114 max 341114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341114 Ave neighs/atom = 170.557 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.736860081462, Press = 14.6072049195985 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -8118.7869 -8118.7869 -8190.8623 -8190.8623 278.93936 278.93936 23249.957 23249.957 1906.8621 1906.8621 15000 -8112.6461 -8112.6461 -8188.6804 -8188.6804 294.2605 294.2605 23246.875 23246.875 2482.7616 2482.7616 Loop time of 21.9584 on 1 procs for 1000 steps with 2000 atoms Performance: 3.935 ns/day, 6.100 hours/ns, 45.541 timesteps/s 35.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.527 | 21.527 | 21.527 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059731 | 0.059731 | 0.059731 | 0.0 | 0.27 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.29669 | 0.29669 | 0.29669 | 0.0 | 1.35 Other | | 0.07534 | | | 0.34 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341110 ave 341110 max 341110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341110 Ave neighs/atom = 170.555 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.602073582044, Press = 13.9835856268513 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -8112.6461 -8112.6461 -8188.6804 -8188.6804 294.2605 294.2605 23246.875 23246.875 2482.7616 2482.7616 16000 -8110.3132 -8110.3132 -8187.3325 -8187.3325 298.07258 298.07258 23268.546 23268.546 1147.902 1147.902 Loop time of 20.1596 on 1 procs for 1000 steps with 2000 atoms Performance: 4.286 ns/day, 5.600 hours/ns, 49.604 timesteps/s 37.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.792 | 19.792 | 19.792 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11823 | 0.11823 | 0.11823 | 0.0 | 0.59 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.17459 | 0.17459 | 0.17459 | 0.0 | 0.87 Other | | 0.07435 | | | 0.37 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341254 ave 341254 max 341254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341254 Ave neighs/atom = 170.627 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.595187590618, Press = 10.373862548529 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -8110.3132 -8110.3132 -8187.3325 -8187.3325 298.07258 298.07258 23268.546 23268.546 1147.902 1147.902 17000 -8114.6134 -8114.6134 -8191.2174 -8191.2174 296.46522 296.46522 23278.102 23278.102 121.97477 121.97477 Loop time of 27.1307 on 1 procs for 1000 steps with 2000 atoms Performance: 3.185 ns/day, 7.536 hours/ns, 36.859 timesteps/s 27.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.691 | 26.691 | 26.691 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12664 | 0.12664 | 0.12664 | 0.0 | 0.47 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.29849 | 0.29849 | 0.29849 | 0.0 | 1.10 Other | | 0.01423 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341174 ave 341174 max 341174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341174 Ave neighs/atom = 170.587 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.804486521875, Press = 8.29431074148893 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -8114.6134 -8114.6134 -8191.2174 -8191.2174 296.46522 296.46522 23278.102 23278.102 121.97477 121.97477 18000 -8111.7986 -8111.7986 -8188.3013 -8188.3013 296.0737 296.0737 23264.643 23264.643 1197.9673 1197.9673 Loop time of 27.6601 on 1 procs for 1000 steps with 2000 atoms Performance: 3.124 ns/day, 7.683 hours/ns, 36.153 timesteps/s 27.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.052 | 27.052 | 27.052 | 0.0 | 97.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096962 | 0.096962 | 0.096962 | 0.0 | 0.35 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.46672 | 0.46672 | 0.46672 | 0.0 | 1.69 Other | | 0.04401 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341018 ave 341018 max 341018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341018 Ave neighs/atom = 170.509 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.989829802303, Press = 5.27861778051714 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -8111.7986 -8111.7986 -8188.3013 -8188.3013 296.0737 296.0737 23264.643 23264.643 1197.9673 1197.9673 19000 -8111.9782 -8111.9782 -8187.8734 -8187.8734 293.72198 293.72198 23262.124 23262.124 1293.9794 1293.9794 Loop time of 27.0544 on 1 procs for 1000 steps with 2000 atoms Performance: 3.194 ns/day, 7.515 hours/ns, 36.963 timesteps/s 27.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.529 | 26.529 | 26.529 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18509 | 0.18509 | 0.18509 | 0.0 | 0.68 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 0.32593 | 0.32593 | 0.32593 | 0.0 | 1.20 Other | | 0.01433 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341250 ave 341250 max 341250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341250 Ave neighs/atom = 170.625 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.952760355404, Press = 4.76709561281599 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -8111.9782 -8111.9782 -8187.8734 -8187.8734 293.72198 293.72198 23262.124 23262.124 1293.9794 1293.9794 20000 -8112.5855 -8112.5855 -8189.0166 -8189.0166 295.79621 295.79621 23252.745 23252.745 1967.5559 1967.5559 Loop time of 26.5326 on 1 procs for 1000 steps with 2000 atoms Performance: 3.256 ns/day, 7.370 hours/ns, 37.689 timesteps/s 28.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.108 | 26.108 | 26.108 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11749 | 0.11749 | 0.11749 | 0.0 | 0.44 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.29272 | 0.29272 | 0.29272 | 0.0 | 1.10 Other | | 0.01412 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341146 ave 341146 max 341146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341146 Ave neighs/atom = 170.573 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.978092614948, Press = 6.05111434321097 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -8112.5855 -8112.5855 -8189.0166 -8189.0166 295.79621 295.79621 23252.745 23252.745 1967.5559 1967.5559 21000 -8114.5863 -8114.5863 -8190.0148 -8190.0148 291.91598 291.91598 23255.963 23255.963 2048.2377 2048.2377 Loop time of 26.6034 on 1 procs for 1000 steps with 2000 atoms Performance: 3.248 ns/day, 7.390 hours/ns, 37.589 timesteps/s 28.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.085 | 26.085 | 26.085 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12045 | 0.12045 | 0.12045 | 0.0 | 0.45 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.35378 | 0.35378 | 0.35378 | 0.0 | 1.33 Other | | 0.04413 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341162 ave 341162 max 341162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341162 Ave neighs/atom = 170.581 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.944279467751, Press = 4.49756912349284 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -8114.5863 -8114.5863 -8190.0148 -8190.0148 291.91598 291.91598 23255.963 23255.963 2048.2377 2048.2377 22000 -8117.1789 -8117.1789 -8190.187 -8190.187 282.54889 282.54889 23259.021 23259.021 1393.0227 1393.0227 Loop time of 28.6239 on 1 procs for 1000 steps with 2000 atoms Performance: 3.018 ns/day, 7.951 hours/ns, 34.936 timesteps/s 27.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.064 | 28.064 | 28.064 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098818 | 0.098818 | 0.098818 | 0.0 | 0.35 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.42598 | 0.42598 | 0.42598 | 0.0 | 1.49 Other | | 0.03489 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341138 ave 341138 max 341138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341138 Ave neighs/atom = 170.569 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.924727811004, Press = 4.3093413215782 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -8117.1789 -8117.1789 -8190.187 -8190.187 282.54889 282.54889 23259.021 23259.021 1393.0227 1393.0227 23000 -8112.4847 -8112.4847 -8189.5357 -8189.5357 298.19531 298.19531 23264.894 23264.894 1392.9126 1392.9126 Loop time of 27.583 on 1 procs for 1000 steps with 2000 atoms Performance: 3.132 ns/day, 7.662 hours/ns, 36.254 timesteps/s 28.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.138 | 27.138 | 27.138 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19435 | 0.19435 | 0.19435 | 0.0 | 0.70 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.23582 | 0.23582 | 0.23582 | 0.0 | 0.85 Other | | 0.01468 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341062 ave 341062 max 341062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341062 Ave neighs/atom = 170.531 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.789441001081, Press = 4.68113017035142 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -8112.4847 -8112.4847 -8189.5357 -8189.5357 298.19531 298.19531 23264.894 23264.894 1392.9126 1392.9126 24000 -8117.6971 -8117.6971 -8190.6632 -8190.6632 282.38651 282.38651 23247.334 23247.334 2311.0498 2311.0498 Loop time of 26.5294 on 1 procs for 1000 steps with 2000 atoms Performance: 3.257 ns/day, 7.369 hours/ns, 37.694 timesteps/s 28.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.126 | 26.126 | 26.126 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11735 | 0.11735 | 0.11735 | 0.0 | 0.44 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.24231 | 0.24231 | 0.24231 | 0.0 | 0.91 Other | | 0.04391 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341004 ave 341004 max 341004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341004 Ave neighs/atom = 170.502 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.690009941816, Press = 2.12617913934193 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -8117.6971 -8117.6971 -8190.6632 -8190.6632 282.38651 282.38651 23247.334 23247.334 2311.0498 2311.0498 25000 -8114.6774 -8114.6774 -8190.4805 -8190.4805 293.36606 293.36606 23250.89 23250.89 2132.2031 2132.2031 Loop time of 26.2706 on 1 procs for 1000 steps with 2000 atoms Performance: 3.289 ns/day, 7.297 hours/ns, 38.065 timesteps/s 28.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.736 | 25.736 | 25.736 | 0.0 | 97.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20737 | 0.20737 | 0.20737 | 0.0 | 0.79 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.00 Modify | 0.29305 | 0.29305 | 0.29305 | 0.0 | 1.12 Other | | 0.03399 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341260 ave 341260 max 341260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341260 Ave neighs/atom = 170.63 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.705060538417, Press = 1.36731328600285 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -8114.6774 -8114.6774 -8190.4805 -8190.4805 293.36606 293.36606 23250.89 23250.89 2132.2031 2132.2031 26000 -8108.9751 -8108.9751 -8188.2917 -8188.2917 306.96335 306.96335 23268.674 23268.674 1291.4142 1291.4142 Loop time of 24.9881 on 1 procs for 1000 steps with 2000 atoms Performance: 3.458 ns/day, 6.941 hours/ns, 40.019 timesteps/s 30.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.551 | 24.551 | 24.551 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2075 | 0.2075 | 0.2075 | 0.0 | 0.83 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.21469 | 0.21469 | 0.21469 | 0.0 | 0.86 Other | | 0.0145 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341294 ave 341294 max 341294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341294 Ave neighs/atom = 170.647 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.797611666895, Press = 4.28429916959238 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -8108.9751 -8108.9751 -8188.2917 -8188.2917 306.96335 306.96335 23268.674 23268.674 1291.4142 1291.4142 27000 -8114.6267 -8114.6267 -8189.4118 -8189.4118 289.42613 289.42613 23277.801 23277.801 285.54447 285.54447 Loop time of 25.4928 on 1 procs for 1000 steps with 2000 atoms Performance: 3.389 ns/day, 7.081 hours/ns, 39.227 timesteps/s 29.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.068 | 25.068 | 25.068 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056722 | 0.056722 | 0.056722 | 0.0 | 0.22 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.304 | 0.304 | 0.304 | 0.0 | 1.19 Other | | 0.06387 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341022 ave 341022 max 341022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341022 Ave neighs/atom = 170.511 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.900567252429, Press = 4.7628025677503 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -8114.6267 -8114.6267 -8189.4118 -8189.4118 289.42613 289.42613 23277.801 23277.801 285.54447 285.54447 28000 -8110.6018 -8110.6018 -8186.4191 -8186.4191 293.42096 293.42096 23297.797 23297.797 -929.50846 -929.50846 Loop time of 24.6307 on 1 procs for 1000 steps with 2000 atoms Performance: 3.508 ns/day, 6.842 hours/ns, 40.600 timesteps/s 30.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.146 | 24.146 | 24.146 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11703 | 0.11703 | 0.11703 | 0.0 | 0.48 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.35317 | 0.35317 | 0.35317 | 0.0 | 1.43 Other | | 0.01416 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340892 ave 340892 max 340892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340892 Ave neighs/atom = 170.446 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.016045709721, Press = 4.06406780318054 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -8110.6018 -8110.6018 -8186.4191 -8186.4191 293.42096 293.42096 23297.797 23297.797 -929.50846 -929.50846 29000 -8115.3827 -8115.3827 -8191.243 -8191.243 293.58734 293.58734 23312.678 23312.678 -2217.2 -2217.2 Loop time of 23.7903 on 1 procs for 1000 steps with 2000 atoms Performance: 3.632 ns/day, 6.608 hours/ns, 42.034 timesteps/s 31.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.315 | 23.315 | 23.315 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067122 | 0.067122 | 0.067122 | 0.0 | 0.28 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.354 | 0.354 | 0.354 | 0.0 | 1.49 Other | | 0.05441 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340856 ave 340856 max 340856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340856 Ave neighs/atom = 170.428 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.08057120938, Press = 5.09640182117961 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -8115.3827 -8115.3827 -8191.243 -8191.243 293.58734 293.58734 23312.678 23312.678 -2217.2 -2217.2 30000 -8114.3964 -8114.3964 -8189.2475 -8189.2475 289.68179 289.68179 23328.23 23328.23 -3404.5153 -3404.5153 Loop time of 23.1264 on 1 procs for 1000 steps with 2000 atoms Performance: 3.736 ns/day, 6.424 hours/ns, 43.241 timesteps/s 32.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.67 | 22.67 | 22.67 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11836 | 0.11836 | 0.11836 | 0.0 | 0.51 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.32379 | 0.32379 | 0.32379 | 0.0 | 1.40 Other | | 0.01397 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340726 ave 340726 max 340726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340726 Ave neighs/atom = 170.363 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.112866214387, Press = 4.09510159995489 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -8114.3964 -8114.3964 -8189.2475 -8189.2475 289.68179 289.68179 23328.23 23328.23 -3404.5153 -3404.5153 31000 -8113.8146 -8113.8146 -8191.7718 -8191.7718 301.70237 301.70237 23329.503 23329.503 -3378.708 -3378.708 Loop time of 21.3636 on 1 procs for 1000 steps with 2000 atoms Performance: 4.044 ns/day, 5.934 hours/ns, 46.809 timesteps/s 35.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.04 | 21.04 | 21.04 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076913 | 0.076913 | 0.076913 | 0.0 | 0.36 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.23287 | 0.23287 | 0.23287 | 0.0 | 1.09 Other | | 0.01418 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340566 ave 340566 max 340566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340566 Ave neighs/atom = 170.283 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.154016833707, Press = 3.71622657599006 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -8113.8146 -8113.8146 -8191.7718 -8191.7718 301.70237 301.70237 23329.503 23329.503 -3378.708 -3378.708 32000 -8109.4809 -8109.4809 -8185.5491 -8185.5491 294.39184 294.39184 23316.265 23316.265 -2235.8042 -2235.8042 Loop time of 22.7147 on 1 procs for 1000 steps with 2000 atoms Performance: 3.804 ns/day, 6.310 hours/ns, 44.024 timesteps/s 34.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.161 | 22.161 | 22.161 | 0.0 | 97.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20811 | 0.20811 | 0.20811 | 0.0 | 0.92 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.31075 | 0.31075 | 0.31075 | 0.0 | 1.37 Other | | 0.03468 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340432 ave 340432 max 340432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340432 Ave neighs/atom = 170.216 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.211641426553, Press = 3.92342175765164 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -8109.4809 -8109.4809 -8185.5491 -8185.5491 294.39184 294.39184 23316.265 23316.265 -2235.8042 -2235.8042 33000 -8116.2798 -8116.2798 -8191.6427 -8191.6427 291.662 291.662 23308.389 23308.389 -1933.7882 -1933.7882 Loop time of 22.7773 on 1 procs for 1000 steps with 2000 atoms Performance: 3.793 ns/day, 6.327 hours/ns, 43.903 timesteps/s 35.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.299 | 22.299 | 22.299 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10001 | 0.10001 | 0.10001 | 0.0 | 0.44 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.3056 | 0.3056 | 0.3056 | 0.0 | 1.34 Other | | 0.07277 | | | 0.32 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340888 ave 340888 max 340888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340888 Ave neighs/atom = 170.444 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.244423966098, Press = 3.40353516935044 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -8116.2798 -8116.2798 -8191.6427 -8191.6427 291.662 291.662 23308.389 23308.389 -1933.7882 -1933.7882 34000 -8111.7319 -8111.7319 -8187.1065 -8187.1065 291.7072 291.7072 23308.45 23308.45 -1764.8626 -1764.8626 Loop time of 21.9664 on 1 procs for 1000 steps with 2000 atoms Performance: 3.933 ns/day, 6.102 hours/ns, 45.524 timesteps/s 35.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.594 | 21.594 | 21.594 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059415 | 0.059415 | 0.059415 | 0.0 | 0.27 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.27859 | 0.27859 | 0.27859 | 0.0 | 1.27 Other | | 0.03486 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340766 ave 340766 max 340766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340766 Ave neighs/atom = 170.383 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.219672120349, Press = 3.61514360670021 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -8111.7319 -8111.7319 -8187.1065 -8187.1065 291.7072 291.7072 23308.45 23308.45 -1764.8626 -1764.8626 35000 -8114.7685 -8114.7685 -8189.4249 -8189.4249 288.92792 288.92792 23298.312 23298.312 -1166.6901 -1166.6901 Loop time of 20.0066 on 1 procs for 1000 steps with 2000 atoms Performance: 4.319 ns/day, 5.557 hours/ns, 49.984 timesteps/s 37.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.762 | 19.762 | 19.762 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097148 | 0.097148 | 0.097148 | 0.0 | 0.49 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.1331 | 0.1331 | 0.1331 | 0.0 | 0.67 Other | | 0.01409 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340874 ave 340874 max 340874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340874 Ave neighs/atom = 170.437 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.256162538515, Press = 2.82409225548433 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -8114.7685 -8114.7685 -8189.4249 -8189.4249 288.92792 288.92792 23298.312 23298.312 -1166.6901 -1166.6901 36000 -8111.7153 -8111.7153 -8188.5617 -8188.5617 297.40339 297.40339 23293.358 23293.358 -751.99038 -751.99038 Loop time of 20.3373 on 1 procs for 1000 steps with 2000 atoms Performance: 4.248 ns/day, 5.649 hours/ns, 49.171 timesteps/s 38.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.928 | 19.928 | 19.928 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07828 | 0.07828 | 0.07828 | 0.0 | 0.38 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.29534 | 0.29534 | 0.29534 | 0.0 | 1.45 Other | | 0.03552 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340790 ave 340790 max 340790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340790 Ave neighs/atom = 170.395 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.336059092871, Press = 2.42318036637402 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -8111.7153 -8111.7153 -8188.5617 -8188.5617 297.40339 297.40339 23293.358 23293.358 -751.99038 -751.99038 37000 -8115.5406 -8115.5406 -8190.6238 -8190.6238 290.57973 290.57973 23289.682 23289.682 -241.67158 -241.67158 Loop time of 21.9332 on 1 procs for 1000 steps with 2000 atoms Performance: 3.939 ns/day, 6.093 hours/ns, 45.593 timesteps/s 37.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.505 | 21.505 | 21.505 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12606 | 0.12606 | 0.12606 | 0.0 | 0.57 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.22592 | 0.22592 | 0.22592 | 0.0 | 1.03 Other | | 0.07649 | | | 0.35 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340890 ave 340890 max 340890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340890 Ave neighs/atom = 170.445 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.326081019761, Press = 1.71920634357407 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -8115.5406 -8115.5406 -8190.6238 -8190.6238 290.57973 290.57973 23289.682 23289.682 -241.67158 -241.67158 38000 -8110.9351 -8110.9351 -8189.3839 -8189.3839 303.60483 303.60483 23283.453 23283.453 61.114814 61.114814 Loop time of 20.5605 on 1 procs for 1000 steps with 2000 atoms Performance: 4.202 ns/day, 5.711 hours/ns, 48.637 timesteps/s 36.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.185 | 20.185 | 20.185 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096807 | 0.096807 | 0.096807 | 0.0 | 0.47 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.24376 | 0.24376 | 0.24376 | 0.0 | 1.19 Other | | 0.03458 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340828 ave 340828 max 340828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340828 Ave neighs/atom = 170.414 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.343725720352, Press = 0.456700149266226 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -8110.9351 -8110.9351 -8189.3839 -8189.3839 303.60483 303.60483 23283.453 23283.453 61.114814 61.114814 39000 -8114.6534 -8114.6534 -8188.3904 -8188.3904 285.36979 285.36979 23274.059 23274.059 594.97129 594.97129 Loop time of 22.5253 on 1 procs for 1000 steps with 2000 atoms Performance: 3.836 ns/day, 6.257 hours/ns, 44.394 timesteps/s 33.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.141 | 22.141 | 22.141 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076542 | 0.076542 | 0.076542 | 0.0 | 0.34 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.2734 | 0.2734 | 0.2734 | 0.0 | 1.21 Other | | 0.03404 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340926 ave 340926 max 340926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340926 Ave neighs/atom = 170.463 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.366319095951, Press = 1.19269418809403 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -8114.6534 -8114.6534 -8188.3904 -8188.3904 285.36979 285.36979 23274.059 23274.059 594.97129 594.97129 40000 -8112.7289 -8112.7289 -8189.4509 -8189.4509 296.92206 296.92206 23263.4 23263.4 1497.8474 1497.8474 Loop time of 24.0304 on 1 procs for 1000 steps with 2000 atoms Performance: 3.595 ns/day, 6.675 hours/ns, 41.614 timesteps/s 30.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.502 | 23.502 | 23.502 | 0.0 | 97.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15745 | 0.15745 | 0.15745 | 0.0 | 0.66 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.26665 | 0.26665 | 0.26665 | 0.0 | 1.11 Other | | 0.104 | | | 0.43 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341018 ave 341018 max 341018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341018 Ave neighs/atom = 170.509 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.429188003476, Press = 2.36271081218626 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -8112.7289 -8112.7289 -8189.4509 -8189.4509 296.92206 296.92206 23263.4 23263.4 1497.8474 1497.8474 41000 -8111.8743 -8111.8743 -8189.556 -8189.556 300.63626 300.63626 23265.359 23265.359 1187.4109 1187.4109 Loop time of 21.8932 on 1 procs for 1000 steps with 2000 atoms Performance: 3.946 ns/day, 6.081 hours/ns, 45.676 timesteps/s 33.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.441 | 21.441 | 21.441 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13632 | 0.13632 | 0.13632 | 0.0 | 0.62 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.30192 | 0.30192 | 0.30192 | 0.0 | 1.38 Other | | 0.01368 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341146 ave 341146 max 341146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341146 Ave neighs/atom = 170.573 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.401768634084, Press = 2.9685839395116 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -8111.8743 -8111.8743 -8189.556 -8189.556 300.63626 300.63626 23265.359 23265.359 1187.4109 1187.4109 42000 -8112.6907 -8112.6907 -8188.4546 -8188.4546 293.21408 293.21408 23259.84 23259.84 1723.2323 1723.2323 Loop time of 22.1479 on 1 procs for 1000 steps with 2000 atoms Performance: 3.901 ns/day, 6.152 hours/ns, 45.151 timesteps/s 33.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.725 | 21.725 | 21.725 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096592 | 0.096592 | 0.096592 | 0.0 | 0.44 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.31232 | 0.31232 | 0.31232 | 0.0 | 1.41 Other | | 0.01359 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341066 ave 341066 max 341066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341066 Ave neighs/atom = 170.533 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.446260969683, Press = 2.49953118719537 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -8112.6907 -8112.6907 -8188.4546 -8188.4546 293.21408 293.21408 23259.84 23259.84 1723.2323 1723.2323 43000 -8115.2454 -8115.2454 -8189.3427 -8189.3427 286.76422 286.76422 23245.667 23245.667 2594.1122 2594.1122 Loop time of 21.632 on 1 procs for 1000 steps with 2000 atoms Performance: 3.994 ns/day, 6.009 hours/ns, 46.228 timesteps/s 34.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.164 | 21.164 | 21.164 | 0.0 | 97.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10161 | 0.10161 | 0.10161 | 0.0 | 0.47 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.29209 | 0.29209 | 0.29209 | 0.0 | 1.35 Other | | 0.07382 | | | 0.34 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341346 ave 341346 max 341346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341346 Ave neighs/atom = 170.673 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.458644384889, Press = 2.561068642604 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -8115.2454 -8115.2454 -8189.3427 -8189.3427 286.76422 286.76422 23245.667 23245.667 2594.1122 2594.1122 44000 -8109.8785 -8109.8785 -8189.3819 -8189.3819 307.68637 307.68637 23238.843 23238.843 3337.9858 3337.9858 Loop time of 21.4068 on 1 procs for 1000 steps with 2000 atoms Performance: 4.036 ns/day, 5.946 hours/ns, 46.714 timesteps/s 34.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.907 | 20.907 | 20.907 | 0.0 | 97.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11632 | 0.11632 | 0.11632 | 0.0 | 0.54 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.34984 | 0.34984 | 0.34984 | 0.0 | 1.63 Other | | 0.03409 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341272 ave 341272 max 341272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341272 Ave neighs/atom = 170.636 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.471603810671, Press = 3.04253674673392 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -8109.8785 -8109.8785 -8189.3819 -8189.3819 307.68637 307.68637 23238.843 23238.843 3337.9858 3337.9858 45000 -8114.191 -8114.191 -8190.3191 -8190.3191 294.62351 294.62351 23267.605 23267.605 985.62483 985.62483 Loop time of 21.5504 on 1 procs for 1000 steps with 2000 atoms Performance: 4.009 ns/day, 5.986 hours/ns, 46.403 timesteps/s 34.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.088 | 21.088 | 21.088 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11615 | 0.11615 | 0.11615 | 0.0 | 0.54 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.29209 | 0.29209 | 0.29209 | 0.0 | 1.36 Other | | 0.05374 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341306 ave 341306 max 341306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341306 Ave neighs/atom = 170.653 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.526576981539, Press = 2.6014903374782 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -8114.191 -8114.191 -8190.3191 -8190.3191 294.62351 294.62351 23267.605 23267.605 985.62483 985.62483 46000 -8113.0658 -8113.0658 -8189.8706 -8189.8706 297.24254 297.24254 23271.943 23271.943 553.25762 553.25762 Loop time of 20.6713 on 1 procs for 1000 steps with 2000 atoms Performance: 4.180 ns/day, 5.742 hours/ns, 48.376 timesteps/s 35.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.272 | 20.272 | 20.272 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097211 | 0.097211 | 0.097211 | 0.0 | 0.47 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.26797 | 0.26797 | 0.26797 | 0.0 | 1.30 Other | | 0.03369 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341018 ave 341018 max 341018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341018 Ave neighs/atom = 170.509 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.502314815925, Press = 2.265065573102 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -8113.0658 -8113.0658 -8189.8706 -8189.8706 297.24254 297.24254 23271.943 23271.943 553.25762 553.25762 47000 -8116.9268 -8116.9268 -8193.5746 -8193.5746 296.63487 296.63487 23252.113 23252.113 2023.2021 2023.2021 Loop time of 20.0851 on 1 procs for 1000 steps with 2000 atoms Performance: 4.302 ns/day, 5.579 hours/ns, 49.788 timesteps/s 36.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.762 | 19.762 | 19.762 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056429 | 0.056429 | 0.056429 | 0.0 | 0.28 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.21258 | 0.21258 | 0.21258 | 0.0 | 1.06 Other | | 0.05375 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341100 ave 341100 max 341100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341100 Ave neighs/atom = 170.55 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.453793516327, Press = 2.78393999668435 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -8116.9268 -8116.9268 -8193.5746 -8193.5746 296.63487 296.63487 23252.113 23252.113 2023.2021 2023.2021 48000 -8113.0297 -8113.0297 -8190.4068 -8190.4068 299.45741 299.45741 23252.591 23252.591 2131.791 2131.791 Loop time of 19.6575 on 1 procs for 1000 steps with 2000 atoms Performance: 4.395 ns/day, 5.460 hours/ns, 50.871 timesteps/s 37.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.334 | 19.334 | 19.334 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097334 | 0.097334 | 0.097334 | 0.0 | 0.50 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.17241 | 0.17241 | 0.17241 | 0.0 | 0.88 Other | | 0.05353 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341004 ave 341004 max 341004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341004 Ave neighs/atom = 170.502 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.390323669372, Press = 2.83846904137597 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -8113.0297 -8113.0297 -8190.4068 -8190.4068 299.45741 299.45741 23252.591 23252.591 2131.791 2131.791 49000 -8116.7658 -8116.7658 -8188.5506 -8188.5506 277.81446 277.81446 23221.168 23221.168 4067.8971 4067.8971 Loop time of 20.5516 on 1 procs for 1000 steps with 2000 atoms Performance: 4.204 ns/day, 5.709 hours/ns, 48.658 timesteps/s 36.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.136 | 20.136 | 20.136 | 0.0 | 97.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1361 | 0.1361 | 0.1361 | 0.0 | 0.66 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.26561 | 0.26561 | 0.26561 | 0.0 | 1.29 Other | | 0.01347 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341104 ave 341104 max 341104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341104 Ave neighs/atom = 170.552 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.359411684358, Press = 3.43168560115055 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -8116.7658 -8116.7658 -8188.5506 -8188.5506 277.81446 277.81446 23221.168 23221.168 4067.8971 4067.8971 50000 -8115.079 -8115.079 -8188.8752 -8188.8752 285.5991 285.5991 23223.074 23223.074 4131.4478 4131.4478 Loop time of 22.0787 on 1 procs for 1000 steps with 2000 atoms Performance: 3.913 ns/day, 6.133 hours/ns, 45.293 timesteps/s 34.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.774 | 21.774 | 21.774 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076787 | 0.076787 | 0.076787 | 0.0 | 0.35 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.21338 | 0.21338 | 0.21338 | 0.0 | 0.97 Other | | 0.01439 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341572 ave 341572 max 341572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341572 Ave neighs/atom = 170.786 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.375403133433, Press = 3.12520869261597 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -8115.079 -8115.079 -8188.8752 -8188.8752 285.5991 285.5991 23223.074 23223.074 4131.4478 4131.4478 51000 -8110.4912 -8110.4912 -8187.2137 -8187.2137 296.92397 296.92397 23251.342 23251.342 2190.8414 2190.8414 Loop time of 21.3485 on 1 procs for 1000 steps with 2000 atoms Performance: 4.047 ns/day, 5.930 hours/ns, 46.842 timesteps/s 34.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.829 | 20.829 | 20.829 | 0.0 | 97.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056758 | 0.056758 | 0.056758 | 0.0 | 0.27 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.41832 | 0.41832 | 0.41832 | 0.0 | 1.96 Other | | 0.04401 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341502 ave 341502 max 341502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341502 Ave neighs/atom = 170.751 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.387792367246, Press = 3.47803504914553 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -8110.4912 -8110.4912 -8187.2137 -8187.2137 296.92397 296.92397 23251.342 23251.342 2190.8414 2190.8414 52000 -8114.8155 -8114.8155 -8190.1942 -8190.1942 291.72333 291.72333 23284.647 23284.647 -454.87848 -454.87848 Loop time of 20.6838 on 1 procs for 1000 steps with 2000 atoms Performance: 4.177 ns/day, 5.745 hours/ns, 48.347 timesteps/s 35.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.422 | 20.422 | 20.422 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055471 | 0.055471 | 0.055471 | 0.0 | 0.27 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.19307 | 0.19307 | 0.19307 | 0.0 | 0.93 Other | | 0.01359 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341208 ave 341208 max 341208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341208 Ave neighs/atom = 170.604 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.42868296747, Press = 3.03227958931992 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -8114.8155 -8114.8155 -8190.1942 -8190.1942 291.72333 291.72333 23284.647 23284.647 -454.87848 -454.87848 53000 -8112.4135 -8112.4135 -8188.0618 -8188.0618 292.76681 292.76681 23283.988 23283.988 163.76827 163.76827 Loop time of 20.648 on 1 procs for 1000 steps with 2000 atoms Performance: 4.184 ns/day, 5.736 hours/ns, 48.431 timesteps/s 35.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.147 | 20.147 | 20.147 | 0.0 | 97.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15459 | 0.15459 | 0.15459 | 0.0 | 0.75 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.2727 | 0.2727 | 0.2727 | 0.0 | 1.32 Other | | 0.07369 | | | 0.36 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341114 ave 341114 max 341114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341114 Ave neighs/atom = 170.557 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.454845890504, Press = 2.12510375612012 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -8112.4135 -8112.4135 -8188.0618 -8188.0618 292.76681 292.76681 23283.988 23283.988 163.76827 163.76827 54000 -8113.545 -8113.545 -8189.3612 -8189.3612 293.41661 293.41661 23298.062 23298.062 -1091.7927 -1091.7927 Loop time of 20.4904 on 1 procs for 1000 steps with 2000 atoms Performance: 4.217 ns/day, 5.692 hours/ns, 48.803 timesteps/s 37.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.105 | 20.105 | 20.105 | 0.0 | 98.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093929 | 0.093929 | 0.093929 | 0.0 | 0.46 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.27737 | 0.27737 | 0.27737 | 0.0 | 1.35 Other | | 0.01391 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341104 ave 341104 max 341104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341104 Ave neighs/atom = 170.552 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.405229678825, Press = 1.545803378576 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -8113.545 -8113.545 -8189.3612 -8189.3612 293.41661 293.41661 23298.062 23298.062 -1091.7927 -1091.7927 55000 -8117.3654 -8117.3654 -8190.2243 -8190.2243 281.97145 281.97145 23309.618 23309.618 -2291.3471 -2291.3471 Loop time of 19.4577 on 1 procs for 1000 steps with 2000 atoms Performance: 4.440 ns/day, 5.405 hours/ns, 51.394 timesteps/s 37.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.056 | 19.056 | 19.056 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06657 | 0.06657 | 0.06657 | 0.0 | 0.34 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.28126 | 0.28126 | 0.28126 | 0.0 | 1.45 Other | | 0.05394 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340904 ave 340904 max 340904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340904 Ave neighs/atom = 170.452 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.378435958859, Press = 1.04760511285823 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -8117.3654 -8117.3654 -8190.2243 -8190.2243 281.97145 281.97145 23309.618 23309.618 -2291.3471 -2291.3471 56000 -8114.2599 -8114.2599 -8189.9741 -8189.9741 293.02195 293.02195 23304.061 23304.061 -1735.5374 -1735.5374 Loop time of 19.6841 on 1 procs for 1000 steps with 2000 atoms Performance: 4.389 ns/day, 5.468 hours/ns, 50.802 timesteps/s 37.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.291 | 19.291 | 19.291 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095991 | 0.095991 | 0.095991 | 0.0 | 0.49 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.2036 | 0.2036 | 0.2036 | 0.0 | 1.03 Other | | 0.09379 | | | 0.48 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340874 ave 340874 max 340874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340874 Ave neighs/atom = 170.437 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.388022907691, Press = 0.965202250320888 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -8114.2599 -8114.2599 -8189.9741 -8189.9741 293.02195 293.02195 23304.061 23304.061 -1735.5374 -1735.5374 57000 -8110.7758 -8110.7758 -8190.0657 -8190.0657 306.85996 306.85996 23292.682 23292.682 -775.87119 -775.87119 Loop time of 18.3874 on 1 procs for 1000 steps with 2000 atoms Performance: 4.699 ns/day, 5.108 hours/ns, 54.385 timesteps/s 39.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.108 | 18.108 | 18.108 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056345 | 0.056345 | 0.056345 | 0.0 | 0.31 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.20931 | 0.20931 | 0.20931 | 0.0 | 1.14 Other | | 0.01359 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340852 ave 340852 max 340852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340852 Ave neighs/atom = 170.426 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.411873611073, Press = 1.11439825022744 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -8110.7758 -8110.7758 -8190.0657 -8190.0657 306.85996 306.85996 23292.682 23292.682 -775.87119 -775.87119 58000 -8115.3581 -8115.3581 -8190.5858 -8190.5858 291.13909 291.13909 23286.622 23286.622 -494.5531 -494.5531 Loop time of 17.3326 on 1 procs for 1000 steps with 2000 atoms Performance: 4.985 ns/day, 4.815 hours/ns, 57.695 timesteps/s 42.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.131 | 17.131 | 17.131 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035849 | 0.035849 | 0.035849 | 0.0 | 0.21 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.15151 | 0.15151 | 0.15151 | 0.0 | 0.87 Other | | 0.01382 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340890 ave 340890 max 340890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340890 Ave neighs/atom = 170.445 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.450494403496, Press = 1.71653177963639 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -8115.3581 -8115.3581 -8190.5858 -8190.5858 291.13909 291.13909 23286.622 23286.622 -494.5531 -494.5531 59000 -8112.2486 -8112.2486 -8186.8121 -8186.8121 288.56831 288.56831 23286.913 23286.913 -442.0645 -442.0645 Loop time of 16.2973 on 1 procs for 1000 steps with 2000 atoms Performance: 5.301 ns/day, 4.527 hours/ns, 61.360 timesteps/s 45.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.905 | 15.905 | 15.905 | 0.0 | 97.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11664 | 0.11664 | 0.11664 | 0.0 | 0.72 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.24187 | 0.24187 | 0.24187 | 0.0 | 1.48 Other | | 0.03369 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340838 ave 340838 max 340838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340838 Ave neighs/atom = 170.419 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.481195930282, Press = 1.90175519981616 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -8112.2486 -8112.2486 -8186.8121 -8186.8121 288.56831 288.56831 23286.913 23286.913 -442.0645 -442.0645 60000 -8112.8591 -8112.8591 -8190.7001 -8190.7001 301.25277 301.25277 23288.126 23288.126 -540.64001 -540.64001 Loop time of 16.0991 on 1 procs for 1000 steps with 2000 atoms Performance: 5.367 ns/day, 4.472 hours/ns, 62.115 timesteps/s 45.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.738 | 15.738 | 15.738 | 0.0 | 97.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096218 | 0.096218 | 0.096218 | 0.0 | 0.60 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.2312 | 0.2312 | 0.2312 | 0.0 | 1.44 Other | | 0.03363 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341126 ave 341126 max 341126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341126 Ave neighs/atom = 170.563 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.459773847009, Press = 1.67634839984355 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -8112.8591 -8112.8591 -8190.7001 -8190.7001 301.25277 301.25277 23288.126 23288.126 -540.64001 -540.64001 61000 -8114.9632 -8114.9632 -8190.6993 -8190.6993 293.1066 293.1066 23293.302 23293.302 -876.82067 -876.82067 Loop time of 15.9908 on 1 procs for 1000 steps with 2000 atoms Performance: 5.403 ns/day, 4.442 hours/ns, 62.536 timesteps/s 45.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.749 | 15.749 | 15.749 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077023 | 0.077023 | 0.077023 | 0.0 | 0.48 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.1508 | 0.1508 | 0.1508 | 0.0 | 0.94 Other | | 0.01358 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340852 ave 340852 max 340852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340852 Ave neighs/atom = 170.426 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.45010292889, Press = 1.04003444503031 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -8114.9632 -8114.9632 -8190.6993 -8190.6993 293.1066 293.1066 23293.302 23293.302 -876.82067 -876.82067 62000 -8111.8899 -8111.8899 -8189.026 -8189.026 298.52459 298.52459 23298.282 23298.282 -951.96456 -951.96456 Loop time of 16.3965 on 1 procs for 1000 steps with 2000 atoms Performance: 5.269 ns/day, 4.555 hours/ns, 60.989 timesteps/s 44.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.094 | 16.094 | 16.094 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11645 | 0.11645 | 0.11645 | 0.0 | 0.71 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.15225 | 0.15225 | 0.15225 | 0.0 | 0.93 Other | | 0.03346 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340852 ave 340852 max 340852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340852 Ave neighs/atom = 170.426 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.447793968135, Press = 0.726882443046151 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -8111.8899 -8111.8899 -8189.026 -8189.026 298.52459 298.52459 23298.282 23298.282 -951.96456 -951.96456 63000 -8115.6233 -8115.6233 -8190.6281 -8190.6281 290.27635 290.27635 23286.789 23286.789 -337.64897 -337.64897 Loop time of 15.5863 on 1 procs for 1000 steps with 2000 atoms Performance: 5.543 ns/day, 4.330 hours/ns, 64.159 timesteps/s 46.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.262 | 15.262 | 15.262 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11647 | 0.11647 | 0.11647 | 0.0 | 0.75 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.19408 | 0.19408 | 0.19408 | 0.0 | 1.25 Other | | 0.0137 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340798 ave 340798 max 340798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340798 Ave neighs/atom = 170.399 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.459860119892, Press = 0.667615863033254 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -8115.6233 -8115.6233 -8190.6281 -8190.6281 290.27635 290.27635 23286.789 23286.789 -337.64897 -337.64897 64000 -8109.1313 -8109.1313 -8187.5359 -8187.5359 303.43419 303.43419 23296.889 23296.889 -929.90878 -929.90878 Loop time of 14.3684 on 1 procs for 1000 steps with 2000 atoms Performance: 6.013 ns/day, 3.991 hours/ns, 69.597 timesteps/s 50.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.038 | 14.038 | 14.038 | 0.0 | 97.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075881 | 0.075881 | 0.075881 | 0.0 | 0.53 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.24138 | 0.24138 | 0.24138 | 0.0 | 1.68 Other | | 0.01352 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340830 ave 340830 max 340830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340830 Ave neighs/atom = 170.415 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.469905487185, Press = 0.874028409818087 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -8109.1313 -8109.1313 -8187.5359 -8187.5359 303.43419 303.43419 23296.889 23296.889 -929.90878 -929.90878 65000 -8115.4527 -8115.4527 -8189.8553 -8189.8553 287.9456 287.9456 23267.104 23267.104 895.80338 895.80338 Loop time of 14.6156 on 1 procs for 1000 steps with 2000 atoms Performance: 5.911 ns/day, 4.060 hours/ns, 68.420 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.316 | 14.316 | 14.316 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11288 | 0.11288 | 0.11288 | 0.0 | 0.77 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.17323 | 0.17323 | 0.17323 | 0.0 | 1.19 Other | | 0.01389 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340946 ave 340946 max 340946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340946 Ave neighs/atom = 170.473 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.495982546673, Press = 0.787930647582274 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -8115.4527 -8115.4527 -8189.8553 -8189.8553 287.9456 287.9456 23267.104 23267.104 895.80338 895.80338 66000 -8112.6686 -8112.6686 -8189.7596 -8189.7596 298.35013 298.35013 23261.799 23261.799 1400.2691 1400.2691 Loop time of 14.6642 on 1 procs for 1000 steps with 2000 atoms Performance: 5.892 ns/day, 4.073 hours/ns, 68.193 timesteps/s 49.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.311 | 14.311 | 14.311 | 0.0 | 97.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11586 | 0.11586 | 0.11586 | 0.0 | 0.79 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.20338 | 0.20338 | 0.20338 | 0.0 | 1.39 Other | | 0.03364 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341002 ave 341002 max 341002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341002 Ave neighs/atom = 170.501 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.492175963481, Press = 0.92793316769258 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -8112.6686 -8112.6686 -8189.7596 -8189.7596 298.35013 298.35013 23261.799 23261.799 1400.2691 1400.2691 67000 -8113.5555 -8113.5555 -8189.9081 -8189.9081 295.49244 295.49244 23267.641 23267.641 1063.6473 1063.6473 Loop time of 14.7092 on 1 procs for 1000 steps with 2000 atoms Performance: 5.874 ns/day, 4.086 hours/ns, 67.985 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.416 | 14.416 | 14.416 | 0.0 | 98.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076414 | 0.076414 | 0.076414 | 0.0 | 0.52 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.20261 | 0.20261 | 0.20261 | 0.0 | 1.38 Other | | 0.01363 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341192 ave 341192 max 341192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341192 Ave neighs/atom = 170.596 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.478480993233, Press = 0.802811655407144 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -8113.5555 -8113.5555 -8189.9081 -8189.9081 295.49244 295.49244 23267.641 23267.641 1063.6473 1063.6473 68000 -8114.6376 -8114.6376 -8189.4372 -8189.4372 289.48218 289.48218 23271.107 23271.107 677.685 677.685 Loop time of 14.6206 on 1 procs for 1000 steps with 2000 atoms Performance: 5.909 ns/day, 4.061 hours/ns, 68.396 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.4 | 14.4 | 14.4 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036066 | 0.036066 | 0.036066 | 0.0 | 0.25 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.17131 | 0.17131 | 0.17131 | 0.0 | 1.17 Other | | 0.01372 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341088 ave 341088 max 341088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341088 Ave neighs/atom = 170.544 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.439967239772, Press = 1.41565362909443 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -8114.6376 -8114.6376 -8189.4372 -8189.4372 289.48218 289.48218 23271.107 23271.107 677.685 677.685 69000 -8111.237 -8111.237 -8186.7864 -8186.7864 292.38409 292.38409 23275.618 23275.618 529.77619 529.77619 Loop time of 14.266 on 1 procs for 1000 steps with 2000 atoms Performance: 6.056 ns/day, 3.963 hours/ns, 70.097 timesteps/s 51.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.984 | 13.984 | 13.984 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056347 | 0.056347 | 0.056347 | 0.0 | 0.39 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.00 Modify | 0.21225 | 0.21225 | 0.21225 | 0.0 | 1.49 Other | | 0.01347 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341000 ave 341000 max 341000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341000 Ave neighs/atom = 170.5 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.440458044896, Press = 1.64915732868782 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -8111.237 -8111.237 -8186.7864 -8186.7864 292.38409 292.38409 23275.618 23275.618 529.77619 529.77619 70000 -8113.8387 -8113.8387 -8188.5615 -8188.5615 289.18471 289.18471 23270.099 23270.099 1141.5647 1141.5647 Loop time of 13.906 on 1 procs for 1000 steps with 2000 atoms Performance: 6.213 ns/day, 3.863 hours/ns, 71.911 timesteps/s 52.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.721 | 13.721 | 13.721 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036057 | 0.036057 | 0.036057 | 0.0 | 0.26 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.13554 | 0.13554 | 0.13554 | 0.0 | 0.97 Other | | 0.01334 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341056 ave 341056 max 341056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341056 Ave neighs/atom = 170.528 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.443432430798, Press = 1.96068125236087 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -8113.8387 -8113.8387 -8188.5615 -8188.5615 289.18471 289.18471 23270.099 23270.099 1141.5647 1141.5647 71000 -8115.4958 -8115.4958 -8189.2406 -8189.2406 285.40004 285.40004 23264.918 23264.918 1093.266 1093.266 Loop time of 14.2976 on 1 procs for 1000 steps with 2000 atoms Performance: 6.043 ns/day, 3.972 hours/ns, 69.942 timesteps/s 51.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.036 | 14.036 | 14.036 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096273 | 0.096273 | 0.096273 | 0.0 | 0.67 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.13124 | 0.13124 | 0.13124 | 0.0 | 0.92 Other | | 0.03394 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341168 ave 341168 max 341168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341168 Ave neighs/atom = 170.584 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.422004782761, Press = 2.61632820985343 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -8115.4958 -8115.4958 -8189.2406 -8189.2406 285.40004 285.40004 23264.918 23264.918 1093.266 1093.266 72000 -8111.8912 -8111.8912 -8190.7521 -8190.7521 305.19987 305.19987 23257.184 23257.184 1937.6413 1937.6413 Loop time of 12.0468 on 1 procs for 1000 steps with 2000 atoms Performance: 7.172 ns/day, 3.346 hours/ns, 83.010 timesteps/s 61.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.841 | 11.841 | 11.841 | 0.0 | 98.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036549 | 0.036549 | 0.036549 | 0.0 | 0.30 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.13594 | 0.13594 | 0.13594 | 0.0 | 1.13 Other | | 0.03365 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341112 ave 341112 max 341112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341112 Ave neighs/atom = 170.556 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.396569244567, Press = 3.50080070324145 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -8111.8912 -8111.8912 -8190.7521 -8190.7521 305.19987 305.19987 23257.184 23257.184 1937.6413 1937.6413 73000 -8117.299 -8117.299 -8192.0888 -8192.0888 289.44421 289.44421 23269.665 23269.665 770.08043 770.08043 Loop time of 13.8484 on 1 procs for 1000 steps with 2000 atoms Performance: 6.239 ns/day, 3.847 hours/ns, 72.210 timesteps/s 53.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.546 | 13.546 | 13.546 | 0.0 | 97.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11703 | 0.11703 | 0.11703 | 0.0 | 0.85 Output | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.00 Modify | 0.15235 | 0.15235 | 0.15235 | 0.0 | 1.10 Other | | 0.03334 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340986 ave 340986 max 340986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340986 Ave neighs/atom = 170.493 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.359457608736, Press = 2.93238572495217 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -8117.299 -8117.299 -8192.0888 -8192.0888 289.44421 289.44421 23269.665 23269.665 770.08043 770.08043 74000 -8112.009 -8112.009 -8189.0441 -8189.0441 298.13386 298.13386 23280.802 23280.802 19.627899 19.627899 Loop time of 13.3582 on 1 procs for 1000 steps with 2000 atoms Performance: 6.468 ns/day, 3.711 hours/ns, 74.861 timesteps/s 54.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.175 | 13.175 | 13.175 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036375 | 0.036375 | 0.036375 | 0.0 | 0.27 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.11292 | 0.11292 | 0.11292 | 0.0 | 0.85 Other | | 0.03378 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341018 ave 341018 max 341018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341018 Ave neighs/atom = 170.509 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.33935154031, Press = 2.6092474698796 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -8112.009 -8112.009 -8189.0441 -8189.0441 298.13386 298.13386 23280.802 23280.802 19.627899 19.627899 75000 -8113.1014 -8113.1014 -8189.6239 -8189.6239 296.15002 296.15002 23290.462 23290.462 -669.51812 -669.51812 Loop time of 16.3276 on 1 procs for 1000 steps with 2000 atoms Performance: 5.292 ns/day, 4.535 hours/ns, 61.246 timesteps/s 45.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.025 | 16.025 | 16.025 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077262 | 0.077262 | 0.077262 | 0.0 | 0.47 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.19077 | 0.19077 | 0.19077 | 0.0 | 1.17 Other | | 0.03417 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341014 ave 341014 max 341014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341014 Ave neighs/atom = 170.507 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.389785465515, Press = 2.24306945728144 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -8113.1014 -8113.1014 -8189.6239 -8189.6239 296.15002 296.15002 23290.462 23290.462 -669.51812 -669.51812 76000 -8113.2816 -8113.2816 -8188.0539 -8188.0539 289.37653 289.37653 23285.56 23285.56 -267.99933 -267.99933 Loop time of 15.1439 on 1 procs for 1000 steps with 2000 atoms Performance: 5.705 ns/day, 4.207 hours/ns, 66.033 timesteps/s 47.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.874 | 14.874 | 14.874 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086037 | 0.086037 | 0.086037 | 0.0 | 0.57 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.16232 | 0.16232 | 0.16232 | 0.0 | 1.07 Other | | 0.02114 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340902 ave 340902 max 340902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340902 Ave neighs/atom = 170.451 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.39474809623, Press = 2.14900792719029 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -8113.2816 -8113.2816 -8188.0539 -8188.0539 289.37653 289.37653 23285.56 23285.56 -267.99933 -267.99933 77000 -8114.7505 -8114.7505 -8191.5961 -8191.5961 297.4005 297.4005 23277.222 23277.222 279.93659 279.93659 Loop time of 14.2065 on 1 procs for 1000 steps with 2000 atoms Performance: 6.082 ns/day, 3.946 hours/ns, 70.390 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.889 | 13.889 | 13.889 | 0.0 | 97.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074785 | 0.074785 | 0.074785 | 0.0 | 0.53 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.22929 | 0.22929 | 0.22929 | 0.0 | 1.61 Other | | 0.01306 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340970 ave 340970 max 340970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340970 Ave neighs/atom = 170.485 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.434878306205, Press = 3.16975660507425 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -8114.7505 -8114.7505 -8191.5961 -8191.5961 297.4005 297.4005 23277.222 23277.222 279.93659 279.93659 78000 -8111.8833 -8111.8833 -8189.0388 -8189.0388 298.59972 298.59972 23286.7 23286.7 -559.02843 -559.02843 Loop time of 14.2615 on 1 procs for 1000 steps with 2000 atoms Performance: 6.058 ns/day, 3.962 hours/ns, 70.119 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.944 | 13.944 | 13.944 | 0.0 | 97.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055034 | 0.055034 | 0.055034 | 0.0 | 0.39 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.20946 | 0.20946 | 0.20946 | 0.0 | 1.47 Other | | 0.05324 | | | 0.37 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340990 ave 340990 max 340990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340990 Ave neighs/atom = 170.495 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.432766841812, Press = 2.960852900892 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -8111.8833 -8111.8833 -8189.0388 -8189.0388 298.59972 298.59972 23286.7 23286.7 -559.02843 -559.02843 79000 -8114.2663 -8114.2663 -8189.5204 -8189.5204 291.24118 291.24118 23294.155 23294.155 -1188.9632 -1188.9632 Loop time of 13.8089 on 1 procs for 1000 steps with 2000 atoms Performance: 6.257 ns/day, 3.836 hours/ns, 72.417 timesteps/s 51.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.552 | 13.552 | 13.552 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054314 | 0.054314 | 0.054314 | 0.0 | 0.39 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.16942 | 0.16942 | 0.16942 | 0.0 | 1.23 Other | | 0.03342 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341026 ave 341026 max 341026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341026 Ave neighs/atom = 170.513 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.424552642467, Press = 2.18333590219605 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -8114.2663 -8114.2663 -8189.5204 -8189.5204 291.24118 291.24118 23294.155 23294.155 -1188.9632 -1188.9632 80000 -8110.9477 -8110.9477 -8188.5472 -8188.5472 300.31802 300.31802 23301.041 23301.041 -1434.3119 -1434.3119 Loop time of 14.4115 on 1 procs for 1000 steps with 2000 atoms Performance: 5.995 ns/day, 4.003 hours/ns, 69.389 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.153 | 14.153 | 14.153 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054862 | 0.054862 | 0.054862 | 0.0 | 0.38 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.17014 | 0.17014 | 0.17014 | 0.0 | 1.18 Other | | 0.03335 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340730 ave 340730 max 340730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340730 Ave neighs/atom = 170.365 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.429475019441, Press = 1.98682649021504 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -8110.9477 -8110.9477 -8188.5472 -8188.5472 300.31802 300.31802 23301.041 23301.041 -1434.3119 -1434.3119 81000 -8114.2974 -8114.2974 -8190.5538 -8190.5538 295.12022 295.12022 23314.011 23314.011 -2264.9299 -2264.9299 Loop time of 14.12 on 1 procs for 1000 steps with 2000 atoms Performance: 6.119 ns/day, 3.922 hours/ns, 70.821 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.864 | 13.864 | 13.864 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074452 | 0.074452 | 0.074452 | 0.0 | 0.53 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.14861 | 0.14861 | 0.14861 | 0.0 | 1.05 Other | | 0.03296 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340922 ave 340922 max 340922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340922 Ave neighs/atom = 170.461 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.435813705363, Press = 1.86620503055462 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -8114.2974 -8114.2974 -8190.5538 -8190.5538 295.12022 295.12022 23314.011 23314.011 -2264.9299 -2264.9299 82000 -8114.7891 -8114.7891 -8190.3308 -8190.3308 292.35412 292.35412 23347.386 23347.386 -4711.9641 -4711.9641 Loop time of 11.9164 on 1 procs for 1000 steps with 2000 atoms Performance: 7.251 ns/day, 3.310 hours/ns, 83.918 timesteps/s 59.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.669 | 11.669 | 11.669 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035309 | 0.035309 | 0.035309 | 0.0 | 0.30 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.17867 | 0.17867 | 0.17867 | 0.0 | 1.50 Other | | 0.03332 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340700 ave 340700 max 340700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340700 Ave neighs/atom = 170.35 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.467968484435, Press = 1.39098575861877 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -8114.7891 -8114.7891 -8190.3308 -8190.3308 292.35412 292.35412 23347.386 23347.386 -4711.9641 -4711.9641 83000 -8112.2384 -8112.2384 -8187.7332 -8187.7332 292.17284 292.17284 23309.31 23309.31 -1779.261 -1779.261 Loop time of 10.6179 on 1 procs for 1000 steps with 2000 atoms Performance: 8.137 ns/day, 2.949 hours/ns, 94.180 timesteps/s 67.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.4 | 10.4 | 10.4 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053921 | 0.053921 | 0.053921 | 0.0 | 0.51 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.15031 | 0.15031 | 0.15031 | 0.0 | 1.42 Other | | 0.0133 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340370 ave 340370 max 340370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340370 Ave neighs/atom = 170.185 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.480569356358, Press = 1.52238549015175 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -8112.2384 -8112.2384 -8187.7332 -8187.7332 292.17284 292.17284 23309.31 23309.31 -1779.261 -1779.261 84000 -8115.5652 -8115.5652 -8190.6223 -8190.6223 290.47891 290.47891 23298.863 23298.863 -1226.5383 -1226.5383 Loop time of 12.8757 on 1 procs for 1000 steps with 2000 atoms Performance: 6.710 ns/day, 3.577 hours/ns, 77.665 timesteps/s 55.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.63 | 12.63 | 12.63 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054973 | 0.054973 | 0.054973 | 0.0 | 0.43 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.14712 | 0.14712 | 0.14712 | 0.0 | 1.14 Other | | 0.04313 | | | 0.34 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340714 ave 340714 max 340714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340714 Ave neighs/atom = 170.357 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.493834177614, Press = 1.44156097130788 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -8115.5652 -8115.5652 -8190.6223 -8190.6223 290.47891 290.47891 23298.863 23298.863 -1226.5383 -1226.5383 85000 -8117.5873 -8117.5873 -8189.9359 -8189.9359 279.99635 279.99635 23293.211 23293.211 -904.71171 -904.71171 Loop time of 11.6838 on 1 procs for 1000 steps with 2000 atoms Performance: 7.395 ns/day, 3.246 hours/ns, 85.588 timesteps/s 60.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.447 | 11.447 | 11.447 | 0.0 | 97.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094986 | 0.094986 | 0.094986 | 0.0 | 0.81 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.1286 | 0.1286 | 0.1286 | 0.0 | 1.10 Other | | 0.01351 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340830 ave 340830 max 340830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340830 Ave neighs/atom = 170.415 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.4859466999, Press = 1.43613567220805 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -8117.5873 -8117.5873 -8189.9359 -8189.9359 279.99635 279.99635 23293.211 23293.211 -904.71171 -904.71171 86000 -8113.7421 -8113.7421 -8188.3341 -8188.3341 288.67871 288.67871 23296.593 23296.593 -1113.7122 -1113.7122 Loop time of 10.1485 on 1 procs for 1000 steps with 2000 atoms Performance: 8.514 ns/day, 2.819 hours/ns, 98.537 timesteps/s 69.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9907 | 9.9907 | 9.9907 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034398 | 0.034398 | 0.034398 | 0.0 | 0.34 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.11015 | 0.11015 | 0.11015 | 0.0 | 1.09 Other | | 0.01327 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340800 ave 340800 max 340800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340800 Ave neighs/atom = 170.4 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.448788182025, Press = 1.23195171351417 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -8113.7421 -8113.7421 -8188.3341 -8188.3341 288.67871 288.67871 23296.593 23296.593 -1113.7122 -1113.7122 87000 -8114.8301 -8114.8301 -8189.9211 -8189.9211 290.61016 290.61016 23304.274 23304.274 -1545.1912 -1545.1912 Loop time of 13.5842 on 1 procs for 1000 steps with 2000 atoms Performance: 6.360 ns/day, 3.773 hours/ns, 73.615 timesteps/s 52.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.323 | 13.323 | 13.323 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093604 | 0.093604 | 0.093604 | 0.0 | 0.69 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.15493 | 0.15493 | 0.15493 | 0.0 | 1.14 Other | | 0.01302 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340796 ave 340796 max 340796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340796 Ave neighs/atom = 170.398 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.447627442095, Press = 0.423245769564953 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -8114.8301 -8114.8301 -8189.9211 -8189.9211 290.61016 290.61016 23304.274 23304.274 -1545.1912 -1545.1912 88000 -8113.6951 -8113.6951 -8189.3299 -8189.3299 292.71461 292.71461 23299.061 23299.061 -1110.3569 -1110.3569 Loop time of 11.5151 on 1 procs for 1000 steps with 2000 atoms Performance: 7.503 ns/day, 3.199 hours/ns, 86.842 timesteps/s 61.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.301 | 11.301 | 11.301 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092627 | 0.092627 | 0.092627 | 0.0 | 0.80 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.10779 | 0.10779 | 0.10779 | 0.0 | 0.94 Other | | 0.01366 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340804 ave 340804 max 340804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340804 Ave neighs/atom = 170.402 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.444530995796, Press = 0.468753805475601 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -8113.6951 -8113.6951 -8189.3299 -8189.3299 292.71461 292.71461 23299.061 23299.061 -1110.3569 -1110.3569 89000 -8114.1468 -8114.1468 -8189.4126 -8189.4126 291.2863 291.2863 23287.482 23287.482 -749.2323 -749.2323 Loop time of 11.3316 on 1 procs for 1000 steps with 2000 atoms Performance: 7.625 ns/day, 3.148 hours/ns, 88.249 timesteps/s 62.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.055 | 11.055 | 11.055 | 0.0 | 97.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11516 | 0.11516 | 0.11516 | 0.0 | 1.02 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.14831 | 0.14831 | 0.14831 | 0.0 | 1.31 Other | | 0.01293 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340720 ave 340720 max 340720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340720 Ave neighs/atom = 170.36 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.458311739025, Press = 0.832236183419795 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -8114.1468 -8114.1468 -8189.4126 -8189.4126 291.2863 291.2863 23287.482 23287.482 -749.2323 -749.2323 90000 -8113.9318 -8113.9318 -8189.5688 -8189.5688 292.72294 292.72294 23292.016 23292.016 -660.65406 -660.65406 Loop time of 10.9798 on 1 procs for 1000 steps with 2000 atoms Performance: 7.869 ns/day, 3.050 hours/ns, 91.076 timesteps/s 64.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.823 | 10.823 | 10.823 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054568 | 0.054568 | 0.054568 | 0.0 | 0.50 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Modify | 0.089275 | 0.089275 | 0.089275 | 0.0 | 0.81 Other | | 0.01323 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340978 ave 340978 max 340978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340978 Ave neighs/atom = 170.489 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.46270484602, Press = 0.971478933130378 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -8113.9318 -8113.9318 -8189.5688 -8189.5688 292.72294 292.72294 23292.016 23292.016 -660.65406 -660.65406 91000 -8114.1238 -8114.1238 -8190.8533 -8190.8533 296.95101 296.95101 23278.531 23278.531 596.90549 596.90549 Loop time of 12.285 on 1 procs for 1000 steps with 2000 atoms Performance: 7.033 ns/day, 3.413 hours/ns, 81.400 timesteps/s 58.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.949 | 11.949 | 11.949 | 0.0 | 97.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054495 | 0.054495 | 0.054495 | 0.0 | 0.44 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.2284 | 0.2284 | 0.2284 | 0.0 | 1.86 Other | | 0.05324 | | | 0.43 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340906 ave 340906 max 340906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340906 Ave neighs/atom = 170.453 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.481510459863, Press = 0.770137737713049 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -8114.1238 -8114.1238 -8190.8533 -8190.8533 296.95101 296.95101 23278.531 23278.531 596.90549 596.90549 92000 -8113.9523 -8113.9523 -8190.0981 -8190.0981 294.69218 294.69218 23280.731 23280.731 334.08017 334.08017 Loop time of 10.9335 on 1 procs for 1000 steps with 2000 atoms Performance: 7.902 ns/day, 3.037 hours/ns, 91.462 timesteps/s 64.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.761 | 10.761 | 10.761 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034581 | 0.034581 | 0.034581 | 0.0 | 0.32 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.10497 | 0.10497 | 0.10497 | 0.0 | 0.96 Other | | 0.03303 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341078 ave 341078 max 341078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341078 Ave neighs/atom = 170.539 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.470772089066, Press = 0.93541102084541 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -8113.9523 -8113.9523 -8190.0981 -8190.0981 294.69218 294.69218 23280.731 23280.731 334.08017 334.08017 93000 -8114.4275 -8114.4275 -8191.0153 -8191.0153 296.40278 296.40278 23270.35 23270.35 1073.5154 1073.5154 Loop time of 11.0596 on 1 procs for 1000 steps with 2000 atoms Performance: 7.812 ns/day, 3.072 hours/ns, 90.419 timesteps/s 64.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.851 | 10.851 | 10.851 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035104 | 0.035104 | 0.035104 | 0.0 | 0.32 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.16026 | 0.16026 | 0.16026 | 0.0 | 1.45 Other | | 0.01315 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341006 ave 341006 max 341006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341006 Ave neighs/atom = 170.503 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.475041785886, Press = 1.38829933273015 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -8114.4275 -8114.4275 -8191.0153 -8191.0153 296.40278 296.40278 23270.35 23270.35 1073.5154 1073.5154 94000 -8112.9022 -8112.9022 -8187.9144 -8187.9144 290.30515 290.30515 23258.975 23258.975 1788.7065 1788.7065 Loop time of 11.4809 on 1 procs for 1000 steps with 2000 atoms Performance: 7.526 ns/day, 3.189 hours/ns, 87.101 timesteps/s 60.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.246 | 11.246 | 11.246 | 0.0 | 97.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074594 | 0.074594 | 0.074594 | 0.0 | 0.65 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14722 | 0.14722 | 0.14722 | 0.0 | 1.28 Other | | 0.01292 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340926 ave 340926 max 340926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340926 Ave neighs/atom = 170.463 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.454876991098, Press = 0.886581508558224 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -8112.9022 -8112.9022 -8187.9144 -8187.9144 290.30515 290.30515 23258.975 23258.975 1788.7065 1788.7065 95000 -8117.467 -8117.467 -8190.3575 -8190.3575 282.09381 282.09381 23241.049 23241.049 2810.4756 2810.4756 Loop time of 11.9476 on 1 procs for 1000 steps with 2000 atoms Performance: 7.232 ns/day, 3.319 hours/ns, 83.699 timesteps/s 58.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.712 | 11.712 | 11.712 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074071 | 0.074071 | 0.074071 | 0.0 | 0.62 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.14862 | 0.14862 | 0.14862 | 0.0 | 1.24 Other | | 0.01272 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341198 ave 341198 max 341198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341198 Ave neighs/atom = 170.599 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.42479525112, Press = 0.717149511167505 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 95000 -8117.467 -8117.467 -8190.3575 -8190.3575 282.09381 282.09381 23241.049 23241.049 2810.4756 2810.4756 96000 -8115.1097 -8115.1097 -8189.9185 -8189.9185 289.51785 289.51785 23245.255 23245.255 2576.5167 2576.5167 Loop time of 11.8474 on 1 procs for 1000 steps with 2000 atoms Performance: 7.293 ns/day, 3.291 hours/ns, 84.407 timesteps/s 59.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.614 | 11.614 | 11.614 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034814 | 0.034814 | 0.034814 | 0.0 | 0.29 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.18522 | 0.18522 | 0.18522 | 0.0 | 1.56 Other | | 0.01335 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341282 ave 341282 max 341282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341282 Ave neighs/atom = 170.641 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.42077448685, Press = 1.34067872006685 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 96000 -8115.1097 -8115.1097 -8189.9185 -8189.9185 289.51785 289.51785 23245.255 23245.255 2576.5167 2576.5167 97000 -8110.1208 -8110.1208 -8187.6837 -8187.6837 300.17627 300.17627 23261.721 23261.721 1547.0545 1547.0545 Loop time of 9.7189 on 1 procs for 1000 steps with 2000 atoms Performance: 8.890 ns/day, 2.700 hours/ns, 102.892 timesteps/s 72.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4805 | 9.4805 | 9.4805 | 0.0 | 97.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074855 | 0.074855 | 0.074855 | 0.0 | 0.77 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.14921 | 0.14921 | 0.14921 | 0.0 | 1.54 Other | | 0.0143 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341320 ave 341320 max 341320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341320 Ave neighs/atom = 170.66 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.437134951978, Press = 1.32206210736943 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 97000 -8110.1208 -8110.1208 -8187.6837 -8187.6837 300.17627 300.17627 23261.721 23261.721 1547.0545 1547.0545 98000 -8116.3565 -8116.3565 -8190.7115 -8190.7115 287.76156 287.76156 23269.329 23269.329 1117.4451 1117.4451 Loop time of 13.4597 on 1 procs for 1000 steps with 2000 atoms Performance: 6.419 ns/day, 3.739 hours/ns, 74.296 timesteps/s 52.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.205 | 13.205 | 13.205 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09454 | 0.09454 | 0.09454 | 0.0 | 0.70 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.14757 | 0.14757 | 0.14757 | 0.0 | 1.10 Other | | 0.01295 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341176 ave 341176 max 341176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341176 Ave neighs/atom = 170.588 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.440854493729, Press = 1.55120885551216 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 98000 -8116.3565 -8116.3565 -8190.7115 -8190.7115 287.76156 287.76156 23269.329 23269.329 1117.4451 1117.4451 99000 -8111.5433 -8111.5433 -8189.9953 -8189.9953 303.61741 303.61741 23274.016 23274.016 829.79082 829.79082 Loop time of 13.2037 on 1 procs for 1000 steps with 2000 atoms Performance: 6.544 ns/day, 3.668 hours/ns, 75.736 timesteps/s 52.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.909 | 12.909 | 12.909 | 0.0 | 97.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074097 | 0.074097 | 0.074097 | 0.0 | 0.56 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.16782 | 0.16782 | 0.16782 | 0.0 | 1.27 Other | | 0.05295 | | | 0.40 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340952 ave 340952 max 340952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340952 Ave neighs/atom = 170.476 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.435865119908, Press = 1.9959842696331 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 99000 -8111.5433 -8111.5433 -8189.9953 -8189.9953 303.61741 303.61741 23274.016 23274.016 829.79082 829.79082 100000 -8115.6539 -8115.6539 -8190.1223 -8190.1223 288.20061 288.20061 23290.083 23290.083 -733.02843 -733.02843 Loop time of 12.3945 on 1 procs for 1000 steps with 2000 atoms Performance: 6.971 ns/day, 3.443 hours/ns, 80.681 timesteps/s 56.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.134 | 12.134 | 12.134 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058558 | 0.058558 | 0.058558 | 0.0 | 0.47 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.16878 | 0.16878 | 0.16878 | 0.0 | 1.36 Other | | 0.03295 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340840 ave 340840 max 340840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340840 Ave neighs/atom = 170.42 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.434992716195, Press = 1.73219051395668 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 100000 -8115.6539 -8115.6539 -8190.1223 -8190.1223 288.20061 288.20061 23290.083 23290.083 -733.02843 -733.02843 101000 -8111.7482 -8111.7482 -8188.5596 -8188.5596 297.26806 297.26806 23292.46 23292.46 -609.61788 -609.61788 Loop time of 10.1064 on 1 procs for 1000 steps with 2000 atoms Performance: 8.549 ns/day, 2.807 hours/ns, 98.948 timesteps/s 69.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8495 | 9.8495 | 9.8495 | 0.0 | 97.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054577 | 0.054577 | 0.054577 | 0.0 | 0.54 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.18845 | 0.18845 | 0.18845 | 0.0 | 1.86 Other | | 0.01382 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340812 ave 340812 max 340812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340812 Ave neighs/atom = 170.406 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.440873966282, Press = 1.77752059017963 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 101000 -8111.7482 -8111.7482 -8188.5596 -8188.5596 297.26806 297.26806 23292.46 23292.46 -609.61788 -609.61788 102000 -8116.329 -8116.329 -8191.3079 -8191.3079 290.17591 290.17591 23294.321 23294.321 -854.55162 -854.55162 Loop time of 11.7543 on 1 procs for 1000 steps with 2000 atoms Performance: 7.350 ns/day, 3.265 hours/ns, 85.075 timesteps/s 59.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.556 | 11.556 | 11.556 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054983 | 0.054983 | 0.054983 | 0.0 | 0.47 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.12984 | 0.12984 | 0.12984 | 0.0 | 1.10 Other | | 0.01344 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340816 ave 340816 max 340816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340816 Ave neighs/atom = 170.408 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.439907175974, Press = 2.63269986916659 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 102000 -8116.329 -8116.329 -8191.3079 -8191.3079 290.17591 290.17591 23294.321 23294.321 -854.55162 -854.55162 103000 -8112.1045 -8112.1045 -8189.2707 -8189.2707 298.64115 298.64115 23305.627 23305.627 -1596.7521 -1596.7521 Loop time of 10.198 on 1 procs for 1000 steps with 2000 atoms Performance: 8.472 ns/day, 2.833 hours/ns, 98.059 timesteps/s 68.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9813 | 9.9813 | 9.9813 | 0.0 | 97.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074474 | 0.074474 | 0.074474 | 0.0 | 0.73 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.10921 | 0.10921 | 0.10921 | 0.0 | 1.07 Other | | 0.03298 | | | 0.32 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340792 ave 340792 max 340792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340792 Ave neighs/atom = 170.396 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.42637924123, Press = 2.01098942190015 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 103000 -8112.1045 -8112.1045 -8189.2707 -8189.2707 298.64115 298.64115 23305.627 23305.627 -1596.7521 -1596.7521 104000 -8116.5972 -8116.5972 -8190.2279 -8190.2279 284.95837 284.95837 23294.246 23294.246 -1071.22 -1071.22 Loop time of 11.5633 on 1 procs for 1000 steps with 2000 atoms Performance: 7.472 ns/day, 3.212 hours/ns, 86.481 timesteps/s 59.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.348 | 11.348 | 11.348 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055048 | 0.055048 | 0.055048 | 0.0 | 0.48 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.14759 | 0.14759 | 0.14759 | 0.0 | 1.28 Other | | 0.0129 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340714 ave 340714 max 340714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340714 Ave neighs/atom = 170.357 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.398102789864, Press = 1.53301287984821 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 104000 -8116.5972 -8116.5972 -8190.2279 -8190.2279 284.95837 284.95837 23294.246 23294.246 -1071.22 -1071.22 105000 -8112.3403 -8112.3403 -8191.2021 -8191.2021 305.203 305.203 23270.777 23270.777 971.64575 971.64575 Loop time of 12.8408 on 1 procs for 1000 steps with 2000 atoms Performance: 6.729 ns/day, 3.567 hours/ns, 77.877 timesteps/s 54.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.597 | 12.597 | 12.597 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034315 | 0.034315 | 0.034315 | 0.0 | 0.27 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.19688 | 0.19688 | 0.19688 | 0.0 | 1.53 Other | | 0.01287 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340876 ave 340876 max 340876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340876 Ave neighs/atom = 170.438 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.384361112885, Press = 1.66382562538376 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 105000 -8112.3403 -8112.3403 -8191.2021 -8191.2021 305.203 305.203 23270.777 23270.777 971.64575 971.64575 106000 -8117.3039 -8117.3039 -8192.1998 -8192.1998 289.8552 289.8552 23280.162 23280.162 100.8693 100.8693 Loop time of 11.9427 on 1 procs for 1000 steps with 2000 atoms Performance: 7.235 ns/day, 3.317 hours/ns, 83.733 timesteps/s 58.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.647 | 11.647 | 11.647 | 0.0 | 97.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075056 | 0.075056 | 0.075056 | 0.0 | 0.63 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.18817 | 0.18817 | 0.18817 | 0.0 | 1.58 Other | | 0.03291 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340940 ave 340940 max 340940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340940 Ave neighs/atom = 170.47 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.373259303582, Press = 2.17789533942043 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 106000 -8117.3039 -8117.3039 -8192.1998 -8192.1998 289.8552 289.8552 23280.162 23280.162 100.8693 100.8693 107000 -8112.4745 -8112.4745 -8187.7129 -8187.7129 291.18043 291.18043 23305.635 23305.635 -1704.1942 -1704.1942 Loop time of 10.2644 on 1 procs for 1000 steps with 2000 atoms Performance: 8.417 ns/day, 2.851 hours/ns, 97.424 timesteps/s 67.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.029 | 10.029 | 10.029 | 0.0 | 97.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054549 | 0.054549 | 0.054549 | 0.0 | 0.53 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.1678 | 0.1678 | 0.1678 | 0.0 | 1.63 Other | | 0.01301 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340850 ave 340850 max 340850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340850 Ave neighs/atom = 170.425 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.355566803935, Press = 2.45858999130241 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 107000 -8112.4745 -8112.4745 -8187.7129 -8187.7129 291.18043 291.18043 23305.635 23305.635 -1704.1942 -1704.1942 108000 -8117.8405 -8117.8405 -8191.4434 -8191.4434 284.85073 284.85073 23287.519 23287.519 -375.00043 -375.00043 Loop time of 12.0461 on 1 procs for 1000 steps with 2000 atoms Performance: 7.172 ns/day, 3.346 hours/ns, 83.014 timesteps/s 58.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.769 | 11.769 | 11.769 | 0.0 | 97.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09491 | 0.09491 | 0.09491 | 0.0 | 0.79 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14903 | 0.14903 | 0.14903 | 0.0 | 1.24 Other | | 0.03305 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340784 ave 340784 max 340784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340784 Ave neighs/atom = 170.392 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.344265501617, Press = 1.63705103487414 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 108000 -8117.8405 -8117.8405 -8191.4434 -8191.4434 284.85073 284.85073 23287.519 23287.519 -375.00043 -375.00043 109000 -8113.9999 -8113.9999 -8189.4345 -8189.4345 291.93954 291.93954 23290.864 23290.864 -505.95051 -505.95051 Loop time of 11.3164 on 1 procs for 1000 steps with 2000 atoms Performance: 7.635 ns/day, 3.143 hours/ns, 88.367 timesteps/s 62.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.059 | 11.059 | 11.059 | 0.0 | 97.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055266 | 0.055266 | 0.055266 | 0.0 | 0.49 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.12947 | 0.12947 | 0.12947 | 0.0 | 1.14 Other | | 0.07313 | | | 0.65 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340794 ave 340794 max 340794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340794 Ave neighs/atom = 170.397 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.337624457275, Press = 1.75128948582539 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 109000 -8113.9999 -8113.9999 -8189.4345 -8189.4345 291.93954 291.93954 23290.864 23290.864 -505.95051 -505.95051 110000 -8111.4625 -8111.4625 -8189.2438 -8189.2438 301.02183 301.02183 23308.591 23308.591 -1665.6972 -1665.6972 Loop time of 10.5018 on 1 procs for 1000 steps with 2000 atoms Performance: 8.227 ns/day, 2.917 hours/ns, 95.221 timesteps/s 66.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.285 | 10.285 | 10.285 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05506 | 0.05506 | 0.05506 | 0.0 | 0.52 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.14856 | 0.14856 | 0.14856 | 0.0 | 1.41 Other | | 0.01288 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340796 ave 340796 max 340796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340796 Ave neighs/atom = 170.398 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.326056308018, Press = 1.5298904755318 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 110000 -8111.4625 -8111.4625 -8189.2438 -8189.2438 301.02183 301.02183 23308.591 23308.591 -1665.6972 -1665.6972 111000 -8115.4805 -8115.4805 -8190.1221 -8190.1221 288.87043 288.87043 23313.351 23313.351 -2247.9258 -2247.9258 Loop time of 11.4935 on 1 procs for 1000 steps with 2000 atoms Performance: 7.517 ns/day, 3.193 hours/ns, 87.005 timesteps/s 61.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.276 | 11.276 | 11.276 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074393 | 0.074393 | 0.074393 | 0.0 | 0.65 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.12957 | 0.12957 | 0.12957 | 0.0 | 1.13 Other | | 0.01309 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340788 ave 340788 max 340788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340788 Ave neighs/atom = 170.394 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.318104362906, Press = 1.25923047717366 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 111000 -8115.4805 -8115.4805 -8190.1221 -8190.1221 288.87043 288.87043 23313.351 23313.351 -2247.9258 -2247.9258 112000 -8113.1628 -8113.1628 -8189.4795 -8189.4795 295.35353 295.35353 23302.243 23302.243 -1338.7708 -1338.7708 Loop time of 13.5886 on 1 procs for 1000 steps with 2000 atoms Performance: 6.358 ns/day, 3.775 hours/ns, 73.591 timesteps/s 51.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.352 | 13.352 | 13.352 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054771 | 0.054771 | 0.054771 | 0.0 | 0.40 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.16845 | 0.16845 | 0.16845 | 0.0 | 1.24 Other | | 0.01291 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340636 ave 340636 max 340636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340636 Ave neighs/atom = 170.318 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.304321582905, Press = 1.38434365392034 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 112000 -8113.1628 -8113.1628 -8189.4795 -8189.4795 295.35353 295.35353 23302.243 23302.243 -1338.7708 -1338.7708 113000 -8115.5944 -8115.5944 -8190.9581 -8190.9581 291.66544 291.66544 23333.112 23333.112 -3445.6294 -3445.6294 Loop time of 13.9118 on 1 procs for 1000 steps with 2000 atoms Performance: 6.211 ns/day, 3.864 hours/ns, 71.882 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.696 | 13.696 | 13.696 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054421 | 0.054421 | 0.054421 | 0.0 | 0.39 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.14868 | 0.14868 | 0.14868 | 0.0 | 1.07 Other | | 0.01284 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340716 ave 340716 max 340716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340716 Ave neighs/atom = 170.358 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.287379555049, Press = 1.53233291994372 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 113000 -8115.5944 -8115.5944 -8190.9581 -8190.9581 291.66544 291.66544 23333.112 23333.112 -3445.6294 -3445.6294 114000 -8111.3839 -8111.3839 -8187.6026 -8187.6026 294.97424 294.97424 23328.616 23328.616 -3343.3492 -3343.3492 Loop time of 13.9361 on 1 procs for 1000 steps with 2000 atoms Performance: 6.200 ns/day, 3.871 hours/ns, 71.756 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.742 | 13.742 | 13.742 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034606 | 0.034606 | 0.034606 | 0.0 | 0.25 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.10716 | 0.10716 | 0.10716 | 0.0 | 0.77 Other | | 0.05269 | | | 0.38 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340400 ave 340400 max 340400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340400 Ave neighs/atom = 170.2 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.3012236929, Press = 1.0954198357516 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 114000 -8111.3839 -8111.3839 -8187.6026 -8187.6026 294.97424 294.97424 23328.616 23328.616 -3343.3492 -3343.3492 115000 -8112.2264 -8112.2264 -8189.2328 -8189.2328 298.02301 298.02301 23300.697 23300.697 -1250.3944 -1250.3944 Loop time of 12.008 on 1 procs for 1000 steps with 2000 atoms Performance: 7.195 ns/day, 3.336 hours/ns, 83.278 timesteps/s 56.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.781 | 11.781 | 11.781 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053934 | 0.053934 | 0.053934 | 0.0 | 0.45 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.15976 | 0.15976 | 0.15976 | 0.0 | 1.33 Other | | 0.01291 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340544 ave 340544 max 340544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340544 Ave neighs/atom = 170.272 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.295924300699, Press = 1.15880730679847 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 115000 -8112.2264 -8112.2264 -8189.2328 -8189.2328 298.02301 298.02301 23300.697 23300.697 -1250.3944 -1250.3944 116000 -8112.9954 -8112.9954 -8189.9288 -8189.9288 297.73997 297.73997 23304.214 23304.214 -1372.9262 -1372.9262 Loop time of 11.9184 on 1 procs for 1000 steps with 2000 atoms Performance: 7.249 ns/day, 3.311 hours/ns, 83.904 timesteps/s 57.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.716 | 11.716 | 11.716 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073539 | 0.073539 | 0.073539 | 0.0 | 0.62 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.11652 | 0.11652 | 0.11652 | 0.0 | 0.98 Other | | 0.01244 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340792 ave 340792 max 340792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340792 Ave neighs/atom = 170.396 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.275694842745, Press = 1.15913642380483 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 116000 -8112.9954 -8112.9954 -8189.9288 -8189.9288 297.73997 297.73997 23304.214 23304.214 -1372.9262 -1372.9262 117000 -8114.0625 -8114.0625 -8189.3814 -8189.3814 291.49187 291.49187 23301.927 23301.927 -1541.353 -1541.353 Loop time of 15.6702 on 1 procs for 1000 steps with 2000 atoms Performance: 5.514 ns/day, 4.353 hours/ns, 63.816 timesteps/s 43.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.287 | 15.287 | 15.287 | 0.0 | 97.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11364 | 0.11364 | 0.11364 | 0.0 | 0.73 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.19644 | 0.19644 | 0.19644 | 0.0 | 1.25 Other | | 0.07306 | | | 0.47 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340712 ave 340712 max 340712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340712 Ave neighs/atom = 170.356 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.264534780435, Press = 0.850852052397464 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 117000 -8114.0625 -8114.0625 -8189.3814 -8189.3814 291.49187 291.49187 23301.927 23301.927 -1541.353 -1541.353 118000 -8112.8206 -8112.8206 -8189.4468 -8189.4468 296.55135 296.55135 23286.364 23286.364 -92.564814 -92.564814 Loop time of 14.5748 on 1 procs for 1000 steps with 2000 atoms Performance: 5.928 ns/day, 4.049 hours/ns, 68.611 timesteps/s 47.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.301 | 14.301 | 14.301 | 0.0 | 98.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073193 | 0.073193 | 0.073193 | 0.0 | 0.50 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.1677 | 0.1677 | 0.1677 | 0.0 | 1.15 Other | | 0.03258 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340868 ave 340868 max 340868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340868 Ave neighs/atom = 170.434 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.260469141036, Press = 1.02200044927696 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 118000 -8112.8206 -8112.8206 -8189.4468 -8189.4468 296.55135 296.55135 23286.364 23286.364 -92.564814 -92.564814 119000 -8113.08 -8113.08 -8189.4682 -8189.4682 295.63022 295.63022 23279.024 23279.024 259.45799 259.45799 Loop time of 14.8749 on 1 procs for 1000 steps with 2000 atoms Performance: 5.808 ns/day, 4.132 hours/ns, 67.227 timesteps/s 46.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.553 | 14.553 | 14.553 | 0.0 | 97.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053515 | 0.053515 | 0.053515 | 0.0 | 0.36 Output | 0.009382 | 0.009382 | 0.009382 | 0.0 | 0.06 Modify | 0.22667 | 0.22667 | 0.22667 | 0.0 | 1.52 Other | | 0.03286 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340964 ave 340964 max 340964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340964 Ave neighs/atom = 170.482 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.27737170002, Press = 1.1011322326864 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 119000 -8113.08 -8113.08 -8189.4682 -8189.4682 295.63022 295.63022 23279.024 23279.024 259.45799 259.45799 120000 -8113.5066 -8113.5066 -8189.0272 -8189.0272 292.27274 292.27274 23283.899 23283.899 -269.27575 -269.27575 Loop time of 16.0262 on 1 procs for 1000 steps with 2000 atoms Performance: 5.391 ns/day, 4.452 hours/ns, 62.398 timesteps/s 44.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.826 | 15.826 | 15.826 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054932 | 0.054932 | 0.054932 | 0.0 | 0.34 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 0.13151 | 0.13151 | 0.13151 | 0.0 | 0.82 Other | | 0.01329 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340932 ave 340932 max 340932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340932 Ave neighs/atom = 170.466 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.278257401991, Press = 1.12634813389563 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 120000 -8113.5066 -8113.5066 -8189.0272 -8189.0272 292.27274 292.27274 23283.899 23283.899 -269.27575 -269.27575 121000 -8111.1785 -8111.1785 -8189.4718 -8189.4718 303.0031 303.0031 23279.017 23279.017 523.85835 523.85835 Loop time of 14.628 on 1 procs for 1000 steps with 2000 atoms Performance: 5.906 ns/day, 4.063 hours/ns, 68.362 timesteps/s 49.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.188 | 14.188 | 14.188 | 0.0 | 96.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13679 | 0.13679 | 0.13679 | 0.0 | 0.94 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.26955 | 0.26955 | 0.26955 | 0.0 | 1.84 Other | | 0.0338 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340958 ave 340958 max 340958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340958 Ave neighs/atom = 170.479 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.302262962525, Press = 1.06203603444472 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 121000 -8111.1785 -8111.1785 -8189.4718 -8189.4718 303.0031 303.0031 23279.017 23279.017 523.85835 523.85835 122000 -8112.2116 -8112.2116 -8189.3665 -8189.3665 298.59721 298.59721 23266.416 23266.416 1265.8083 1265.8083 Loop time of 15.7718 on 1 procs for 1000 steps with 2000 atoms Performance: 5.478 ns/day, 4.381 hours/ns, 63.404 timesteps/s 46.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.51 | 15.51 | 15.51 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056005 | 0.056005 | 0.056005 | 0.0 | 0.36 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.17238 | 0.17238 | 0.17238 | 0.0 | 1.09 Other | | 0.03336 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340966 ave 340966 max 340966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340966 Ave neighs/atom = 170.483 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.298211915497, Press = 1.19896789595634 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 122000 -8112.2116 -8112.2116 -8189.3665 -8189.3665 298.59721 298.59721 23266.416 23266.416 1265.8083 1265.8083 123000 -8115.9229 -8115.9229 -8190.0112 -8190.0112 286.72958 286.72958 23259.82 23259.82 1348.0807 1348.0807 Loop time of 14.5291 on 1 procs for 1000 steps with 2000 atoms Performance: 5.947 ns/day, 4.036 hours/ns, 68.827 timesteps/s 49.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.23 | 14.23 | 14.23 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13558 | 0.13558 | 0.13558 | 0.0 | 0.93 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.00 Modify | 0.15041 | 0.15041 | 0.15041 | 0.0 | 1.04 Other | | 0.01303 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341086 ave 341086 max 341086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341086 Ave neighs/atom = 170.543 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.308057299427, Press = 1.22144224342193 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 123000 -8115.9229 -8115.9229 -8190.0112 -8190.0112 286.72958 286.72958 23259.82 23259.82 1348.0807 1348.0807 124000 -8111.6339 -8111.6339 -8186.9322 -8186.9322 291.41241 291.41241 23232.171 23232.171 3713.183 3713.183 Loop time of 14.0863 on 1 procs for 1000 steps with 2000 atoms Performance: 6.134 ns/day, 3.913 hours/ns, 70.991 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.801 | 13.801 | 13.801 | 0.0 | 97.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074468 | 0.074468 | 0.074468 | 0.0 | 0.53 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.1776 | 0.1776 | 0.1776 | 0.0 | 1.26 Other | | 0.03323 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341098 ave 341098 max 341098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341098 Ave neighs/atom = 170.549 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.29738786447, Press = 1.31290182032325 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 124000 -8111.6339 -8111.6339 -8186.9322 -8186.9322 291.41241 291.41241 23232.171 23232.171 3713.183 3713.183 125000 -8113.8777 -8113.8777 -8188.465 -8188.465 288.66076 288.66076 23242.797 23242.797 2964.7714 2964.7714 Loop time of 13.9262 on 1 procs for 1000 steps with 2000 atoms Performance: 6.204 ns/day, 3.868 hours/ns, 71.807 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.691 | 13.691 | 13.691 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054213 | 0.054213 | 0.054213 | 0.0 | 0.39 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.16778 | 0.16778 | 0.16778 | 0.0 | 1.20 Other | | 0.01296 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341438 ave 341438 max 341438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341438 Ave neighs/atom = 170.719 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.297906075941, Press = 1.49590635111519 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 125000 -8113.8777 -8113.8777 -8188.465 -8188.465 288.66076 288.66076 23242.797 23242.797 2964.7714 2964.7714 126000 -8116.3589 -8116.3589 -8190.1328 -8190.1328 285.5128 285.5128 23276.904 23276.904 471.61519 471.61519 Loop time of 13.881 on 1 procs for 1000 steps with 2000 atoms Performance: 6.224 ns/day, 3.856 hours/ns, 72.041 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.587 | 13.587 | 13.587 | 0.0 | 97.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093904 | 0.093904 | 0.093904 | 0.0 | 0.68 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.16709 | 0.16709 | 0.16709 | 0.0 | 1.20 Other | | 0.0328 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341448 ave 341448 max 341448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341448 Ave neighs/atom = 170.724 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.299195066335, Press = 1.12225542020034 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 126000 -8116.3589 -8116.3589 -8190.1328 -8190.1328 285.5128 285.5128 23276.904 23276.904 471.61519 471.61519 127000 -8115.8875 -8115.8875 -8190.5356 -8190.5356 288.8959 288.8959 23263.552 23263.552 1393.3023 1393.3023 Loop time of 13.7924 on 1 procs for 1000 steps with 2000 atoms Performance: 6.264 ns/day, 3.831 hours/ns, 72.504 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.599 | 13.599 | 13.599 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033841 | 0.033841 | 0.033841 | 0.0 | 0.25 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14664 | 0.14664 | 0.14664 | 0.0 | 1.06 Other | | 0.01272 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340872 ave 340872 max 340872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340872 Ave neighs/atom = 170.436 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.291958327334, Press = 1.23455061966658 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 127000 -8115.8875 -8115.8875 -8190.5356 -8190.5356 288.8959 288.8959 23263.552 23263.552 1393.3023 1393.3023 128000 -8113.4826 -8113.4826 -8190.121 -8190.121 296.59846 296.59846 23272.839 23272.839 720.39206 720.39206 Loop time of 13.853 on 1 procs for 1000 steps with 2000 atoms Performance: 6.237 ns/day, 3.848 hours/ns, 72.186 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.679 | 13.679 | 13.679 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054215 | 0.054215 | 0.054215 | 0.0 | 0.39 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.10676 | 0.10676 | 0.10676 | 0.0 | 0.77 Other | | 0.01268 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341086 ave 341086 max 341086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341086 Ave neighs/atom = 170.543 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.282829293907, Press = 1.42821643777773 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 128000 -8113.4826 -8113.4826 -8190.121 -8190.121 296.59846 296.59846 23272.839 23272.839 720.39206 720.39206 129000 -8116.0178 -8116.0178 -8190.3999 -8190.3999 287.86634 287.86634 23282.673 23282.673 -168.15997 -168.15997 Loop time of 13.7959 on 1 procs for 1000 steps with 2000 atoms Performance: 6.263 ns/day, 3.832 hours/ns, 72.485 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.52 | 13.52 | 13.52 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074215 | 0.074215 | 0.074215 | 0.0 | 0.54 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14912 | 0.14912 | 0.14912 | 0.0 | 1.08 Other | | 0.05275 | | | 0.38 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341074 ave 341074 max 341074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341074 Ave neighs/atom = 170.537 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.269158680163, Press = 1.51934344685068 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 129000 -8116.0178 -8116.0178 -8190.3999 -8190.3999 287.86634 287.86634 23282.673 23282.673 -168.15997 -168.15997 130000 -8114.0967 -8114.0967 -8189.3711 -8189.3711 291.31992 291.31992 23279.688 23279.688 22.040605 22.040605 Loop time of 13.8307 on 1 procs for 1000 steps with 2000 atoms Performance: 6.247 ns/day, 3.842 hours/ns, 72.303 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.616 | 13.616 | 13.616 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056024 | 0.056024 | 0.056024 | 0.0 | 0.41 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.14659 | 0.14659 | 0.14659 | 0.0 | 1.06 Other | | 0.01259 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340942 ave 340942 max 340942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340942 Ave neighs/atom = 170.471 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.264053954791, Press = 1.59446206496234 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 130000 -8114.0967 -8114.0967 -8189.3711 -8189.3711 291.31992 291.31992 23279.688 23279.688 22.040605 22.040605 131000 -8115.0588 -8115.0588 -8190.5797 -8190.5797 292.27342 292.27342 23289.271 23289.271 -716.94788 -716.94788 Loop time of 13.8755 on 1 procs for 1000 steps with 2000 atoms Performance: 6.227 ns/day, 3.854 hours/ns, 72.070 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.642 | 13.642 | 13.642 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053883 | 0.053883 | 0.053883 | 0.0 | 0.39 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.16682 | 0.16682 | 0.16682 | 0.0 | 1.20 Other | | 0.01279 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341006 ave 341006 max 341006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341006 Ave neighs/atom = 170.503 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.255292923256, Press = 1.83847462224303 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 131000 -8115.0588 -8115.0588 -8190.5797 -8190.5797 292.27342 292.27342 23289.271 23289.271 -716.94788 -716.94788 132000 -8112.9078 -8112.9078 -8190.6776 -8190.6776 300.97743 300.97743 23296.172 23296.172 -901.45827 -901.45827 Loop time of 13.8213 on 1 procs for 1000 steps with 2000 atoms Performance: 6.251 ns/day, 3.839 hours/ns, 72.352 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.589 | 13.589 | 13.589 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053319 | 0.053319 | 0.053319 | 0.0 | 0.39 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 0.14644 | 0.14644 | 0.14644 | 0.0 | 1.06 Other | | 0.03276 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340812 ave 340812 max 340812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340812 Ave neighs/atom = 170.406 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.235122319929, Press = 1.577304020736 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 132000 -8112.9078 -8112.9078 -8190.6776 -8190.6776 300.97743 300.97743 23296.172 23296.172 -901.45827 -901.45827 133000 -8115.5444 -8115.5444 -8191.9454 -8191.9454 295.67967 295.67967 23293.178 23293.178 -795.01854 -795.01854 Loop time of 13.9278 on 1 procs for 1000 steps with 2000 atoms Performance: 6.203 ns/day, 3.869 hours/ns, 71.799 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.662 | 13.662 | 13.662 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084772 | 0.084772 | 0.084772 | 0.0 | 0.61 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.14808 | 0.14808 | 0.14808 | 0.0 | 1.06 Other | | 0.03298 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340724 ave 340724 max 340724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340724 Ave neighs/atom = 170.362 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.228840677093, Press = 1.45136857810503 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 133000 -8115.5444 -8115.5444 -8191.9454 -8191.9454 295.67967 295.67967 23293.178 23293.178 -795.01854 -795.01854 134000 -8111.1546 -8111.1546 -8189.7594 -8189.7594 304.20846 304.20846 23290.74 23290.74 -503.16075 -503.16075 Loop time of 13.8535 on 1 procs for 1000 steps with 2000 atoms Performance: 6.237 ns/day, 3.848 hours/ns, 72.184 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.596 | 13.596 | 13.596 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096457 | 0.096457 | 0.096457 | 0.0 | 0.70 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.14857 | 0.14857 | 0.14857 | 0.0 | 1.07 Other | | 0.01271 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340792 ave 340792 max 340792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340792 Ave neighs/atom = 170.396 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.24173307253, Press = 1.36896354590665 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 134000 -8111.1546 -8111.1546 -8189.7594 -8189.7594 304.20846 304.20846 23290.74 23290.74 -503.16075 -503.16075 135000 -8114.8151 -8114.8151 -8189.042 -8189.042 287.26582 287.26582 23294.829 23294.829 -833.64898 -833.64898 Loop time of 13.8221 on 1 procs for 1000 steps with 2000 atoms Performance: 6.251 ns/day, 3.839 hours/ns, 72.348 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.508 | 13.508 | 13.508 | 0.0 | 97.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11365 | 0.11365 | 0.11365 | 0.0 | 0.82 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.1871 | 0.1871 | 0.1871 | 0.0 | 1.35 Other | | 0.0128 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340886 ave 340886 max 340886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340886 Ave neighs/atom = 170.443 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.237737595759, Press = 1.06311518548666 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 135000 -8114.8151 -8114.8151 -8189.042 -8189.042 287.26582 287.26582 23294.829 23294.829 -833.64898 -833.64898 136000 -8112.0301 -8112.0301 -8187.8997 -8187.8997 293.62337 293.62337 23298.159 23298.159 -1098.858 -1098.858 Loop time of 12.5823 on 1 procs for 1000 steps with 2000 atoms Performance: 6.867 ns/day, 3.495 hours/ns, 79.477 timesteps/s 54.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.389 | 12.389 | 12.389 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073653 | 0.073653 | 0.073653 | 0.0 | 0.59 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.00 Modify | 0.1071 | 0.1071 | 0.1071 | 0.0 | 0.85 Other | | 0.01271 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340798 ave 340798 max 340798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340798 Ave neighs/atom = 170.399 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.226557124044, Press = 0.998878190705796 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 136000 -8112.0301 -8112.0301 -8187.8997 -8187.8997 293.62337 293.62337 23298.159 23298.159 -1098.858 -1098.858 137000 -8115.4926 -8115.4926 -8190.5742 -8190.5742 290.5736 290.5736 23293.093 23293.093 -747.88954 -747.88954 Loop time of 12.7523 on 1 procs for 1000 steps with 2000 atoms Performance: 6.775 ns/day, 3.542 hours/ns, 78.417 timesteps/s 54.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.518 | 12.518 | 12.518 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073637 | 0.073637 | 0.073637 | 0.0 | 0.58 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.14743 | 0.14743 | 0.14743 | 0.0 | 1.16 Other | | 0.01279 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340900 ave 340900 max 340900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340900 Ave neighs/atom = 170.45 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.216290287504, Press = 0.91641402567268 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 137000 -8115.4926 -8115.4926 -8190.5742 -8190.5742 290.5736 290.5736 23293.093 23293.093 -747.88954 -747.88954 138000 -8116.6548 -8116.6548 -8191.0211 -8191.0211 287.80557 287.80557 23286.484 23286.484 -419.73125 -419.73125 Loop time of 12.2989 on 1 procs for 1000 steps with 2000 atoms Performance: 7.025 ns/day, 3.416 hours/ns, 81.308 timesteps/s 56.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.104 | 12.104 | 12.104 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033294 | 0.033294 | 0.033294 | 0.0 | 0.27 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14938 | 0.14938 | 0.14938 | 0.0 | 1.21 Other | | 0.01249 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340848 ave 340848 max 340848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340848 Ave neighs/atom = 170.424 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.218514666944, Press = 0.836605822210415 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 138000 -8116.6548 -8116.6548 -8191.0211 -8191.0211 287.80557 287.80557 23286.484 23286.484 -419.73125 -419.73125 139000 -8113.4779 -8113.4779 -8190.3636 -8190.3636 297.55543 297.55543 23285.294 23285.294 -214.8853 -214.8853 Loop time of 16.1384 on 1 procs for 1000 steps with 2000 atoms Performance: 5.354 ns/day, 4.483 hours/ns, 61.964 timesteps/s 43.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.835 | 15.835 | 15.835 | 0.0 | 98.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11461 | 0.11461 | 0.11461 | 0.0 | 0.71 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.1559 | 0.1559 | 0.1559 | 0.0 | 0.97 Other | | 0.03277 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340894 ave 340894 max 340894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340894 Ave neighs/atom = 170.447 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.199965264425, Press = 0.968675129477951 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 139000 -8113.4779 -8113.4779 -8190.3636 -8190.3636 297.55543 297.55543 23285.294 23285.294 -214.8853 -214.8853 140000 -8118.4673 -8118.4673 -8192.4328 -8192.4328 286.25438 286.25438 23281.772 23281.772 -132.809 -132.809 Loop time of 16.2923 on 1 procs for 1000 steps with 2000 atoms Performance: 5.303 ns/day, 4.526 hours/ns, 61.379 timesteps/s 42.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.058 | 16.058 | 16.058 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034253 | 0.034253 | 0.034253 | 0.0 | 0.21 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.18731 | 0.18731 | 0.18731 | 0.0 | 1.15 Other | | 0.01289 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340948 ave 340948 max 340948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340948 Ave neighs/atom = 170.474 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.192770588021, Press = 1.03603265516272 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 140000 -8118.4673 -8118.4673 -8192.4328 -8192.4328 286.25438 286.25438 23281.772 23281.772 -132.809 -132.809 141000 -8114.36 -8114.36 -8192.4592 -8192.4592 302.252 302.252 23271.874 23271.874 705.52951 705.52951 Loop time of 15.6415 on 1 procs for 1000 steps with 2000 atoms Performance: 5.524 ns/day, 4.345 hours/ns, 63.933 timesteps/s 43.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.429 | 15.429 | 15.429 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053885 | 0.053885 | 0.053885 | 0.0 | 0.34 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.12628 | 0.12628 | 0.12628 | 0.0 | 0.81 Other | | 0.03274 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340834 ave 340834 max 340834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340834 Ave neighs/atom = 170.417 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.168265431975, Press = 1.17343967365814 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 141000 -8114.36 -8114.36 -8192.4592 -8192.4592 302.252 302.252 23271.874 23271.874 705.52951 705.52951 142000 -8115.1386 -8115.1386 -8191.2083 -8191.2083 294.39739 294.39739 23265.772 23265.772 1069.3644 1069.3644 Loop time of 15.7826 on 1 procs for 1000 steps with 2000 atoms Performance: 5.474 ns/day, 4.384 hours/ns, 63.361 timesteps/s 44.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.527 | 15.527 | 15.527 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050693 | 0.050693 | 0.050693 | 0.0 | 0.32 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.15191 | 0.15191 | 0.15191 | 0.0 | 0.96 Other | | 0.05327 | | | 0.34 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340996 ave 340996 max 340996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340996 Ave neighs/atom = 170.498 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.160467812565, Press = 1.43537725783187 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 142000 -8115.1386 -8115.1386 -8191.2083 -8191.2083 294.39739 294.39739 23265.772 23265.772 1069.3644 1069.3644 143000 -8111.2377 -8111.2377 -8188.226 -8188.226 297.95268 297.95268 23280.847 23280.847 178.04957 178.04957 Loop time of 14.856 on 1 procs for 1000 steps with 2000 atoms Performance: 5.816 ns/day, 4.127 hours/ns, 67.313 timesteps/s 46.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.622 | 14.622 | 14.622 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093571 | 0.093571 | 0.093571 | 0.0 | 0.63 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.12678 | 0.12678 | 0.12678 | 0.0 | 0.85 Other | | 0.01321 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341048 ave 341048 max 341048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341048 Ave neighs/atom = 170.524 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.150158884226, Press = 1.43667732539944 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 143000 -8111.2377 -8111.2377 -8188.226 -8188.226 297.95268 297.95268 23280.847 23280.847 178.04957 178.04957 144000 -8115.9632 -8115.9632 -8191.2022 -8191.2022 291.18243 291.18243 23282.652 23282.652 12.147383 12.147383 Loop time of 15.7535 on 1 procs for 1000 steps with 2000 atoms Performance: 5.485 ns/day, 4.376 hours/ns, 63.478 timesteps/s 44.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.35 | 15.35 | 15.35 | 0.0 | 97.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17358 | 0.17358 | 0.17358 | 0.0 | 1.10 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.21659 | 0.21659 | 0.21659 | 0.0 | 1.37 Other | | 0.01285 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341014 ave 341014 max 341014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341014 Ave neighs/atom = 170.507 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.157895551626, Press = 1.32049930318323 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 144000 -8115.9632 -8115.9632 -8191.2022 -8191.2022 291.18243 291.18243 23282.652 23282.652 12.147383 12.147383 145000 -8110.9463 -8110.9463 -8187.8198 -8187.8198 297.50852 297.50852 23282.837 23282.837 240.63869 240.63869 Loop time of 15.262 on 1 procs for 1000 steps with 2000 atoms Performance: 5.661 ns/day, 4.239 hours/ns, 65.522 timesteps/s 45.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.97 | 14.97 | 14.97 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053198 | 0.053198 | 0.053198 | 0.0 | 0.35 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.18643 | 0.18643 | 0.18643 | 0.0 | 1.22 Other | | 0.05258 | | | 0.34 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340914 ave 340914 max 340914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340914 Ave neighs/atom = 170.457 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.172318582595, Press = 1.08589541722995 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 145000 -8110.9463 -8110.9463 -8187.8198 -8187.8198 297.50852 297.50852 23282.837 23282.837 240.63869 240.63869 146000 -8113.6901 -8113.6901 -8189.8769 -8189.8769 294.85068 294.85068 23274.907 23274.907 650.56114 650.56114 Loop time of 14.821 on 1 procs for 1000 steps with 2000 atoms Performance: 5.830 ns/day, 4.117 hours/ns, 67.472 timesteps/s 46.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.547 | 14.547 | 14.547 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045109 | 0.045109 | 0.045109 | 0.0 | 0.30 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.21633 | 0.21633 | 0.21633 | 0.0 | 1.46 Other | | 0.01278 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341034 ave 341034 max 341034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341034 Ave neighs/atom = 170.517 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.179214007939, Press = 1.03105105505132 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 146000 -8113.6901 -8113.6901 -8189.8769 -8189.8769 294.85068 294.85068 23274.907 23274.907 650.56114 650.56114 147000 -8115.3827 -8115.3827 -8189.2968 -8189.2968 286.05535 286.05535 23287.081 23287.081 -293.32025 -293.32025 Loop time of 16.0107 on 1 procs for 1000 steps with 2000 atoms Performance: 5.396 ns/day, 4.447 hours/ns, 62.458 timesteps/s 43.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.787 | 15.787 | 15.787 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033647 | 0.033647 | 0.033647 | 0.0 | 0.21 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.17704 | 0.17704 | 0.17704 | 0.0 | 1.11 Other | | 0.01281 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341122 ave 341122 max 341122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341122 Ave neighs/atom = 170.561 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.196611622023, Press = 0.937853176896079 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 147000 -8115.3827 -8115.3827 -8189.2968 -8189.2968 286.05535 286.05535 23287.081 23287.081 -293.32025 -293.32025 148000 -8112.947 -8112.947 -8188.0332 -8188.0332 290.59123 290.59123 23284.585 23284.585 -188.45397 -188.45397 Loop time of 15.7499 on 1 procs for 1000 steps with 2000 atoms Performance: 5.486 ns/day, 4.375 hours/ns, 63.492 timesteps/s 43.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.518 | 15.518 | 15.518 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073541 | 0.073541 | 0.073541 | 0.0 | 0.47 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.14593 | 0.14593 | 0.14593 | 0.0 | 0.93 Other | | 0.01261 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340896 ave 340896 max 340896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340896 Ave neighs/atom = 170.448 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.196208107324, Press = 0.953478938246237 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 148000 -8112.947 -8112.947 -8188.0332 -8188.0332 290.59123 290.59123 23284.585 23284.585 -188.45397 -188.45397 149000 -8115.8679 -8115.8679 -8190.7832 -8190.7832 289.93008 289.93008 23280.934 23280.934 41.731259 41.731259 Loop time of 14.519 on 1 procs for 1000 steps with 2000 atoms Performance: 5.951 ns/day, 4.033 hours/ns, 68.875 timesteps/s 47.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.226 | 14.226 | 14.226 | 0.0 | 97.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11429 | 0.11429 | 0.11429 | 0.0 | 0.79 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.14644 | 0.14644 | 0.14644 | 0.0 | 1.01 Other | | 0.03277 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340862 ave 340862 max 340862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340862 Ave neighs/atom = 170.431 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.17650430199, Press = 0.952704344408825 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 149000 -8115.8679 -8115.8679 -8190.7832 -8190.7832 289.93008 289.93008 23280.934 23280.934 41.731259 41.731259 150000 -8113.3308 -8113.3308 -8188.8367 -8188.8367 292.21591 292.21591 23276.317 23276.317 775.8945 775.8945 Loop time of 16.1993 on 1 procs for 1000 steps with 2000 atoms Performance: 5.334 ns/day, 4.500 hours/ns, 61.731 timesteps/s 43.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.792 | 15.792 | 15.792 | 0.0 | 97.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053599 | 0.053599 | 0.053599 | 0.0 | 0.33 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.30027 | 0.30027 | 0.30027 | 0.0 | 1.85 Other | | 0.05332 | | | 0.33 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340880 ave 340880 max 340880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340880 Ave neighs/atom = 170.44 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.167370061126, Press = 0.861843264546614 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 150000 -8113.3308 -8113.3308 -8188.8367 -8188.8367 292.21591 292.21591 23276.317 23276.317 775.8945 775.8945 151000 -8113.5358 -8113.5358 -8188.165 -8188.165 288.82261 288.82261 23277.168 23277.168 530.86935 530.86935 Loop time of 15.1867 on 1 procs for 1000 steps with 2000 atoms Performance: 5.689 ns/day, 4.219 hours/ns, 65.847 timesteps/s 46.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.845 | 14.845 | 14.845 | 0.0 | 97.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11713 | 0.11713 | 0.11713 | 0.0 | 0.77 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.21103 | 0.21103 | 0.21103 | 0.0 | 1.39 Other | | 0.01313 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340994 ave 340994 max 340994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340994 Ave neighs/atom = 170.497 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.151211701152, Press = 1.08257472047181 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 151000 -8113.5358 -8113.5358 -8188.165 -8188.165 288.82261 288.82261 23277.168 23277.168 530.86935 530.86935 152000 -8111.11 -8111.11 -8189.8167 -8189.8167 304.60325 304.60325 23295.472 23295.472 -640.50443 -640.50443 Loop time of 16.1592 on 1 procs for 1000 steps with 2000 atoms Performance: 5.347 ns/day, 4.489 hours/ns, 61.884 timesteps/s 42.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.976 | 15.976 | 15.976 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053753 | 0.053753 | 0.053753 | 0.0 | 0.33 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.11712 | 0.11712 | 0.11712 | 0.0 | 0.72 Other | | 0.01256 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340930 ave 340930 max 340930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340930 Ave neighs/atom = 170.465 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.161514018455, Press = 1.03907623271257 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 152000 -8111.11 -8111.11 -8189.8167 -8189.8167 304.60325 304.60325 23295.472 23295.472 -640.50443 -640.50443 153000 -8115.7413 -8115.7413 -8191.726 -8191.726 294.06868 294.06868 23300.145 23300.145 -1279.7937 -1279.7937 Loop time of 15.5825 on 1 procs for 1000 steps with 2000 atoms Performance: 5.545 ns/day, 4.328 hours/ns, 64.175 timesteps/s 44.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.189 | 15.189 | 15.189 | 0.0 | 97.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12387 | 0.12387 | 0.12387 | 0.0 | 0.79 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.21648 | 0.21648 | 0.21648 | 0.0 | 1.39 Other | | 0.05269 | | | 0.34 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340812 ave 340812 max 340812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340812 Ave neighs/atom = 170.406 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.166216852457, Press = 1.10365509009983 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 153000 -8115.7413 -8115.7413 -8191.726 -8191.726 294.06868 294.06868 23300.145 23300.145 -1279.7937 -1279.7937 154000 -8110.8217 -8110.8217 -8186.6562 -8186.6562 293.48762 293.48762 23329.557 23329.557 -3130.6545 -3130.6545 Loop time of 15.2357 on 1 procs for 1000 steps with 2000 atoms Performance: 5.671 ns/day, 4.232 hours/ns, 65.635 timesteps/s 45.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.948 | 14.948 | 14.948 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053524 | 0.053524 | 0.053524 | 0.0 | 0.35 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.20107 | 0.20107 | 0.20107 | 0.0 | 1.32 Other | | 0.03264 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340632 ave 340632 max 340632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340632 Ave neighs/atom = 170.316 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.169682104367, Press = 1.03496733017422 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 154000 -8110.8217 -8110.8217 -8186.6562 -8186.6562 293.48762 293.48762 23329.557 23329.557 -3130.6545 -3130.6545 155000 -8114.328 -8114.328 -8189.9515 -8189.9515 292.67063 292.67063 23315.785 23315.785 -2297.2318 -2297.2318 Loop time of 16.2177 on 1 procs for 1000 steps with 2000 atoms Performance: 5.328 ns/day, 4.505 hours/ns, 61.661 timesteps/s 42.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.864 | 15.864 | 15.864 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03361 | 0.03361 | 0.03361 | 0.0 | 0.21 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.30742 | 0.30742 | 0.30742 | 0.0 | 1.90 Other | | 0.01289 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340738 ave 340738 max 340738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340738 Ave neighs/atom = 170.369 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.179266141875, Press = 0.92181898719895 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 155000 -8114.328 -8114.328 -8189.9515 -8189.9515 292.67063 292.67063 23315.785 23315.785 -2297.2318 -2297.2318 156000 -8110.2503 -8110.2503 -8187.5377 -8187.5377 299.11008 299.11008 23302.662 23302.662 -1294.7581 -1294.7581 Loop time of 14.7912 on 1 procs for 1000 steps with 2000 atoms Performance: 5.841 ns/day, 4.109 hours/ns, 67.608 timesteps/s 46.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.428 | 14.428 | 14.428 | 0.0 | 97.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093687 | 0.093687 | 0.093687 | 0.0 | 0.63 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.23681 | 0.23681 | 0.23681 | 0.0 | 1.60 Other | | 0.03309 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340580 ave 340580 max 340580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340580 Ave neighs/atom = 170.29 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.195336805537, Press = 0.719281785234162 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 156000 -8110.2503 -8110.2503 -8187.5377 -8187.5377 299.11008 299.11008 23302.662 23302.662 -1294.7581 -1294.7581 157000 -8115.1723 -8115.1723 -8190.0032 -8190.0032 289.60354 289.60354 23286.794 23286.794 -399.27197 -399.27197 Loop time of 14.457 on 1 procs for 1000 steps with 2000 atoms Performance: 5.976 ns/day, 4.016 hours/ns, 69.171 timesteps/s 47.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.152 | 14.152 | 14.152 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073938 | 0.073938 | 0.073938 | 0.0 | 0.51 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.19792 | 0.19792 | 0.19792 | 0.0 | 1.37 Other | | 0.03291 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340810 ave 340810 max 340810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340810 Ave neighs/atom = 170.405 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.205942398546, Press = 0.736032265222534 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 157000 -8115.1723 -8115.1723 -8190.0032 -8190.0032 289.60354 289.60354 23286.794 23286.794 -399.27197 -399.27197 158000 -8115.0142 -8115.0142 -8189.2205 -8189.2205 287.18592 287.18592 23290.225 23290.225 -521.08432 -521.08432 Loop time of 15.2582 on 1 procs for 1000 steps with 2000 atoms Performance: 5.663 ns/day, 4.238 hours/ns, 65.539 timesteps/s 45.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.011 | 15.011 | 15.011 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033303 | 0.033303 | 0.033303 | 0.0 | 0.22 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.18131 | 0.18131 | 0.18131 | 0.0 | 1.19 Other | | 0.03304 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340936 ave 340936 max 340936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340936 Ave neighs/atom = 170.468 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.215383846369, Press = 0.712827177199703 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 158000 -8115.0142 -8115.0142 -8189.2205 -8189.2205 287.18592 287.18592 23290.225 23290.225 -521.08432 -521.08432 159000 -8111.8682 -8111.8682 -8187.5384 -8187.5384 292.85156 292.85156 23307.971 23307.971 -1701.5096 -1701.5096 Loop time of 14.8294 on 1 procs for 1000 steps with 2000 atoms Performance: 5.826 ns/day, 4.119 hours/ns, 67.433 timesteps/s 46.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.486 | 14.486 | 14.486 | 0.0 | 97.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083765 | 0.083765 | 0.083765 | 0.0 | 0.56 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.20679 | 0.20679 | 0.20679 | 0.0 | 1.39 Other | | 0.05277 | | | 0.36 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340926 ave 340926 max 340926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340926 Ave neighs/atom = 170.463 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.213217108409, Press = 0.692389313977012 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 159000 -8111.8682 -8111.8682 -8187.5384 -8187.5384 292.85156 292.85156 23307.971 23307.971 -1701.5096 -1701.5096 160000 -8114.7707 -8114.7707 -8190.7274 -8190.7274 293.96017 293.96017 23329.375 23329.375 -3507.3237 -3507.3237 Loop time of 14.9945 on 1 procs for 1000 steps with 2000 atoms Performance: 5.762 ns/day, 4.165 hours/ns, 66.691 timesteps/s 46.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.745 | 14.745 | 14.745 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04851 | 0.04851 | 0.04851 | 0.0 | 0.32 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.16816 | 0.16816 | 0.16816 | 0.0 | 1.12 Other | | 0.03279 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340782 ave 340782 max 340782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340782 Ave neighs/atom = 170.391 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.208943151515, Press = 0.633781596761745 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 160000 -8114.7707 -8114.7707 -8190.7274 -8190.7274 293.96017 293.96017 23329.375 23329.375 -3507.3237 -3507.3237 161000 -8115.5501 -8115.5501 -8191.3401 -8191.3401 293.31515 293.31515 23319.419 23319.419 -2497.0544 -2497.0544 Loop time of 14.5095 on 1 procs for 1000 steps with 2000 atoms Performance: 5.955 ns/day, 4.030 hours/ns, 68.920 timesteps/s 47.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.157 | 14.157 | 14.157 | 0.0 | 97.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15367 | 0.15367 | 0.15367 | 0.0 | 1.06 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.18598 | 0.18598 | 0.18598 | 0.0 | 1.28 Other | | 0.01298 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340530 ave 340530 max 340530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340530 Ave neighs/atom = 170.265 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.216319650634, Press = 0.553798244402332 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 161000 -8115.5501 -8115.5501 -8191.3401 -8191.3401 293.31515 293.31515 23319.419 23319.419 -2497.0544 -2497.0544 162000 -8109.6036 -8109.6036 -8187.9739 -8187.9739 303.30135 303.30135 23322.155 23322.155 -2687.1618 -2687.1618 Loop time of 15.2841 on 1 procs for 1000 steps with 2000 atoms Performance: 5.653 ns/day, 4.246 hours/ns, 65.427 timesteps/s 45.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.99 | 14.99 | 14.99 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074299 | 0.074299 | 0.074299 | 0.0 | 0.49 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.20643 | 0.20643 | 0.20643 | 0.0 | 1.35 Other | | 0.01307 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340542 ave 340542 max 340542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340542 Ave neighs/atom = 170.271 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.218196412079, Press = 0.358456075970606 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 162000 -8109.6036 -8109.6036 -8187.9739 -8187.9739 303.30135 303.30135 23322.155 23322.155 -2687.1618 -2687.1618 163000 -8114.6371 -8114.6371 -8189.3633 -8189.3633 289.19822 289.19822 23306.608 23306.608 -1860.1958 -1860.1958 Loop time of 13.8308 on 1 procs for 1000 steps with 2000 atoms Performance: 6.247 ns/day, 3.842 hours/ns, 72.302 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.609 | 13.609 | 13.609 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053905 | 0.053905 | 0.053905 | 0.0 | 0.39 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.15575 | 0.15575 | 0.15575 | 0.0 | 1.13 Other | | 0.0126 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340604 ave 340604 max 340604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340604 Ave neighs/atom = 170.302 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.235717499356, Press = 0.433185754223684 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 163000 -8114.6371 -8114.6371 -8189.3633 -8189.3633 289.19822 289.19822 23306.608 23306.608 -1860.1958 -1860.1958 164000 -8112.3675 -8112.3675 -8189.825 -8189.825 299.76851 299.76851 23297.898 23297.898 -908.54804 -908.54804 Loop time of 14.9411 on 1 procs for 1000 steps with 2000 atoms Performance: 5.783 ns/day, 4.150 hours/ns, 66.929 timesteps/s 46.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.626 | 14.626 | 14.626 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05375 | 0.05375 | 0.05375 | 0.0 | 0.36 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.20749 | 0.20749 | 0.20749 | 0.0 | 1.39 Other | | 0.05341 | | | 0.36 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340658 ave 340658 max 340658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340658 Ave neighs/atom = 170.329 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.234615059661, Press = 0.559037111354783 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 164000 -8112.3675 -8112.3675 -8189.825 -8189.825 299.76851 299.76851 23297.898 23297.898 -908.54804 -908.54804 165000 -8114.1341 -8114.1341 -8189.8474 -8189.8474 293.01861 293.01861 23288.576 23288.576 -389.31689 -389.31689 Loop time of 14.4321 on 1 procs for 1000 steps with 2000 atoms Performance: 5.987 ns/day, 4.009 hours/ns, 69.290 timesteps/s 47.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.16 | 14.16 | 14.16 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11315 | 0.11315 | 0.11315 | 0.0 | 0.78 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.00 Modify | 0.12641 | 0.12641 | 0.12641 | 0.0 | 0.88 Other | | 0.03266 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340784 ave 340784 max 340784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340784 Ave neighs/atom = 170.392 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.235832315386, Press = 0.532910559266402 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 165000 -8114.1341 -8114.1341 -8189.8474 -8189.8474 293.01861 293.01861 23288.576 23288.576 -389.31689 -389.31689 166000 -8109.2406 -8109.2406 -8189.1565 -8189.1565 309.28251 309.28251 23286.962 23286.962 -155.39286 -155.39286 Loop time of 14.1848 on 1 procs for 1000 steps with 2000 atoms Performance: 6.091 ns/day, 3.940 hours/ns, 70.498 timesteps/s 48.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.971 | 13.971 | 13.971 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093537 | 0.093537 | 0.093537 | 0.0 | 0.66 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.1078 | 0.1078 | 0.1078 | 0.0 | 0.76 Other | | 0.01266 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340846 ave 340846 max 340846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340846 Ave neighs/atom = 170.423 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.251182056081, Press = 0.722601443964999 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 166000 -8109.2406 -8109.2406 -8189.1565 -8189.1565 309.28251 309.28251 23286.962 23286.962 -155.39286 -155.39286 167000 -8116.2955 -8116.2955 -8190.5641 -8190.5641 287.42747 287.42747 23277.993 23277.993 139.84689 139.84689 Loop time of 14.0466 on 1 procs for 1000 steps with 2000 atoms Performance: 6.151 ns/day, 3.902 hours/ns, 71.191 timesteps/s 50.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.778 | 13.778 | 13.778 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034271 | 0.034271 | 0.034271 | 0.0 | 0.24 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.22118 | 0.22118 | 0.22118 | 0.0 | 1.57 Other | | 0.01304 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340754 ave 340754 max 340754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340754 Ave neighs/atom = 170.377 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.256756139984, Press = 0.476998055526225 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 167000 -8116.2955 -8116.2955 -8190.5641 -8190.5641 287.42747 287.42747 23277.993 23277.993 139.84689 139.84689 168000 -8111.4201 -8111.4201 -8189.2728 -8189.2728 301.2983 301.2983 23272.942 23272.942 500.26516 500.26516 Loop time of 15.7825 on 1 procs for 1000 steps with 2000 atoms Performance: 5.474 ns/day, 4.384 hours/ns, 63.361 timesteps/s 45.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.499 | 15.499 | 15.499 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054856 | 0.054856 | 0.054856 | 0.0 | 0.35 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.00 Modify | 0.21503 | 0.21503 | 0.21503 | 0.0 | 1.36 Other | | 0.01357 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340898 ave 340898 max 340898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340898 Ave neighs/atom = 170.449 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.258588443709, Press = 0.323649929128364 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 168000 -8111.4201 -8111.4201 -8189.2728 -8189.2728 301.2983 301.2983 23272.942 23272.942 500.26516 500.26516 169000 -8114.8428 -8114.8428 -8189.4982 -8189.4982 288.9241 288.9241 23248.643 23248.643 2500.647 2500.647 Loop time of 14.6167 on 1 procs for 1000 steps with 2000 atoms Performance: 5.911 ns/day, 4.060 hours/ns, 68.415 timesteps/s 49.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.217 | 14.217 | 14.217 | 0.0 | 97.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12566 | 0.12566 | 0.12566 | 0.0 | 0.86 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.1691 | 0.1691 | 0.1691 | 0.0 | 1.16 Other | | 0.1048 | | | 0.72 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341000 ave 341000 max 341000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341000 Ave neighs/atom = 170.5 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.26695521181, Press = 0.466274624024342 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 169000 -8114.8428 -8114.8428 -8189.4982 -8189.4982 288.9241 288.9241 23248.643 23248.643 2500.647 2500.647 170000 -8112.6774 -8112.6774 -8188.4926 -8188.4926 293.41246 293.41246 23247.34 23247.34 2477.9453 2477.9453 Loop time of 15.2778 on 1 procs for 1000 steps with 2000 atoms Performance: 5.655 ns/day, 4.244 hours/ns, 65.454 timesteps/s 46.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.06 | 15.06 | 15.06 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055248 | 0.055248 | 0.055248 | 0.0 | 0.36 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12958 | 0.12958 | 0.12958 | 0.0 | 0.85 Other | | 0.03331 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341280 ave 341280 max 341280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341280 Ave neighs/atom = 170.64 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.274666813833, Press = 0.67390588322649 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 170000 -8112.6774 -8112.6774 -8188.4926 -8188.4926 293.41246 293.41246 23247.34 23247.34 2477.9453 2477.9453 171000 -8113.041 -8113.041 -8189.1436 -8189.1436 294.52499 294.52499 23237.716 23237.716 3299.0703 3299.0703 Loop time of 14.828 on 1 procs for 1000 steps with 2000 atoms Performance: 5.827 ns/day, 4.119 hours/ns, 67.440 timesteps/s 47.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.562 | 14.562 | 14.562 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054545 | 0.054545 | 0.054545 | 0.0 | 0.37 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.19793 | 0.19793 | 0.19793 | 0.0 | 1.33 Other | | 0.01334 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341328 ave 341328 max 341328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341328 Ave neighs/atom = 170.664 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.271713061534, Press = 0.673584715056129 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 171000 -8113.041 -8113.041 -8189.1436 -8189.1436 294.52499 294.52499 23237.716 23237.716 3299.0703 3299.0703 172000 -8113.294 -8113.294 -8188.3068 -8188.3068 290.30735 290.30735 23208.158 23208.158 5322.1141 5322.1141 Loop time of 14.0625 on 1 procs for 1000 steps with 2000 atoms Performance: 6.144 ns/day, 3.906 hours/ns, 71.111 timesteps/s 49.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.774 | 13.774 | 13.774 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075864 | 0.075864 | 0.075864 | 0.0 | 0.54 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.15915 | 0.15915 | 0.15915 | 0.0 | 1.13 Other | | 0.05338 | | | 0.38 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341260 ave 341260 max 341260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341260 Ave neighs/atom = 170.63 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.288714883546, Press = 0.752824906521917 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 172000 -8113.294 -8113.294 -8188.3068 -8188.3068 290.30735 290.30735 23208.158 23208.158 5322.1141 5322.1141 173000 -8112.6226 -8112.6226 -8189.9429 -8189.9429 299.2378 299.2378 23260.505 23260.505 1677.4083 1677.4083 Loop time of 14.0799 on 1 procs for 1000 steps with 2000 atoms Performance: 6.136 ns/day, 3.911 hours/ns, 71.023 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.744 | 13.744 | 13.744 | 0.0 | 97.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094413 | 0.094413 | 0.094413 | 0.0 | 0.67 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.20801 | 0.20801 | 0.20801 | 0.0 | 1.48 Other | | 0.03298 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341656 ave 341656 max 341656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341656 Ave neighs/atom = 170.828 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.288992945381, Press = 0.824505726565337 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 173000 -8112.6226 -8112.6226 -8189.9429 -8189.9429 299.2378 299.2378 23260.505 23260.505 1677.4083 1677.4083 174000 -8113.4438 -8113.4438 -8190.2624 -8190.2624 297.296 297.296 23266.437 23266.437 1253.7069 1253.7069 Loop time of 13.9749 on 1 procs for 1000 steps with 2000 atoms Performance: 6.183 ns/day, 3.882 hours/ns, 71.557 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.669 | 13.669 | 13.669 | 0.0 | 97.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054432 | 0.054432 | 0.054432 | 0.0 | 0.39 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.00 Modify | 0.2381 | 0.2381 | 0.2381 | 0.0 | 1.70 Other | | 0.01305 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341140 ave 341140 max 341140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341140 Ave neighs/atom = 170.57 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.307679090204, Press = 0.852245134235126 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 174000 -8113.4438 -8113.4438 -8190.2624 -8190.2624 297.296 297.296 23266.437 23266.437 1253.7069 1253.7069 175000 -8112.3252 -8112.3252 -8188.6962 -8188.6962 295.56389 295.56389 23274.078 23274.078 566.04808 566.04808 Loop time of 14.4129 on 1 procs for 1000 steps with 2000 atoms Performance: 5.995 ns/day, 4.004 hours/ns, 69.382 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.053 | 14.053 | 14.053 | 0.0 | 97.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11634 | 0.11634 | 0.11634 | 0.0 | 0.81 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.16978 | 0.16978 | 0.16978 | 0.0 | 1.18 Other | | 0.07355 | | | 0.51 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340986 ave 340986 max 340986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340986 Ave neighs/atom = 170.493 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.307029457089, Press = 0.84872994663051 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 175000 -8112.3252 -8112.3252 -8188.6962 -8188.6962 295.56389 295.56389 23274.078 23274.078 566.04808 566.04808 176000 -8115.846 -8115.846 -8190.1585 -8190.1585 287.59686 287.59686 23261.996 23261.996 1472.8966 1472.8966 Loop time of 14.6161 on 1 procs for 1000 steps with 2000 atoms Performance: 5.911 ns/day, 4.060 hours/ns, 68.417 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.286 | 14.286 | 14.286 | 0.0 | 97.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05581 | 0.05581 | 0.05581 | 0.0 | 0.38 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.22054 | 0.22054 | 0.22054 | 0.0 | 1.51 Other | | 0.05398 | | | 0.37 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341166 ave 341166 max 341166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341166 Ave neighs/atom = 170.583 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.312939066534, Press = 1.17545170848394 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 176000 -8115.846 -8115.846 -8190.1585 -8190.1585 287.59686 287.59686 23261.996 23261.996 1472.8966 1472.8966 177000 -8112.3389 -8112.3389 -8188.8194 -8188.8194 295.9872 295.9872 23281.51 23281.51 197.02907 197.02907 Loop time of 14.484 on 1 procs for 1000 steps with 2000 atoms Performance: 5.965 ns/day, 4.023 hours/ns, 69.042 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.207 | 14.207 | 14.207 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055001 | 0.055001 | 0.055001 | 0.0 | 0.38 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.16854 | 0.16854 | 0.16854 | 0.0 | 1.16 Other | | 0.05386 | | | 0.37 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340928 ave 340928 max 340928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340928 Ave neighs/atom = 170.464 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.311904987791, Press = 1.30931017789081 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 177000 -8112.3389 -8112.3389 -8188.8194 -8188.8194 295.9872 295.9872 23281.51 23281.51 197.02907 197.02907 178000 -8114.6379 -8114.6379 -8189.7686 -8189.7686 290.76364 290.76364 23290.411 23290.411 -515.72322 -515.72322 Loop time of 14.4148 on 1 procs for 1000 steps with 2000 atoms Performance: 5.994 ns/day, 4.004 hours/ns, 69.373 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.166 | 14.166 | 14.166 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095372 | 0.095372 | 0.095372 | 0.0 | 0.66 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.13981 | 0.13981 | 0.13981 | 0.0 | 0.97 Other | | 0.01341 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341050 ave 341050 max 341050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341050 Ave neighs/atom = 170.525 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.31624442528, Press = 0.984664020782378 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 178000 -8114.6379 -8114.6379 -8189.7686 -8189.7686 290.76364 290.76364 23290.411 23290.411 -515.72322 -515.72322 179000 -8112.0158 -8112.0158 -8190.4234 -8190.4234 303.44562 303.44562 23299.188 23299.188 -1099.2143 -1099.2143 Loop time of 14.3625 on 1 procs for 1000 steps with 2000 atoms Performance: 6.016 ns/day, 3.990 hours/ns, 69.626 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.103 | 14.103 | 14.103 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075282 | 0.075282 | 0.075282 | 0.0 | 0.52 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.17057 | 0.17057 | 0.17057 | 0.0 | 1.19 Other | | 0.0133 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340860 ave 340860 max 340860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340860 Ave neighs/atom = 170.43 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.330633431536, Press = 0.724300965611525 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 179000 -8112.0158 -8112.0158 -8190.4234 -8190.4234 303.44562 303.44562 23299.188 23299.188 -1099.2143 -1099.2143 180000 -8111.8011 -8111.8011 -8189.0358 -8189.0358 298.90647 298.90647 23294.587 23294.587 -698.44222 -698.44222 Loop time of 14.6892 on 1 procs for 1000 steps with 2000 atoms Performance: 5.882 ns/day, 4.080 hours/ns, 68.077 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.432 | 14.432 | 14.432 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050819 | 0.050819 | 0.050819 | 0.0 | 0.35 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.19289 | 0.19289 | 0.19289 | 0.0 | 1.31 Other | | 0.01313 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340726 ave 340726 max 340726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340726 Ave neighs/atom = 170.363 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.329016940764, Press = 0.710475914144293 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 180000 -8111.8011 -8111.8011 -8189.0358 -8189.0358 298.90647 298.90647 23294.587 23294.587 -698.44222 -698.44222 181000 -8114.9743 -8114.9743 -8188.2216 -8188.2216 283.4749 283.4749 23301.178 23301.178 -1466.1223 -1466.1223 Loop time of 14.2854 on 1 procs for 1000 steps with 2000 atoms Performance: 6.048 ns/day, 3.968 hours/ns, 70.001 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.825 | 13.825 | 13.825 | 0.0 | 96.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13564 | 0.13564 | 0.13564 | 0.0 | 0.95 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.3095 | 0.3095 | 0.3095 | 0.0 | 2.17 Other | | 0.01544 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340830 ave 340830 max 340830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340830 Ave neighs/atom = 170.415 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.341757923887, Press = 0.78119093651847 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 181000 -8114.9743 -8114.9743 -8188.2216 -8188.2216 283.4749 283.4749 23301.178 23301.178 -1466.1223 -1466.1223 182000 -8110.3387 -8110.3387 -8187.8423 -8187.8423 299.9471 299.9471 23335.311 23335.311 -3716.002 -3716.002 Loop time of 14.2057 on 1 procs for 1000 steps with 2000 atoms Performance: 6.082 ns/day, 3.946 hours/ns, 70.394 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.929 | 13.929 | 13.929 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075423 | 0.075423 | 0.075423 | 0.0 | 0.53 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.16817 | 0.16817 | 0.16817 | 0.0 | 1.18 Other | | 0.03332 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340920 ave 340920 max 340920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340920 Ave neighs/atom = 170.46 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.350823708425, Press = 0.874486985533744 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 182000 -8110.3387 -8110.3387 -8187.8423 -8187.8423 299.9471 299.9471 23335.311 23335.311 -3716.002 -3716.002 183000 -8112.3763 -8112.3763 -8191.7173 -8191.7173 307.05805 307.05805 23318.183 23318.183 -2258.5299 -2258.5299 Loop time of 13.4731 on 1 procs for 1000 steps with 2000 atoms Performance: 6.413 ns/day, 3.743 hours/ns, 74.222 timesteps/s 51.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.219 | 13.219 | 13.219 | 0.0 | 98.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073936 | 0.073936 | 0.073936 | 0.0 | 0.55 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.14689 | 0.14689 | 0.14689 | 0.0 | 1.09 Other | | 0.03293 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340676 ave 340676 max 340676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340676 Ave neighs/atom = 170.338 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.348646965505, Press = 0.751837697313195 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 183000 -8112.3763 -8112.3763 -8191.7173 -8191.7173 307.05805 307.05805 23318.183 23318.183 -2258.5299 -2258.5299 184000 -8115.3383 -8115.3383 -8190.8303 -8190.8303 292.16187 292.16187 23308.612 23308.612 -2106.9335 -2106.9335 Loop time of 13.6405 on 1 procs for 1000 steps with 2000 atoms Performance: 6.334 ns/day, 3.789 hours/ns, 73.311 timesteps/s 51.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.304 | 13.304 | 13.304 | 0.0 | 97.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074458 | 0.074458 | 0.074458 | 0.0 | 0.55 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.2091 | 0.2091 | 0.2091 | 0.0 | 1.53 Other | | 0.05306 | | | 0.39 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340564 ave 340564 max 340564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340564 Ave neighs/atom = 170.282 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.357681814891, Press = 0.601605497428577 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 184000 -8115.3383 -8115.3383 -8190.8303 -8190.8303 292.16187 292.16187 23308.612 23308.612 -2106.9335 -2106.9335 185000 -8113.5132 -8113.5132 -8189.7123 -8189.7123 294.89832 294.89832 23294.654 23294.654 -877.18873 -877.18873 Loop time of 11.8297 on 1 procs for 1000 steps with 2000 atoms Performance: 7.304 ns/day, 3.286 hours/ns, 84.533 timesteps/s 58.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.558 | 11.558 | 11.558 | 0.0 | 97.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073493 | 0.073493 | 0.073493 | 0.0 | 0.62 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.18618 | 0.18618 | 0.18618 | 0.0 | 1.57 Other | | 0.01244 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340698 ave 340698 max 340698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340698 Ave neighs/atom = 170.349 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.362335208608, Press = 0.657330598088574 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 185000 -8113.5132 -8113.5132 -8189.7123 -8189.7123 294.89832 294.89832 23294.654 23294.654 -877.18873 -877.18873 186000 -8116.5103 -8116.5103 -8190.85 -8190.85 287.70258 287.70258 23303.934 23303.934 -1601.5975 -1601.5975 Loop time of 11.883 on 1 procs for 1000 steps with 2000 atoms Performance: 7.271 ns/day, 3.301 hours/ns, 84.154 timesteps/s 58.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.689 | 11.689 | 11.689 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033796 | 0.033796 | 0.033796 | 0.0 | 0.28 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12736 | 0.12736 | 0.12736 | 0.0 | 1.07 Other | | 0.03283 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340848 ave 340848 max 340848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340848 Ave neighs/atom = 170.424 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.362274502473, Press = 0.751351551001796 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 186000 -8116.5103 -8116.5103 -8190.85 -8190.85 287.70258 287.70258 23303.934 23303.934 -1601.5975 -1601.5975 187000 -8113.5477 -8113.5477 -8190.2676 -8190.2676 296.91395 296.91395 23321.5 23321.5 -2830.1665 -2830.1665 Loop time of 10.9904 on 1 procs for 1000 steps with 2000 atoms Performance: 7.861 ns/day, 3.053 hours/ns, 90.988 timesteps/s 62.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.778 | 10.778 | 10.778 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033329 | 0.033329 | 0.033329 | 0.0 | 0.30 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.10595 | 0.10595 | 0.10595 | 0.0 | 0.96 Other | | 0.07272 | | | 0.66 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340574 ave 340574 max 340574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340574 Ave neighs/atom = 170.287 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.353587712345, Press = 0.525812380120455 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 187000 -8113.5477 -8113.5477 -8190.2676 -8190.2676 296.91395 296.91395 23321.5 23321.5 -2830.1665 -2830.1665 188000 -8115.9687 -8115.9687 -8190.7896 -8190.7896 289.56477 289.56477 23322.99 23322.99 -2770.8808 -2770.8808 Loop time of 11.4274 on 1 procs for 1000 steps with 2000 atoms Performance: 7.561 ns/day, 3.174 hours/ns, 87.509 timesteps/s 60.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.194 | 11.194 | 11.194 | 0.0 | 97.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054313 | 0.054313 | 0.054313 | 0.0 | 0.48 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14669 | 0.14669 | 0.14669 | 0.0 | 1.28 Other | | 0.03258 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340728 ave 340728 max 340728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340728 Ave neighs/atom = 170.364 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.345714318872, Press = 0.565696050672079 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 188000 -8115.9687 -8115.9687 -8190.7896 -8190.7896 289.56477 289.56477 23322.99 23322.99 -2770.8808 -2770.8808 189000 -8110.9515 -8110.9515 -8190.1122 -8190.1122 306.35981 306.35981 23369.886 23369.886 -6059.7835 -6059.7835 Loop time of 11.2963 on 1 procs for 1000 steps with 2000 atoms Performance: 7.649 ns/day, 3.138 hours/ns, 88.525 timesteps/s 61.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.061 | 11.061 | 11.061 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07423 | 0.07423 | 0.07423 | 0.0 | 0.66 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14732 | 0.14732 | 0.14732 | 0.0 | 1.30 Other | | 0.01321 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340494 ave 340494 max 340494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340494 Ave neighs/atom = 170.247 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.353807825159, Press = 0.530889352791183 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 189000 -8110.9515 -8110.9515 -8190.1122 -8190.1122 306.35981 306.35981 23369.886 23369.886 -6059.7835 -6059.7835 190000 -8114.0377 -8114.0377 -8188.7026 -8188.7026 288.96059 288.96059 23317.247 23317.247 -2351.1666 -2351.1666 Loop time of 10.7547 on 1 procs for 1000 steps with 2000 atoms Performance: 8.034 ns/day, 2.987 hours/ns, 92.982 timesteps/s 64.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.526 | 10.526 | 10.526 | 0.0 | 97.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048634 | 0.048634 | 0.048634 | 0.0 | 0.45 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.14714 | 0.14714 | 0.14714 | 0.0 | 1.37 Other | | 0.03281 | | | 0.31 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340334 ave 340334 max 340334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340334 Ave neighs/atom = 170.167 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.359228074084, Press = 0.595204740146168 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 190000 -8114.0377 -8114.0377 -8188.7026 -8188.7026 288.96059 288.96059 23317.247 23317.247 -2351.1666 -2351.1666 191000 -8113.7864 -8113.7864 -8188.9395 -8188.9395 290.85015 290.85015 23305.664 23305.664 -1597.5446 -1597.5446 Loop time of 13.4566 on 1 procs for 1000 steps with 2000 atoms Performance: 6.421 ns/day, 3.738 hours/ns, 74.313 timesteps/s 51.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.162 | 13.162 | 13.162 | 0.0 | 97.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073614 | 0.073614 | 0.073614 | 0.0 | 0.55 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.18836 | 0.18836 | 0.18836 | 0.0 | 1.40 Other | | 0.03298 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340684 ave 340684 max 340684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340684 Ave neighs/atom = 170.342 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.3718969421, Press = 0.53101556362063 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 191000 -8113.7864 -8113.7864 -8188.9395 -8188.9395 290.85015 290.85015 23305.664 23305.664 -1597.5446 -1597.5446 192000 -8111.9476 -8111.9476 -8187.1242 -8187.1242 290.94109 290.94109 23272.592 23272.592 864.9965 864.9965 Loop time of 10.6902 on 1 procs for 1000 steps with 2000 atoms Performance: 8.082 ns/day, 2.970 hours/ns, 93.543 timesteps/s 64.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.496 | 10.496 | 10.496 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073741 | 0.073741 | 0.073741 | 0.0 | 0.69 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.10751 | 0.10751 | 0.10751 | 0.0 | 1.01 Other | | 0.01277 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340734 ave 340734 max 340734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340734 Ave neighs/atom = 170.367 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.371601845019, Press = 0.554247471056381 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 192000 -8111.9476 -8111.9476 -8187.1242 -8187.1242 290.94109 290.94109 23272.592 23272.592 864.9965 864.9965 193000 -8118.5914 -8118.5914 -8192.1833 -8192.1833 284.80829 284.80829 23270.702 23270.702 709.36251 709.36251 Loop time of 9.98007 on 1 procs for 1000 steps with 2000 atoms Performance: 8.657 ns/day, 2.772 hours/ns, 100.200 timesteps/s 68.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8071 | 9.8071 | 9.8071 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033363 | 0.033363 | 0.033363 | 0.0 | 0.33 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.10691 | 0.10691 | 0.10691 | 0.0 | 1.07 Other | | 0.03269 | | | 0.33 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341140 ave 341140 max 341140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341140 Ave neighs/atom = 170.57 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.363518970711, Press = 0.520405480636755 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 193000 -8118.5914 -8118.5914 -8192.1833 -8192.1833 284.80829 284.80829 23270.702 23270.702 709.36251 709.36251 194000 -8113.1972 -8113.1972 -8188.5153 -8188.5153 291.48898 291.48898 23262.601 23262.601 1564.967 1564.967 Loop time of 12.23 on 1 procs for 1000 steps with 2000 atoms Performance: 7.065 ns/day, 3.397 hours/ns, 81.766 timesteps/s 56.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.02 | 12.02 | 12.02 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074431 | 0.074431 | 0.074431 | 0.0 | 0.61 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.12286 | 0.12286 | 0.12286 | 0.0 | 1.00 Other | | 0.01267 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340980 ave 340980 max 340980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340980 Ave neighs/atom = 170.49 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.352661197253, Press = 0.105561563782278 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 194000 -8113.1972 -8113.1972 -8188.5153 -8188.5153 291.48898 291.48898 23262.601 23262.601 1564.967 1564.967 195000 -8113.6555 -8113.6555 -8189.1763 -8189.1763 292.27322 292.27322 23249.596 23249.596 2581.6857 2581.6857 Loop time of 10.959 on 1 procs for 1000 steps with 2000 atoms Performance: 7.884 ns/day, 3.044 hours/ns, 91.249 timesteps/s 63.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.765 | 10.765 | 10.765 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074046 | 0.074046 | 0.074046 | 0.0 | 0.68 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.10767 | 0.10767 | 0.10767 | 0.0 | 0.98 Other | | 0.01261 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341288 ave 341288 max 341288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341288 Ave neighs/atom = 170.644 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.338894477842, Press = 0.355032743845996 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 195000 -8113.6555 -8113.6555 -8189.1763 -8189.1763 292.27322 292.27322 23249.596 23249.596 2581.6857 2581.6857 196000 -8115.9457 -8115.9457 -8189.2312 -8189.2312 283.62257 283.62257 23253.348 23253.348 2129.1501 2129.1501 Loop time of 11.9012 on 1 procs for 1000 steps with 2000 atoms Performance: 7.260 ns/day, 3.306 hours/ns, 84.025 timesteps/s 58.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.664 | 11.664 | 11.664 | 0.0 | 98.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036001 | 0.036001 | 0.036001 | 0.0 | 0.30 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.1683 | 0.1683 | 0.1683 | 0.0 | 1.41 Other | | 0.03298 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341228 ave 341228 max 341228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341228 Ave neighs/atom = 170.614 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.339799759567, Press = 0.533813242238858 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 196000 -8115.9457 -8115.9457 -8189.2312 -8189.2312 283.62257 283.62257 23253.348 23253.348 2129.1501 2129.1501 197000 -8110.7292 -8110.7292 -8187.605 -8187.605 297.51723 297.51723 23265.496 23265.496 1317.7057 1317.7057 Loop time of 9.78849 on 1 procs for 1000 steps with 2000 atoms Performance: 8.827 ns/day, 2.719 hours/ns, 102.161 timesteps/s 70.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6549 | 9.6549 | 9.6549 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033601 | 0.033601 | 0.033601 | 0.0 | 0.34 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.087119 | 0.087119 | 0.087119 | 0.0 | 0.89 Other | | 0.01286 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341240 ave 341240 max 341240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341240 Ave neighs/atom = 170.62 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.339048822654, Press = 0.558664087588662 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 197000 -8110.7292 -8110.7292 -8187.605 -8187.605 297.51723 297.51723 23265.496 23265.496 1317.7057 1317.7057 198000 -8115.4496 -8115.4496 -8190.8216 -8190.8216 291.69728 291.69728 23257.907 23257.907 1840.9489 1840.9489 Loop time of 13.2173 on 1 procs for 1000 steps with 2000 atoms Performance: 6.537 ns/day, 3.671 hours/ns, 75.658 timesteps/s 52.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.902 | 12.902 | 12.902 | 0.0 | 97.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13444 | 0.13444 | 0.13444 | 0.0 | 1.02 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.14798 | 0.14798 | 0.14798 | 0.0 | 1.12 Other | | 0.03297 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341124 ave 341124 max 341124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341124 Ave neighs/atom = 170.562 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.347824599097, Press = 0.524858412133496 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 198000 -8115.4496 -8115.4496 -8190.8216 -8190.8216 291.69728 291.69728 23257.907 23257.907 1840.9489 1840.9489 199000 -8115.9499 -8115.9499 -8191.7098 -8191.7098 293.19847 293.19847 23244.499 23244.499 2839.2035 2839.2035 Loop time of 13.9446 on 1 procs for 1000 steps with 2000 atoms Performance: 6.196 ns/day, 3.874 hours/ns, 71.712 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.731 | 13.731 | 13.731 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033594 | 0.033594 | 0.033594 | 0.0 | 0.24 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.16675 | 0.16675 | 0.16675 | 0.0 | 1.20 Other | | 0.01278 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341140 ave 341140 max 341140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341140 Ave neighs/atom = 170.57 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.347678035028, Press = 0.449657178000558 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 199000 -8115.9499 -8115.9499 -8191.7098 -8191.7098 293.19847 293.19847 23244.499 23244.499 2839.2035 2839.2035 200000 -8112.2575 -8112.2575 -8189.3885 -8189.3885 298.50487 298.50487 23204.783 23204.783 5776.2556 5776.2556 Loop time of 13.7529 on 1 procs for 1000 steps with 2000 atoms Performance: 6.282 ns/day, 3.820 hours/ns, 72.712 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.439 | 13.439 | 13.439 | 0.0 | 97.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053471 | 0.053471 | 0.053471 | 0.0 | 0.39 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.20705 | 0.20705 | 0.20705 | 0.0 | 1.51 Other | | 0.05287 | | | 0.38 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341292 ave 341292 max 341292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341292 Ave neighs/atom = 170.646 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.334946394087, Press = 0.470359329592164 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 200000 -8112.2575 -8112.2575 -8189.3885 -8189.3885 298.50487 298.50487 23204.783 23204.783 5776.2556 5776.2556 201000 -8116.3037 -8116.3037 -8189.5174 -8189.5174 283.34446 283.34446 23237.969 23237.969 3061.1622 3061.1622 Loop time of 13.3151 on 1 procs for 1000 steps with 2000 atoms Performance: 6.489 ns/day, 3.699 hours/ns, 75.103 timesteps/s 52.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.142 | 13.142 | 13.142 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053474 | 0.053474 | 0.053474 | 0.0 | 0.40 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.10681 | 0.10681 | 0.10681 | 0.0 | 0.80 Other | | 0.01291 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341678 ave 341678 max 341678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341678 Ave neighs/atom = 170.839 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.326776888293, Press = 0.712823943062056 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 201000 -8116.3037 -8116.3037 -8189.5174 -8189.5174 283.34446 283.34446 23237.969 23237.969 3061.1622 3061.1622 202000 -8112.5622 -8112.5622 -8187.88 -8187.88 291.48762 291.48762 23260.647 23260.647 1748.4952 1748.4952 Loop time of 13.9658 on 1 procs for 1000 steps with 2000 atoms Performance: 6.187 ns/day, 3.879 hours/ns, 71.603 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.71 | 13.71 | 13.71 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093541 | 0.093541 | 0.093541 | 0.0 | 0.67 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.14936 | 0.14936 | 0.14936 | 0.0 | 1.07 Other | | 0.01303 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341382 ave 341382 max 341382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341382 Ave neighs/atom = 170.691 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.337303712108, Press = 0.708545318940087 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 202000 -8112.5622 -8112.5622 -8187.88 -8187.88 291.48762 291.48762 23260.647 23260.647 1748.4952 1748.4952 203000 -8114.0246 -8114.0246 -8188.6136 -8188.6136 288.66703 288.66703 23262.856 23262.856 1354.5797 1354.5797 Loop time of 11.0035 on 1 procs for 1000 steps with 2000 atoms Performance: 7.852 ns/day, 3.057 hours/ns, 90.880 timesteps/s 62.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.832 | 10.832 | 10.832 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053469 | 0.053469 | 0.053469 | 0.0 | 0.49 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.10536 | 0.10536 | 0.10536 | 0.0 | 0.96 Other | | 0.01297 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341090 ave 341090 max 341090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341090 Ave neighs/atom = 170.545 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.335717354438, Press = 0.642289479793816 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 203000 -8114.0246 -8114.0246 -8188.6136 -8188.6136 288.66703 288.66703 23262.856 23262.856 1354.5797 1354.5797 204000 -8113.1716 -8113.1716 -8187.0201 -8187.0201 285.80136 285.80136 23265.179 23265.179 1409.3261 1409.3261 Loop time of 11.6576 on 1 procs for 1000 steps with 2000 atoms Performance: 7.411 ns/day, 3.238 hours/ns, 85.781 timesteps/s 59.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.465 | 11.465 | 11.465 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033293 | 0.033293 | 0.033293 | 0.0 | 0.29 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.12671 | 0.12671 | 0.12671 | 0.0 | 1.09 Other | | 0.03295 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341166 ave 341166 max 341166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341166 Ave neighs/atom = 170.583 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.342834696726, Press = 0.653911084829811 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 204000 -8113.1716 -8113.1716 -8187.0201 -8187.0201 285.80136 285.80136 23265.179 23265.179 1409.3261 1409.3261 205000 -8111.9184 -8111.9184 -8187.1271 -8187.1271 291.06527 291.06527 23261.322 23261.322 1547.9482 1547.9482 Loop time of 13.5418 on 1 procs for 1000 steps with 2000 atoms Performance: 6.380 ns/day, 3.762 hours/ns, 73.845 timesteps/s 51.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.267 | 13.267 | 13.267 | 0.0 | 97.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053811 | 0.053811 | 0.053811 | 0.0 | 0.40 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.20781 | 0.20781 | 0.20781 | 0.0 | 1.53 Other | | 0.01274 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341218 ave 341218 max 341218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341218 Ave neighs/atom = 170.609 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.342248364779, Press = 0.733077066192205 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 205000 -8111.9184 -8111.9184 -8187.1271 -8187.1271 291.06527 291.06527 23261.322 23261.322 1547.9482 1547.9482 206000 -8114.1165 -8114.1165 -8187.9757 -8187.9757 285.84263 285.84263 23258.537 23258.537 1771.366 1771.366 Loop time of 10.4628 on 1 procs for 1000 steps with 2000 atoms Performance: 8.258 ns/day, 2.906 hours/ns, 95.577 timesteps/s 65.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.289 | 10.289 | 10.289 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053723 | 0.053723 | 0.053723 | 0.0 | 0.51 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.086856 | 0.086856 | 0.086856 | 0.0 | 0.83 Other | | 0.03273 | | | 0.31 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341222 ave 341222 max 341222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341222 Ave neighs/atom = 170.611 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.33794678726, Press = 0.698258832157093 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 206000 -8114.1165 -8114.1165 -8187.9757 -8187.9757 285.84263 285.84263 23258.537 23258.537 1771.366 1771.366 207000 -8112.0207 -8112.0207 -8187.678 -8187.678 292.8019 292.8019 23254.534 23254.534 2116.2866 2116.2866 Loop time of 12.1509 on 1 procs for 1000 steps with 2000 atoms Performance: 7.111 ns/day, 3.375 hours/ns, 82.298 timesteps/s 57.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.927 | 11.927 | 11.927 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053492 | 0.053492 | 0.053492 | 0.0 | 0.44 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.15787 | 0.15787 | 0.15787 | 0.0 | 1.30 Other | | 0.01285 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341192 ave 341192 max 341192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341192 Ave neighs/atom = 170.596 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.337789923057, Press = 0.724557107005727 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 207000 -8112.0207 -8112.0207 -8187.678 -8187.678 292.8019 292.8019 23254.534 23254.534 2116.2866 2116.2866 208000 -8114.7643 -8114.7643 -8190.5667 -8190.5667 293.36305 293.36305 23250.302 23250.302 2438.1429 2438.1429 Loop time of 12.1425 on 1 procs for 1000 steps with 2000 atoms Performance: 7.115 ns/day, 3.373 hours/ns, 82.355 timesteps/s 57.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.87 | 11.87 | 11.87 | 0.0 | 97.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073812 | 0.073812 | 0.073812 | 0.0 | 0.61 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.18621 | 0.18621 | 0.18621 | 0.0 | 1.53 Other | | 0.01275 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341156 ave 341156 max 341156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341156 Ave neighs/atom = 170.578 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.342127903019, Press = 0.984497127558177 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 208000 -8114.7643 -8114.7643 -8190.5667 -8190.5667 293.36305 293.36305 23250.302 23250.302 2438.1429 2438.1429 209000 -8112.9905 -8112.9905 -8189.9172 -8189.9172 297.71404 297.71404 23271.81 23271.81 830.58914 830.58914 Loop time of 12.7199 on 1 procs for 1000 steps with 2000 atoms Performance: 6.793 ns/day, 3.533 hours/ns, 78.617 timesteps/s 54.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.546 | 12.546 | 12.546 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033382 | 0.033382 | 0.033382 | 0.0 | 0.26 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.12742 | 0.12742 | 0.12742 | 0.0 | 1.00 Other | | 0.01297 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341228 ave 341228 max 341228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341228 Ave neighs/atom = 170.614 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.346436691635, Press = 0.941110421427657 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 209000 -8112.9905 -8112.9905 -8189.9172 -8189.9172 297.71404 297.71404 23271.81 23271.81 830.58914 830.58914 210000 -8113.861 -8113.861 -8189.7977 -8189.7977 293.88274 293.88274 23282.091 23282.091 39.420007 39.420007 Loop time of 13.1301 on 1 procs for 1000 steps with 2000 atoms Performance: 6.580 ns/day, 3.647 hours/ns, 76.161 timesteps/s 52.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.896 | 12.896 | 12.896 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053383 | 0.053383 | 0.053383 | 0.0 | 0.41 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.00 Modify | 0.14727 | 0.14727 | 0.14727 | 0.0 | 1.12 Other | | 0.033 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340996 ave 340996 max 340996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340996 Ave neighs/atom = 170.498 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.343175866695, Press = 0.808246627665511 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 210000 -8113.861 -8113.861 -8189.7977 -8189.7977 293.88274 293.88274 23282.091 23282.091 39.420007 39.420007 211000 -8114.7478 -8114.7478 -8190.6357 -8190.6357 293.69404 293.69404 23280.007 23280.007 328.41133 328.41133 Loop time of 12.081 on 1 procs for 1000 steps with 2000 atoms Performance: 7.152 ns/day, 3.356 hours/ns, 82.774 timesteps/s 56.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.847 | 11.847 | 11.847 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073958 | 0.073958 | 0.073958 | 0.0 | 0.61 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.00 Modify | 0.14721 | 0.14721 | 0.14721 | 0.0 | 1.22 Other | | 0.01265 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340984 ave 340984 max 340984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340984 Ave neighs/atom = 170.492 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.346191328162, Press = 0.71609719106197 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 211000 -8114.7478 -8114.7478 -8190.6357 -8190.6357 293.69404 293.69404 23280.007 23280.007 328.41133 328.41133 212000 -8112.9229 -8112.9229 -8189.2319 -8189.2319 295.32354 295.32354 23277.438 23277.438 483.74689 483.74689 Loop time of 10.3339 on 1 procs for 1000 steps with 2000 atoms Performance: 8.361 ns/day, 2.871 hours/ns, 96.769 timesteps/s 66.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.122 | 10.122 | 10.122 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073761 | 0.073761 | 0.073761 | 0.0 | 0.71 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.12599 | 0.12599 | 0.12599 | 0.0 | 1.22 Other | | 0.01248 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340880 ave 340880 max 340880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340880 Ave neighs/atom = 170.44 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.360504980008, Press = 0.838820648328697 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 212000 -8112.9229 -8112.9229 -8189.2319 -8189.2319 295.32354 295.32354 23277.438 23277.438 483.74689 483.74689 213000 -8113.5129 -8113.5129 -8188.6312 -8188.6312 290.7154 290.7154 23285.179 23285.179 -3.1790743 -3.1790743 Loop time of 10.7196 on 1 procs for 1000 steps with 2000 atoms Performance: 8.060 ns/day, 2.978 hours/ns, 93.287 timesteps/s 68.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.56 | 10.56 | 10.56 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035019 | 0.035019 | 0.035019 | 0.0 | 0.33 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.11133 | 0.11133 | 0.11133 | 0.0 | 1.04 Other | | 0.01337 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340970 ave 340970 max 340970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340970 Ave neighs/atom = 170.485 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.364287869973, Press = 0.889848892026285 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 213000 -8113.5129 -8113.5129 -8188.6312 -8188.6312 290.7154 290.7154 23285.179 23285.179 -3.1790743 -3.1790743 214000 -8116.3486 -8116.3486 -8192.1704 -8192.1704 293.43838 293.43838 23287.034 23287.034 -431.85633 -431.85633 Loop time of 12.3584 on 1 procs for 1000 steps with 2000 atoms Performance: 6.991 ns/day, 3.433 hours/ns, 80.916 timesteps/s 57.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.201 | 12.201 | 12.201 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034117 | 0.034117 | 0.034117 | 0.0 | 0.28 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.10982 | 0.10982 | 0.10982 | 0.0 | 0.89 Other | | 0.01303 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340770 ave 340770 max 340770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340770 Ave neighs/atom = 170.385 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.363591316925, Press = 1.19601473626832 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 214000 -8116.3486 -8116.3486 -8192.1704 -8192.1704 293.43838 293.43838 23287.034 23287.034 -431.85633 -431.85633 215000 -8115.2491 -8115.2491 -8188.9815 -8188.9815 285.35173 285.35173 23296.201 23296.201 -1057.9741 -1057.9741 Loop time of 12.8651 on 1 procs for 1000 steps with 2000 atoms Performance: 6.716 ns/day, 3.574 hours/ns, 77.730 timesteps/s 53.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.691 | 12.691 | 12.691 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03389 | 0.03389 | 0.03389 | 0.0 | 0.26 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.10754 | 0.10754 | 0.10754 | 0.0 | 0.84 Other | | 0.03257 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340912 ave 340912 max 340912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340912 Ave neighs/atom = 170.456 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.36037729633, Press = 1.00931579685741 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 215000 -8115.2491 -8115.2491 -8188.9815 -8188.9815 285.35173 285.35173 23296.201 23296.201 -1057.9741 -1057.9741 216000 -8113.4894 -8113.4894 -8190.0479 -8190.0479 296.28935 296.28935 23287.315 23287.315 -171.09427 -171.09427 Loop time of 12.6338 on 1 procs for 1000 steps with 2000 atoms Performance: 6.839 ns/day, 3.509 hours/ns, 79.153 timesteps/s 54.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.3 | 12.3 | 12.3 | 0.0 | 97.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093803 | 0.093803 | 0.093803 | 0.0 | 0.74 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.2073 | 0.2073 | 0.2073 | 0.0 | 1.64 Other | | 0.03295 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340908 ave 340908 max 340908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340908 Ave neighs/atom = 170.454 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.366693509193, Press = 0.925207712362732 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 216000 -8113.4894 -8113.4894 -8190.0479 -8190.0479 296.28935 296.28935 23287.315 23287.315 -171.09427 -171.09427 217000 -8115.3739 -8115.3739 -8191.3477 -8191.3477 294.02644 294.02644 23304.39 23304.39 -1700.102 -1700.102 Loop time of 12.7499 on 1 procs for 1000 steps with 2000 atoms Performance: 6.777 ns/day, 3.542 hours/ns, 78.432 timesteps/s 55.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.471 | 12.471 | 12.471 | 0.0 | 97.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093826 | 0.093826 | 0.093826 | 0.0 | 0.74 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.14938 | 0.14938 | 0.14938 | 0.0 | 1.17 Other | | 0.03568 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340898 ave 340898 max 340898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340898 Ave neighs/atom = 170.449 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.373852565456, Press = 0.790251211285847 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 217000 -8115.3739 -8115.3739 -8191.3477 -8191.3477 294.02644 294.02644 23304.39 23304.39 -1700.102 -1700.102 218000 -8109.2859 -8109.2859 -8185.2683 -8185.2683 294.05977 294.05977 23310.384 23310.384 -1894.0094 -1894.0094 Loop time of 11.4782 on 1 procs for 1000 steps with 2000 atoms Performance: 7.527 ns/day, 3.188 hours/ns, 87.122 timesteps/s 59.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.233 | 11.233 | 11.233 | 0.0 | 97.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093371 | 0.093371 | 0.093371 | 0.0 | 0.81 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.13892 | 0.13892 | 0.13892 | 0.0 | 1.21 Other | | 0.01272 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340686 ave 340686 max 340686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340686 Ave neighs/atom = 170.343 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.378598429218, Press = 0.65908193276178 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 218000 -8109.2859 -8109.2859 -8185.2683 -8185.2683 294.05977 294.05977 23310.384 23310.384 -1894.0094 -1894.0094 219000 -8114.8591 -8114.8591 -8191.1556 -8191.1556 295.27507 295.27507 23313.98 23313.98 -2227.0564 -2227.0564 Loop time of 12.7779 on 1 procs for 1000 steps with 2000 atoms Performance: 6.762 ns/day, 3.549 hours/ns, 78.260 timesteps/s 54.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.605 | 12.605 | 12.605 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053624 | 0.053624 | 0.053624 | 0.0 | 0.42 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.10658 | 0.10658 | 0.10658 | 0.0 | 0.83 Other | | 0.01288 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340774 ave 340774 max 340774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340774 Ave neighs/atom = 170.387 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.381211920542, Press = 0.696970202778377 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 219000 -8114.8591 -8114.8591 -8191.1556 -8191.1556 295.27507 295.27507 23313.98 23313.98 -2227.0564 -2227.0564 220000 -8115.6368 -8115.6368 -8189.887 -8189.887 287.35586 287.35586 23350.356 23350.356 -4797.193 -4797.193 Loop time of 11.2136 on 1 procs for 1000 steps with 2000 atoms Performance: 7.705 ns/day, 3.115 hours/ns, 89.178 timesteps/s 61.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.019 | 11.019 | 11.019 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034134 | 0.034134 | 0.034134 | 0.0 | 0.30 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.1476 | 0.1476 | 0.1476 | 0.0 | 1.32 Other | | 0.01269 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340706 ave 340706 max 340706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340706 Ave neighs/atom = 170.353 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.377043797088, Press = 0.579968095231431 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 220000 -8115.6368 -8115.6368 -8189.887 -8189.887 287.35586 287.35586 23350.356 23350.356 -4797.193 -4797.193 221000 -8112.2317 -8112.2317 -8187.3523 -8187.3523 290.72446 290.72446 23328.576 23328.576 -3318.5127 -3318.5127 Loop time of 12.4691 on 1 procs for 1000 steps with 2000 atoms Performance: 6.929 ns/day, 3.464 hours/ns, 80.198 timesteps/s 55.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.276 | 12.276 | 12.276 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053473 | 0.053473 | 0.053473 | 0.0 | 0.43 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.1268 | 0.1268 | 0.1268 | 0.0 | 1.02 Other | | 0.01285 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340200 ave 340200 max 340200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340200 Ave neighs/atom = 170.1 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.364651216349, Press = 0.491762775699648 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 221000 -8112.2317 -8112.2317 -8187.3523 -8187.3523 290.72446 290.72446 23328.576 23328.576 -3318.5127 -3318.5127 222000 -8113.8321 -8113.8321 -8189.6264 -8189.6264 293.33182 293.33182 23292.304 23292.304 -680.06718 -680.06718 Loop time of 10.7562 on 1 procs for 1000 steps with 2000 atoms Performance: 8.033 ns/day, 2.988 hours/ns, 92.969 timesteps/s 63.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.541 | 10.541 | 10.541 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095093 | 0.095093 | 0.095093 | 0.0 | 0.88 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.10763 | 0.10763 | 0.10763 | 0.0 | 1.00 Other | | 0.01295 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340670 ave 340670 max 340670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340670 Ave neighs/atom = 170.335 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.364110271371, Press = 0.538376022799868 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 222000 -8113.8321 -8113.8321 -8189.6264 -8189.6264 293.33182 293.33182 23292.304 23292.304 -680.06718 -680.06718 223000 -8112.9528 -8112.9528 -8189.2362 -8189.2362 295.22485 295.22485 23296.639 23296.639 -950.87175 -950.87175 Loop time of 11.0986 on 1 procs for 1000 steps with 2000 atoms Performance: 7.785 ns/day, 3.083 hours/ns, 90.102 timesteps/s 63.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.963 | 10.963 | 10.963 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033965 | 0.033965 | 0.033965 | 0.0 | 0.31 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.089282 | 0.089282 | 0.089282 | 0.0 | 0.80 Other | | 0.0128 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340730 ave 340730 max 340730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340730 Ave neighs/atom = 170.365 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.376046665686, Press = 0.447203328920575 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 223000 -8112.9528 -8112.9528 -8189.2362 -8189.2362 295.22485 295.22485 23296.639 23296.639 -950.87175 -950.87175 224000 -8114.8383 -8114.8383 -8189.4674 -8189.4674 288.82222 288.82222 23317.297 23317.297 -2879.6886 -2879.6886 Loop time of 11.5451 on 1 procs for 1000 steps with 2000 atoms Performance: 7.484 ns/day, 3.207 hours/ns, 86.617 timesteps/s 60.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.308 | 11.308 | 11.308 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075004 | 0.075004 | 0.075004 | 0.0 | 0.65 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.14915 | 0.14915 | 0.14915 | 0.0 | 1.29 Other | | 0.01294 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340820 ave 340820 max 340820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340820 Ave neighs/atom = 170.41 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.376637441033, Press = 0.29990592948186 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 224000 -8114.8383 -8114.8383 -8189.4674 -8189.4674 288.82222 288.82222 23317.297 23317.297 -2879.6886 -2879.6886 225000 -8115.0623 -8115.0623 -8190.3297 -8190.3297 291.2926 291.2926 23316.714 23316.714 -2620.8038 -2620.8038 Loop time of 11.898 on 1 procs for 1000 steps with 2000 atoms Performance: 7.262 ns/day, 3.305 hours/ns, 84.048 timesteps/s 58.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.66 | 11.66 | 11.66 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076143 | 0.076143 | 0.076143 | 0.0 | 0.64 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.12893 | 0.12893 | 0.12893 | 0.0 | 1.08 Other | | 0.033 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340690 ave 340690 max 340690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340690 Ave neighs/atom = 170.345 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.378290754079, Press = 0.247738072519712 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 225000 -8115.0623 -8115.0623 -8190.3297 -8190.3297 291.2926 291.2926 23316.714 23316.714 -2620.8038 -2620.8038 226000 -8111.5575 -8111.5575 -8188.5411 -8188.5411 297.93438 297.93438 23301.927 23301.927 -1339.3704 -1339.3704 Loop time of 11.7332 on 1 procs for 1000 steps with 2000 atoms Performance: 7.364 ns/day, 3.259 hours/ns, 85.228 timesteps/s 59.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.477 | 11.477 | 11.477 | 0.0 | 97.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11661 | 0.11661 | 0.11661 | 0.0 | 0.99 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.12704 | 0.12704 | 0.12704 | 0.0 | 1.08 Other | | 0.01278 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340708 ave 340708 max 340708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340708 Ave neighs/atom = 170.354 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.380046479837, Press = 0.421819423701988 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 226000 -8111.5575 -8111.5575 -8188.5411 -8188.5411 297.93438 297.93438 23301.927 23301.927 -1339.3704 -1339.3704 227000 -8115.213 -8115.213 -8190.6586 -8190.6586 291.98226 291.98226 23293.13 23293.13 -963.99841 -963.99841 Loop time of 11.8715 on 1 procs for 1000 steps with 2000 atoms Performance: 7.278 ns/day, 3.298 hours/ns, 84.235 timesteps/s 58.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.656 | 11.656 | 11.656 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073581 | 0.073581 | 0.073581 | 0.0 | 0.62 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.12875 | 0.12875 | 0.12875 | 0.0 | 1.08 Other | | 0.01322 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340870 ave 340870 max 340870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340870 Ave neighs/atom = 170.435 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.381225903777, Press = 0.491336627435218 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 227000 -8115.213 -8115.213 -8190.6586 -8190.6586 291.98226 291.98226 23293.13 23293.13 -963.99841 -963.99841 228000 -8112.1787 -8112.1787 -8189.3649 -8189.3649 298.71854 298.71854 23289.158 23289.158 -496.94125 -496.94125 Loop time of 13.6195 on 1 procs for 1000 steps with 2000 atoms Performance: 6.344 ns/day, 3.783 hours/ns, 73.424 timesteps/s 51.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.404 | 13.404 | 13.404 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034403 | 0.034403 | 0.034403 | 0.0 | 0.25 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.14709 | 0.14709 | 0.14709 | 0.0 | 1.08 Other | | 0.03434 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340832 ave 340832 max 340832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340832 Ave neighs/atom = 170.416 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.37531767218, Press = 0.429212844178166 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 228000 -8112.1787 -8112.1787 -8189.3649 -8189.3649 298.71854 298.71854 23289.158 23289.158 -496.94125 -496.94125 229000 -8116.4708 -8116.4708 -8192.3564 -8192.3564 293.68483 293.68483 23283.454 23283.454 -27.560158 -27.560158 Loop time of 11.6041 on 1 procs for 1000 steps with 2000 atoms Performance: 7.446 ns/day, 3.223 hours/ns, 86.177 timesteps/s 60.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.35 | 11.35 | 11.35 | 0.0 | 97.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073921 | 0.073921 | 0.073921 | 0.0 | 0.64 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.14716 | 0.14716 | 0.14716 | 0.0 | 1.27 Other | | 0.03322 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340904 ave 340904 max 340904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340904 Ave neighs/atom = 170.452 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.367420668338, Press = 0.251860343837059 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 229000 -8116.4708 -8116.4708 -8192.3564 -8192.3564 293.68483 293.68483 23283.454 23283.454 -27.560158 -27.560158 230000 -8113.4669 -8113.4669 -8187.6521 -8187.6521 287.10461 287.10461 23286.102 23286.102 -411.85768 -411.85768 Loop time of 11.3529 on 1 procs for 1000 steps with 2000 atoms Performance: 7.610 ns/day, 3.154 hours/ns, 88.083 timesteps/s 60.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.11 | 11.11 | 11.11 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063001 | 0.063001 | 0.063001 | 0.0 | 0.55 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.16659 | 0.16659 | 0.16659 | 0.0 | 1.47 Other | | 0.01303 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340786 ave 340786 max 340786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340786 Ave neighs/atom = 170.393 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.365685241606, Press = 0.04650139752899 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 230000 -8113.4669 -8113.4669 -8187.6521 -8187.6521 287.10461 287.10461 23286.102 23286.102 -411.85768 -411.85768 231000 -8115.2864 -8115.2864 -8191.2902 -8191.2902 294.14238 294.14238 23280.303 23280.303 170.1995 170.1995 Loop time of 12.0838 on 1 procs for 1000 steps with 2000 atoms Performance: 7.150 ns/day, 3.357 hours/ns, 82.755 timesteps/s 56.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.871 | 11.871 | 11.871 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033615 | 0.033615 | 0.033615 | 0.0 | 0.28 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.12665 | 0.12665 | 0.12665 | 0.0 | 1.05 Other | | 0.05296 | | | 0.44 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340852 ave 340852 max 340852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340852 Ave neighs/atom = 170.426 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.367915373894, Press = 0.394397729005849 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 231000 -8115.2864 -8115.2864 -8191.2902 -8191.2902 294.14238 294.14238 23280.303 23280.303 170.1995 170.1995 232000 -8114.7398 -8114.7398 -8191.4212 -8191.4212 296.76482 296.76482 23283.73 23283.73 -204.82285 -204.82285 Loop time of 10.3207 on 1 procs for 1000 steps with 2000 atoms Performance: 8.371 ns/day, 2.867 hours/ns, 96.892 timesteps/s 66.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.086 | 10.086 | 10.086 | 0.0 | 97.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093773 | 0.093773 | 0.093773 | 0.0 | 0.91 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.12802 | 0.12802 | 0.12802 | 0.0 | 1.24 Other | | 0.01284 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340892 ave 340892 max 340892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340892 Ave neighs/atom = 170.446 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.373314024517, Press = 0.405853083617706 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 232000 -8114.7398 -8114.7398 -8191.4212 -8191.4212 296.76482 296.76482 23283.73 23283.73 -204.82285 -204.82285 233000 -8112.7656 -8112.7656 -8189.9814 -8189.9814 298.83319 298.83319 23306.736 23306.736 -1980.3187 -1980.3187 Loop time of 12.7023 on 1 procs for 1000 steps with 2000 atoms Performance: 6.802 ns/day, 3.528 hours/ns, 78.726 timesteps/s 53.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.41 | 12.41 | 12.41 | 0.0 | 97.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053401 | 0.053401 | 0.053401 | 0.0 | 0.42 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.20646 | 0.20646 | 0.20646 | 0.0 | 1.63 Other | | 0.03257 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340794 ave 340794 max 340794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340794 Ave neighs/atom = 170.397 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.3837618418, Press = 0.346533109173894 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 233000 -8112.7656 -8112.7656 -8189.9814 -8189.9814 298.83319 298.83319 23306.736 23306.736 -1980.3187 -1980.3187 234000 -8116.0943 -8116.0943 -8191.572 -8191.572 292.10627 292.10627 23291.768 23291.768 -903.93335 -903.93335 Loop time of 11.7391 on 1 procs for 1000 steps with 2000 atoms Performance: 7.360 ns/day, 3.261 hours/ns, 85.185 timesteps/s 58.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.527 | 11.527 | 11.527 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053828 | 0.053828 | 0.053828 | 0.0 | 0.46 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.14555 | 0.14555 | 0.14555 | 0.0 | 1.24 Other | | 0.0129 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340924 ave 340924 max 340924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340924 Ave neighs/atom = 170.462 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.385001517114, Press = 0.351491903781931 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 234000 -8116.0943 -8116.0943 -8191.572 -8191.572 292.10627 292.10627 23291.768 23291.768 -903.93335 -903.93335 235000 -8112.8051 -8112.8051 -8189.3043 -8189.3043 296.05959 296.05959 23286.272 23286.272 -350.87002 -350.87002 Loop time of 11.619 on 1 procs for 1000 steps with 2000 atoms Performance: 7.436 ns/day, 3.227 hours/ns, 86.066 timesteps/s 59.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.426 | 11.426 | 11.426 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033304 | 0.033304 | 0.033304 | 0.0 | 0.29 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.14663 | 0.14663 | 0.14663 | 0.0 | 1.26 Other | | 0.01272 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340886 ave 340886 max 340886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340886 Ave neighs/atom = 170.443 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.382198409921, Press = 0.492522073366575 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 235000 -8112.8051 -8112.8051 -8189.3043 -8189.3043 296.05959 296.05959 23286.272 23286.272 -350.87002 -350.87002 236000 -8115.5363 -8115.5363 -8190.5431 -8190.5431 290.2842 290.2842 23292.289 23292.289 -1026.0289 -1026.0289 Loop time of 11.7856 on 1 procs for 1000 steps with 2000 atoms Performance: 7.331 ns/day, 3.274 hours/ns, 84.849 timesteps/s 57.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.632 | 11.632 | 11.632 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032523 | 0.032523 | 0.032523 | 0.0 | 0.28 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.10899 | 0.10899 | 0.10899 | 0.0 | 0.92 Other | | 0.01239 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341010 ave 341010 max 341010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341010 Ave neighs/atom = 170.505 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.367515804395, Press = 0.50413504228417 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 236000 -8115.5363 -8115.5363 -8190.5431 -8190.5431 290.2842 290.2842 23292.289 23292.289 -1026.0289 -1026.0289 237000 -8113.9984 -8113.9984 -8189.8724 -8189.8724 293.64023 293.64023 23287.602 23287.602 -479.19046 -479.19046 Loop time of 11.3293 on 1 procs for 1000 steps with 2000 atoms Performance: 7.626 ns/day, 3.147 hours/ns, 88.266 timesteps/s 60.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.156 | 11.156 | 11.156 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033514 | 0.033514 | 0.033514 | 0.0 | 0.30 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.10727 | 0.10727 | 0.10727 | 0.0 | 0.95 Other | | 0.03286 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341012 ave 341012 max 341012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341012 Ave neighs/atom = 170.506 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.366614561455, Press = 0.519565906815281 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 237000 -8113.9984 -8113.9984 -8189.8724 -8189.8724 293.64023 293.64023 23287.602 23287.602 -479.19046 -479.19046 238000 -8114.4015 -8114.4015 -8188.5288 -8188.5288 286.88006 286.88006 23282.673 23282.673 99.694498 99.694498 Loop time of 12.6844 on 1 procs for 1000 steps with 2000 atoms Performance: 6.812 ns/day, 3.523 hours/ns, 78.837 timesteps/s 54.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.413 | 12.413 | 12.413 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072965 | 0.072965 | 0.072965 | 0.0 | 0.58 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.16593 | 0.16593 | 0.16593 | 0.0 | 1.31 Other | | 0.03286 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340978 ave 340978 max 340978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340978 Ave neighs/atom = 170.489 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.354442576205, Press = 0.391411549905882 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 238000 -8114.4015 -8114.4015 -8188.5288 -8188.5288 286.88006 286.88006 23282.673 23282.673 99.694498 99.694498 239000 -8115.5955 -8115.5955 -8189.0681 -8189.0681 284.34657 284.34657 23268.552 23268.552 589.63636 589.63636 Loop time of 14.3004 on 1 procs for 1000 steps with 2000 atoms Performance: 6.042 ns/day, 3.972 hours/ns, 69.928 timesteps/s 47.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.968 | 13.968 | 13.968 | 0.0 | 97.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093431 | 0.093431 | 0.093431 | 0.0 | 0.65 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.20605 | 0.20605 | 0.20605 | 0.0 | 1.44 Other | | 0.03277 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340912 ave 340912 max 340912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340912 Ave neighs/atom = 170.456 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.355120784122, Press = 0.144618255683085 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 239000 -8115.5955 -8115.5955 -8189.0681 -8189.0681 284.34657 284.34657 23268.552 23268.552 589.63636 589.63636 240000 -8111.5126 -8111.5126 -8189.1584 -8189.1584 300.49733 300.49733 23274.011 23274.011 471.75299 471.75299 Loop time of 15.1993 on 1 procs for 1000 steps with 2000 atoms Performance: 5.684 ns/day, 4.222 hours/ns, 65.793 timesteps/s 46.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.843 | 14.843 | 14.843 | 0.0 | 97.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096693 | 0.096693 | 0.096693 | 0.0 | 0.64 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.20669 | 0.20669 | 0.20669 | 0.0 | 1.36 Other | | 0.05305 | | | 0.35 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341162 ave 341162 max 341162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341162 Ave neighs/atom = 170.581 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.350999528376, Press = 0.306087763544625 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 240000 -8111.5126 -8111.5126 -8189.1584 -8189.1584 300.49733 300.49733 23274.011 23274.011 471.75299 471.75299 241000 -8114.8426 -8114.8426 -8189.3543 -8189.3543 288.36796 288.36796 23266.634 23266.634 830.58304 830.58304 Loop time of 14.4085 on 1 procs for 1000 steps with 2000 atoms Performance: 5.996 ns/day, 4.002 hours/ns, 69.404 timesteps/s 48.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.176 | 14.176 | 14.176 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073575 | 0.073575 | 0.073575 | 0.0 | 0.51 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14621 | 0.14621 | 0.14621 | 0.0 | 1.01 Other | | 0.01271 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341128 ave 341128 max 341128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341128 Ave neighs/atom = 170.564 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.356091883886, Press = 0.37771748050607 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 241000 -8114.8426 -8114.8426 -8189.3543 -8189.3543 288.36796 288.36796 23266.634 23266.634 830.58304 830.58304 242000 -8110.2324 -8110.2324 -8188.1978 -8188.1978 301.73416 301.73416 23257.222 23257.222 1865.3024 1865.3024 Loop time of 14.3966 on 1 procs for 1000 steps with 2000 atoms Performance: 6.001 ns/day, 3.999 hours/ns, 69.461 timesteps/s 48.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.082 | 14.082 | 14.082 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073776 | 0.073776 | 0.073776 | 0.0 | 0.51 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.18741 | 0.18741 | 0.18741 | 0.0 | 1.30 Other | | 0.05297 | | | 0.37 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341122 ave 341122 max 341122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341122 Ave neighs/atom = 170.561 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.360875580521, Press = 0.605580607671558 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 242000 -8110.2324 -8110.2324 -8188.1978 -8188.1978 301.73416 301.73416 23257.222 23257.222 1865.3024 1865.3024 243000 -8115.321 -8115.321 -8189.9929 -8189.9929 288.98825 288.98825 23255.354 23255.354 1746.2406 1746.2406 Loop time of 14.9608 on 1 procs for 1000 steps with 2000 atoms Performance: 5.775 ns/day, 4.156 hours/ns, 66.841 timesteps/s 46.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.703 | 14.703 | 14.703 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054562 | 0.054562 | 0.054562 | 0.0 | 0.36 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.19001 | 0.19001 | 0.19001 | 0.0 | 1.27 Other | | 0.0128 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341148 ave 341148 max 341148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341148 Ave neighs/atom = 170.574 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.367164051503, Press = 0.751470649589745 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 243000 -8115.321 -8115.321 -8189.9929 -8189.9929 288.98825 288.98825 23255.354 23255.354 1746.2406 1746.2406 244000 -8111.5301 -8111.5301 -8188.5379 -8188.5379 298.02834 298.02834 23261.744 23261.744 1331.4035 1331.4035 Loop time of 14.243 on 1 procs for 1000 steps with 2000 atoms Performance: 6.066 ns/day, 3.956 hours/ns, 70.210 timesteps/s 48.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.92 | 13.92 | 13.92 | 0.0 | 97.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054301 | 0.054301 | 0.054301 | 0.0 | 0.38 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.236 | 0.236 | 0.236 | 0.0 | 1.66 Other | | 0.03297 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341308 ave 341308 max 341308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341308 Ave neighs/atom = 170.654 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.372546802849, Press = 0.857199627194954 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 244000 -8111.5301 -8111.5301 -8188.5379 -8188.5379 298.02834 298.02834 23261.744 23261.744 1331.4035 1331.4035 245000 -8117.0125 -8117.0125 -8190.8611 -8190.8611 285.80151 285.80151 23244.371 23244.371 2431.9255 2431.9255 Loop time of 14.4635 on 1 procs for 1000 steps with 2000 atoms Performance: 5.974 ns/day, 4.018 hours/ns, 69.140 timesteps/s 47.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.161 | 14.161 | 14.161 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07358 | 0.07358 | 0.07358 | 0.0 | 0.51 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.21568 | 0.21568 | 0.21568 | 0.0 | 1.49 Other | | 0.013 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341208 ave 341208 max 341208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341208 Ave neighs/atom = 170.604 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.370818046457, Press = 1.11405993679456 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 245000 -8117.0125 -8117.0125 -8190.8611 -8190.8611 285.80151 285.80151 23244.371 23244.371 2431.9255 2431.9255 246000 -8112.6631 -8112.6631 -8189.29 -8189.29 296.55421 296.55421 23268.129 23268.129 1049.5395 1049.5395 Loop time of 14.4154 on 1 procs for 1000 steps with 2000 atoms Performance: 5.994 ns/day, 4.004 hours/ns, 69.370 timesteps/s 47.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.131 | 14.131 | 14.131 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074385 | 0.074385 | 0.074385 | 0.0 | 0.52 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.15723 | 0.15723 | 0.15723 | 0.0 | 1.09 Other | | 0.05283 | | | 0.37 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341298 ave 341298 max 341298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341298 Ave neighs/atom = 170.649 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.360986044775, Press = 0.939162649477188 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 246000 -8112.6631 -8112.6631 -8189.29 -8189.29 296.55421 296.55421 23268.129 23268.129 1049.5395 1049.5395 247000 -8117.3385 -8117.3385 -8192.1503 -8192.1503 289.52936 289.52936 23277.046 23277.046 -89.276711 -89.276711 Loop time of 13.0977 on 1 procs for 1000 steps with 2000 atoms Performance: 6.597 ns/day, 3.638 hours/ns, 76.350 timesteps/s 52.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.844 | 12.844 | 12.844 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034361 | 0.034361 | 0.034361 | 0.0 | 0.26 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.14652 | 0.14652 | 0.14652 | 0.0 | 1.12 Other | | 0.073 | | | 0.56 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341126 ave 341126 max 341126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341126 Ave neighs/atom = 170.563 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.353448591236, Press = 0.781888988652595 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 247000 -8117.3385 -8117.3385 -8192.1503 -8192.1503 289.52936 289.52936 23277.046 23277.046 -89.276711 -89.276711 248000 -8113.0574 -8113.0574 -8189.2659 -8189.2659 294.93459 294.93459 23275.216 23275.216 618.8618 618.8618 Loop time of 13.0138 on 1 procs for 1000 steps with 2000 atoms Performance: 6.639 ns/day, 3.615 hours/ns, 76.842 timesteps/s 53.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.779 | 12.779 | 12.779 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073727 | 0.073727 | 0.073727 | 0.0 | 0.57 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.14785 | 0.14785 | 0.14785 | 0.0 | 1.14 Other | | 0.01281 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340882 ave 340882 max 340882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340882 Ave neighs/atom = 170.441 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.342063839687, Press = 0.719357937540148 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 248000 -8113.0574 -8113.0574 -8189.2659 -8189.2659 294.93459 294.93459 23275.216 23275.216 618.8618 618.8618 249000 -8116.6892 -8116.6892 -8191.1896 -8191.1896 288.32405 288.32405 23255.696 23255.696 1833.8357 1833.8357 Loop time of 10.3611 on 1 procs for 1000 steps with 2000 atoms Performance: 8.339 ns/day, 2.878 hours/ns, 96.514 timesteps/s 66.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.148 | 10.148 | 10.148 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053445 | 0.053445 | 0.053445 | 0.0 | 0.52 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.14616 | 0.14616 | 0.14616 | 0.0 | 1.41 Other | | 0.01305 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340940 ave 340940 max 340940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340940 Ave neighs/atom = 170.47 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.338388599755, Press = 0.806478307763761 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 249000 -8116.6892 -8116.6892 -8191.1896 -8191.1896 288.32405 288.32405 23255.696 23255.696 1833.8357 1833.8357 250000 -8112.6568 -8112.6568 -8188.2334 -8188.2334 292.48958 292.48958 23235.486 23235.486 3246.4483 3246.4483 Loop time of 12.903 on 1 procs for 1000 steps with 2000 atoms Performance: 6.696 ns/day, 3.584 hours/ns, 77.501 timesteps/s 53.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.73 | 12.73 | 12.73 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053613 | 0.053613 | 0.053613 | 0.0 | 0.42 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.10665 | 0.10665 | 0.10665 | 0.0 | 0.83 Other | | 0.0129 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341326 ave 341326 max 341326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341326 Ave neighs/atom = 170.663 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.329868090389, Press = 0.928958896321505 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 250000 -8112.6568 -8112.6568 -8188.2334 -8188.2334 292.48958 292.48958 23235.486 23235.486 3246.4483 3246.4483 251000 -8113.4997 -8113.4997 -8190.1713 -8190.1713 296.72712 296.72712 23255.572 23255.572 1841.0231 1841.0231 Loop time of 11.6905 on 1 procs for 1000 steps with 2000 atoms Performance: 7.391 ns/day, 3.247 hours/ns, 85.539 timesteps/s 59.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.496 | 11.496 | 11.496 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033417 | 0.033417 | 0.033417 | 0.0 | 0.29 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.14858 | 0.14858 | 0.14858 | 0.0 | 1.27 Other | | 0.01275 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341584 ave 341584 max 341584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341584 Ave neighs/atom = 170.792 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.327285825303, Press = 0.81247533314821 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 251000 -8113.4997 -8113.4997 -8190.1713 -8190.1713 296.72712 296.72712 23255.572 23255.572 1841.0231 1841.0231 252000 -8115.5304 -8115.5304 -8188.9785 -8188.9785 284.25179 284.25179 23249.391 23249.391 2041.8317 2041.8317 Loop time of 12.2529 on 1 procs for 1000 steps with 2000 atoms Performance: 7.051 ns/day, 3.404 hours/ns, 81.613 timesteps/s 56.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.02 | 12.02 | 12.02 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073386 | 0.073386 | 0.073386 | 0.0 | 0.60 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.14646 | 0.14646 | 0.14646 | 0.0 | 1.20 Other | | 0.01261 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341248 ave 341248 max 341248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341248 Ave neighs/atom = 170.624 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.328522145494, Press = 0.731847105142451 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 252000 -8115.5304 -8115.5304 -8188.9785 -8188.9785 284.25179 284.25179 23249.391 23249.391 2041.8317 2041.8317 253000 -8112.0451 -8112.0451 -8187.9792 -8187.9792 293.87286 293.87286 23259.913 23259.913 1397.8553 1397.8553 Loop time of 11.7415 on 1 procs for 1000 steps with 2000 atoms Performance: 7.358 ns/day, 3.262 hours/ns, 85.168 timesteps/s 58.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.529 | 11.529 | 11.529 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053389 | 0.053389 | 0.053389 | 0.0 | 0.45 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.12586 | 0.12586 | 0.12586 | 0.0 | 1.07 Other | | 0.0328 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341280 ave 341280 max 341280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341280 Ave neighs/atom = 170.64 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.333873409085, Press = 0.684702391023507 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 253000 -8112.0451 -8112.0451 -8187.9792 -8187.9792 293.87286 293.87286 23259.913 23259.913 1397.8553 1397.8553 254000 -8118.5036 -8118.5036 -8191.7257 -8191.7257 283.37708 283.37708 23266.313 23266.313 878.90384 878.90384 Loop time of 9.40539 on 1 procs for 1000 steps with 2000 atoms Performance: 9.186 ns/day, 2.613 hours/ns, 106.322 timesteps/s 73.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2719 | 9.2719 | 9.2719 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034198 | 0.034198 | 0.034198 | 0.0 | 0.36 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.086562 | 0.086562 | 0.086562 | 0.0 | 0.92 Other | | 0.01274 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341292 ave 341292 max 341292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341292 Ave neighs/atom = 170.646 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.330485303062, Press = 0.610269909658551 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 254000 -8118.5036 -8118.5036 -8191.7257 -8191.7257 283.37708 283.37708 23266.313 23266.313 878.90384 878.90384 255000 -8113.9285 -8113.9285 -8188.6399 -8188.6399 289.14057 289.14057 23273.319 23273.319 369.10425 369.10425 Loop time of 10.997 on 1 procs for 1000 steps with 2000 atoms Performance: 7.857 ns/day, 3.055 hours/ns, 90.934 timesteps/s 63.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.709 | 10.709 | 10.709 | 0.0 | 97.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094283 | 0.094283 | 0.094283 | 0.0 | 0.86 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.16027 | 0.16027 | 0.16027 | 0.0 | 1.46 Other | | 0.03296 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341030 ave 341030 max 341030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341030 Ave neighs/atom = 170.515 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.318859401237, Press = 0.645866688627719 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 255000 -8113.9285 -8113.9285 -8188.6399 -8188.6399 289.14057 289.14057 23273.319 23273.319 369.10425 369.10425 256000 -8112.3363 -8112.3363 -8186.8436 -8186.8436 288.35112 288.35112 23247.248 23247.248 2531.6454 2531.6454 Loop time of 12.2683 on 1 procs for 1000 steps with 2000 atoms Performance: 7.043 ns/day, 3.408 hours/ns, 81.511 timesteps/s 57.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.071 | 12.071 | 12.071 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054582 | 0.054582 | 0.054582 | 0.0 | 0.44 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.13003 | 0.13003 | 0.13003 | 0.0 | 1.06 Other | | 0.0131 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341122 ave 341122 max 341122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341122 Ave neighs/atom = 170.561 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.319529251087, Press = 0.730734430177738 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 256000 -8112.3363 -8112.3363 -8186.8436 -8186.8436 288.35112 288.35112 23247.248 23247.248 2531.6454 2531.6454 257000 -8115.8563 -8115.8563 -8190.4522 -8190.4522 288.69379 288.69379 23245.12 23245.12 2485.1496 2485.1496 Loop time of 11.7162 on 1 procs for 1000 steps with 2000 atoms Performance: 7.374 ns/day, 3.255 hours/ns, 85.352 timesteps/s 59.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.506 | 11.506 | 11.506 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035098 | 0.035098 | 0.035098 | 0.0 | 0.30 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 0.16242 | 0.16242 | 0.16242 | 0.0 | 1.39 Other | | 0.01295 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341408 ave 341408 max 341408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341408 Ave neighs/atom = 170.704 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.307448771303, Press = 0.719540979045118 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 257000 -8115.8563 -8115.8563 -8190.4522 -8190.4522 288.69379 288.69379 23245.12 23245.12 2485.1496 2485.1496 258000 -8114.7125 -8114.7125 -8187.4257 -8187.4257 281.4078 281.4078 23252.813 23252.813 1791.622 1791.622 Loop time of 12.0664 on 1 procs for 1000 steps with 2000 atoms Performance: 7.160 ns/day, 3.352 hours/ns, 82.875 timesteps/s 57.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.765 | 11.765 | 11.765 | 0.0 | 97.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1145 | 0.1145 | 0.1145 | 0.0 | 0.95 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.17015 | 0.17015 | 0.17015 | 0.0 | 1.41 Other | | 0.01714 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341202 ave 341202 max 341202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341202 Ave neighs/atom = 170.601 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.305250806561, Press = 0.747331537771721 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 258000 -8114.7125 -8114.7125 -8187.4257 -8187.4257 281.4078 281.4078 23252.813 23252.813 1791.622 1791.622 259000 -8116.0073 -8116.0073 -8190.965 -8190.965 290.09402 290.09402 23252.746 23252.746 1927.4704 1927.4704 Loop time of 10.5507 on 1 procs for 1000 steps with 2000 atoms Performance: 8.189 ns/day, 2.931 hours/ns, 94.780 timesteps/s 66.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.395 | 10.395 | 10.395 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054227 | 0.054227 | 0.054227 | 0.0 | 0.51 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.088761 | 0.088761 | 0.088761 | 0.0 | 0.84 Other | | 0.01313 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341508 ave 341508 max 341508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341508 Ave neighs/atom = 170.754 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.29274746467, Press = 0.681660132592935 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 259000 -8116.0073 -8116.0073 -8190.965 -8190.965 290.09402 290.09402 23252.746 23252.746 1927.4704 1927.4704 260000 -8114.3812 -8114.3812 -8189.6795 -8189.6795 291.41222 291.41222 23270.324 23270.324 580.64853 580.64853 Loop time of 11.5495 on 1 procs for 1000 steps with 2000 atoms Performance: 7.481 ns/day, 3.208 hours/ns, 86.584 timesteps/s 60.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.372 | 11.372 | 11.372 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053652 | 0.053652 | 0.053652 | 0.0 | 0.46 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.11129 | 0.11129 | 0.11129 | 0.0 | 0.96 Other | | 0.01291 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341156 ave 341156 max 341156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341156 Ave neighs/atom = 170.578 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.292221518261, Press = 0.590357142843028 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 260000 -8114.3812 -8114.3812 -8189.6795 -8189.6795 291.41222 291.41222 23270.324 23270.324 580.64853 580.64853 261000 -8114.6011 -8114.6011 -8189.1025 -8189.1025 288.32799 288.32799 23286.241 23286.241 -597.77779 -597.77779 Loop time of 10.5662 on 1 procs for 1000 steps with 2000 atoms Performance: 8.177 ns/day, 2.935 hours/ns, 94.641 timesteps/s 66.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.351 | 10.351 | 10.351 | 0.0 | 97.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09411 | 0.09411 | 0.09411 | 0.0 | 0.89 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.10769 | 0.10769 | 0.10769 | 0.0 | 1.02 Other | | 0.013 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341190 ave 341190 max 341190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341190 Ave neighs/atom = 170.595 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.283999035052, Press = 0.628095507847987 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 261000 -8114.6011 -8114.6011 -8189.1025 -8189.1025 288.32799 288.32799 23286.241 23286.241 -597.77779 -597.77779 262000 -8112.6313 -8112.6313 -8191.1462 -8191.1462 303.86084 303.86084 23289.946 23289.946 -284.52184 -284.52184 Loop time of 10.5553 on 1 procs for 1000 steps with 2000 atoms Performance: 8.185 ns/day, 2.932 hours/ns, 94.739 timesteps/s 66.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.309 | 10.309 | 10.309 | 0.0 | 97.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074604 | 0.074604 | 0.074604 | 0.0 | 0.71 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.15909 | 0.15909 | 0.15909 | 0.0 | 1.51 Other | | 0.01278 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341028 ave 341028 max 341028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341028 Ave neighs/atom = 170.514 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.284965222719, Press = 0.657328419055464 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 262000 -8112.6313 -8112.6313 -8191.1462 -8191.1462 303.86084 303.86084 23289.946 23289.946 -284.52184 -284.52184 263000 -8115.3227 -8115.3227 -8190.5249 -8190.5249 291.03995 291.03995 23329.899 23329.899 -3851.2728 -3851.2728 Loop time of 12.3105 on 1 procs for 1000 steps with 2000 atoms Performance: 7.018 ns/day, 3.420 hours/ns, 81.231 timesteps/s 56.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.076 | 12.076 | 12.076 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053938 | 0.053938 | 0.053938 | 0.0 | 0.44 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.16787 | 0.16787 | 0.16787 | 0.0 | 1.36 Other | | 0.01281 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340796 ave 340796 max 340796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340796 Ave neighs/atom = 170.398 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.278273605591, Press = 0.624252414737099 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 263000 -8115.3227 -8115.3227 -8190.5249 -8190.5249 291.03995 291.03995 23329.899 23329.899 -3851.2728 -3851.2728 264000 -8116.2266 -8116.2266 -8191.9765 -8191.9765 293.1601 293.1601 23333.103 23333.103 -3842.0873 -3842.0873 Loop time of 10.7757 on 1 procs for 1000 steps with 2000 atoms Performance: 8.018 ns/day, 2.993 hours/ns, 92.802 timesteps/s 65.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.56 | 10.56 | 10.56 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03421 | 0.03421 | 0.03421 | 0.0 | 0.32 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.16812 | 0.16812 | 0.16812 | 0.0 | 1.56 Other | | 0.01292 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340544 ave 340544 max 340544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340544 Ave neighs/atom = 170.272 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.27644896297, Press = 0.568199211797335 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 264000 -8116.2266 -8116.2266 -8191.9765 -8191.9765 293.1601 293.1601 23333.103 23333.103 -3842.0873 -3842.0873 265000 -8112.5903 -8112.5903 -8189.1779 -8189.1779 296.40184 296.40184 23314.234 23314.234 -2545.6232 -2545.6232 Loop time of 11.4674 on 1 procs for 1000 steps with 2000 atoms Performance: 7.534 ns/day, 3.185 hours/ns, 87.204 timesteps/s 60.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.272 | 11.272 | 11.272 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053923 | 0.053923 | 0.053923 | 0.0 | 0.47 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.12831 | 0.12831 | 0.12831 | 0.0 | 1.12 Other | | 0.01269 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340516 ave 340516 max 340516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340516 Ave neighs/atom = 170.258 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.2677304122, Press = 0.550293700961659 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 265000 -8112.5903 -8112.5903 -8189.1779 -8189.1779 296.40184 296.40184 23314.234 23314.234 -2545.6232 -2545.6232 266000 -8116.4214 -8116.4214 -8192.2088 -8192.2088 293.30497 293.30497 23314.173 23314.173 -2306.954 -2306.954 Loop time of 12.5764 on 1 procs for 1000 steps with 2000 atoms Performance: 6.870 ns/day, 3.493 hours/ns, 79.514 timesteps/s 56.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.342 | 12.342 | 12.342 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033806 | 0.033806 | 0.033806 | 0.0 | 0.27 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.16814 | 0.16814 | 0.16814 | 0.0 | 1.34 Other | | 0.03287 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340750 ave 340750 max 340750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340750 Ave neighs/atom = 170.375 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.261758612822, Press = 0.538170385011196 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 266000 -8116.4214 -8116.4214 -8192.2088 -8192.2088 293.30497 293.30497 23314.173 23314.173 -2306.954 -2306.954 267000 -8112.0418 -8112.0418 -8187.0963 -8187.0963 290.46841 290.46841 23319.47 23319.47 -2696.3119 -2696.3119 Loop time of 11.9131 on 1 procs for 1000 steps with 2000 atoms Performance: 7.253 ns/day, 3.309 hours/ns, 83.941 timesteps/s 58.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.656 | 11.656 | 11.656 | 0.0 | 97.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054507 | 0.054507 | 0.054507 | 0.0 | 0.46 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.18899 | 0.18899 | 0.18899 | 0.0 | 1.59 Other | | 0.0132 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340614 ave 340614 max 340614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340614 Ave neighs/atom = 170.307 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.253290607525, Press = 0.543239945904349 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 267000 -8112.0418 -8112.0418 -8187.0963 -8187.0963 290.46841 290.46841 23319.47 23319.47 -2696.3119 -2696.3119 268000 -8116.7191 -8116.7191 -8191.2683 -8191.2683 288.5132 288.5132 23311.062 23311.062 -2086.7369 -2086.7369 Loop time of 9.94179 on 1 procs for 1000 steps with 2000 atoms Performance: 8.691 ns/day, 2.762 hours/ns, 100.586 timesteps/s 70.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7868 | 9.7868 | 9.7868 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034173 | 0.034173 | 0.034173 | 0.0 | 0.34 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.087875 | 0.087875 | 0.087875 | 0.0 | 0.88 Other | | 0.0329 | | | 0.33 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340792 ave 340792 max 340792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340792 Ave neighs/atom = 170.396 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.249510715682, Press = 0.570992760015783 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 268000 -8116.7191 -8116.7191 -8191.2683 -8191.2683 288.5132 288.5132 23311.062 23311.062 -2086.7369 -2086.7369 269000 -8111.7031 -8111.7031 -8189.5054 -8189.5054 301.10322 301.10322 23300.168 23300.168 -1163.394 -1163.394 Loop time of 10.7595 on 1 procs for 1000 steps with 2000 atoms Performance: 8.030 ns/day, 2.989 hours/ns, 92.941 timesteps/s 65.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.564 | 10.564 | 10.564 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034308 | 0.034308 | 0.034308 | 0.0 | 0.32 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.14749 | 0.14749 | 0.14749 | 0.0 | 1.37 Other | | 0.01314 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340588 ave 340588 max 340588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340588 Ave neighs/atom = 170.294 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.24589999481, Press = 0.570944016298426 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 269000 -8111.7031 -8111.7031 -8189.5054 -8189.5054 301.10322 301.10322 23300.168 23300.168 -1163.394 -1163.394 270000 -8118.6039 -8118.6039 -8190.9911 -8190.9911 280.14607 280.14607 23300.628 23300.628 -1517.3276 -1517.3276 Loop time of 12.1361 on 1 procs for 1000 steps with 2000 atoms Performance: 7.119 ns/day, 3.371 hours/ns, 82.399 timesteps/s 57.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.814 | 11.814 | 11.814 | 0.0 | 97.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095837 | 0.095837 | 0.095837 | 0.0 | 0.79 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.19296 | 0.19296 | 0.19296 | 0.0 | 1.59 Other | | 0.03298 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340828 ave 340828 max 340828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340828 Ave neighs/atom = 170.414 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.241732848849, Press = 0.595045584067078 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 270000 -8118.6039 -8118.6039 -8190.9911 -8190.9911 280.14607 280.14607 23300.628 23300.628 -1517.3276 -1517.3276 271000 -8113.4921 -8113.4921 -8190.0153 -8190.0153 296.1526 296.1526 23319.44 23319.44 -2757.2809 -2757.2809 Loop time of 11.9655 on 1 procs for 1000 steps with 2000 atoms Performance: 7.221 ns/day, 3.324 hours/ns, 83.573 timesteps/s 59.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.81 | 11.81 | 11.81 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054681 | 0.054681 | 0.054681 | 0.0 | 0.46 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.087916 | 0.087916 | 0.087916 | 0.0 | 0.73 Other | | 0.01304 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340734 ave 340734 max 340734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340734 Ave neighs/atom = 170.367 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.233932646215, Press = 0.518009956242736 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 271000 -8113.4921 -8113.4921 -8190.0153 -8190.0153 296.1526 296.1526 23319.44 23319.44 -2757.2809 -2757.2809 272000 -8111.8562 -8111.8562 -8188.4678 -8188.4678 296.49467 296.49467 23328.101 23328.101 -3193.3102 -3193.3102 Loop time of 10.8593 on 1 procs for 1000 steps with 2000 atoms Performance: 7.956 ns/day, 3.016 hours/ns, 92.087 timesteps/s 64.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.605 | 10.605 | 10.605 | 0.0 | 97.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03399 | 0.03399 | 0.03399 | 0.0 | 0.31 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.1476 | 0.1476 | 0.1476 | 0.0 | 1.36 Other | | 0.07288 | | | 0.67 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340552 ave 340552 max 340552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340552 Ave neighs/atom = 170.276 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.243756938682, Press = 0.440650968311045 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 272000 -8111.8562 -8111.8562 -8188.4678 -8188.4678 296.49467 296.49467 23328.101 23328.101 -3193.3102 -3193.3102 273000 -8114.4904 -8114.4904 -8190.7534 -8190.7534 295.14576 295.14576 23325.656 23325.656 -3153.9543 -3153.9543 Loop time of 12.2161 on 1 procs for 1000 steps with 2000 atoms Performance: 7.073 ns/day, 3.393 hours/ns, 81.859 timesteps/s 57.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.93 | 11.93 | 11.93 | 0.0 | 97.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074272 | 0.074272 | 0.074272 | 0.0 | 0.61 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.17852 | 0.17852 | 0.17852 | 0.0 | 1.46 Other | | 0.0329 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340720 ave 340720 max 340720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340720 Ave neighs/atom = 170.36 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.246965267072, Press = 0.442890118280001 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 273000 -8114.4904 -8114.4904 -8190.7534 -8190.7534 295.14576 295.14576 23325.656 23325.656 -3153.9543 -3153.9543 274000 -8113.3588 -8113.3588 -8189.7787 -8189.7787 295.75305 295.75305 23319.734 23319.734 -2609.7395 -2609.7395 Loop time of 10.243 on 1 procs for 1000 steps with 2000 atoms Performance: 8.435 ns/day, 2.845 hours/ns, 97.627 timesteps/s 68.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.106 | 10.106 | 10.106 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034247 | 0.034247 | 0.034247 | 0.0 | 0.33 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.090377 | 0.090377 | 0.090377 | 0.0 | 0.88 Other | | 0.01277 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340708 ave 340708 max 340708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340708 Ave neighs/atom = 170.354 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.243386682264, Press = 0.439822304542703 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 274000 -8113.3588 -8113.3588 -8189.7787 -8189.7787 295.75305 295.75305 23319.734 23319.734 -2609.7395 -2609.7395 275000 -8116.6461 -8116.6461 -8191.7498 -8191.7498 290.659 290.659 23294.958 23294.958 -881.21061 -881.21061 Loop time of 10.1669 on 1 procs for 1000 steps with 2000 atoms Performance: 8.498 ns/day, 2.824 hours/ns, 98.358 timesteps/s 68.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.012 | 10.012 | 10.012 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034743 | 0.034743 | 0.034743 | 0.0 | 0.34 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.10741 | 0.10741 | 0.10741 | 0.0 | 1.06 Other | | 0.01274 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340790 ave 340790 max 340790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340790 Ave neighs/atom = 170.395 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.241257518078, Press = 0.47743681419983 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 275000 -8116.6461 -8116.6461 -8191.7498 -8191.7498 290.659 290.659 23294.958 23294.958 -881.21061 -881.21061 276000 -8113.3742 -8113.3742 -8189.7469 -8189.7469 295.57049 295.57049 23284.221 23284.221 -331.54442 -331.54442 Loop time of 11.9504 on 1 procs for 1000 steps with 2000 atoms Performance: 7.230 ns/day, 3.320 hours/ns, 83.679 timesteps/s 58.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.672 | 11.672 | 11.672 | 0.0 | 97.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094333 | 0.094333 | 0.094333 | 0.0 | 0.79 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.16849 | 0.16849 | 0.16849 | 0.0 | 1.41 Other | | 0.01584 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340672 ave 340672 max 340672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340672 Ave neighs/atom = 170.336 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.241749435133, Press = 0.515301221426188 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 276000 -8113.3742 -8113.3742 -8189.7469 -8189.7469 295.57049 295.57049 23284.221 23284.221 -331.54442 -331.54442 277000 -8115.529 -8115.529 -8190.6557 -8190.6557 290.74788 290.74788 23281.969 23281.969 220.80202 220.80202 Loop time of 14.1647 on 1 procs for 1000 steps with 2000 atoms Performance: 6.100 ns/day, 3.935 hours/ns, 70.598 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.814 | 13.814 | 13.814 | 0.0 | 97.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10851 | 0.10851 | 0.10851 | 0.0 | 0.77 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.22869 | 0.22869 | 0.22869 | 0.0 | 1.61 Other | | 0.01318 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341092 ave 341092 max 341092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341092 Ave neighs/atom = 170.546 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.241585062346, Press = 0.506716044445887 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 277000 -8115.529 -8115.529 -8190.6557 -8190.6557 290.74788 290.74788 23281.969 23281.969 220.80202 220.80202 278000 -8116.8053 -8116.8053 -8190.077 -8190.077 283.56913 283.56913 23287.265 23287.265 -426.22224 -426.22224 Loop time of 13.8634 on 1 procs for 1000 steps with 2000 atoms Performance: 6.232 ns/day, 3.851 hours/ns, 72.132 timesteps/s 51.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.628 | 13.628 | 13.628 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034422 | 0.034422 | 0.034422 | 0.0 | 0.25 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.16783 | 0.16783 | 0.16783 | 0.0 | 1.21 Other | | 0.03303 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340858 ave 340858 max 340858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340858 Ave neighs/atom = 170.429 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.240180280003, Press = 0.398229153171851 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 278000 -8116.8053 -8116.8053 -8190.077 -8190.077 283.56913 283.56913 23287.265 23287.265 -426.22224 -426.22224 279000 -8114.7103 -8114.7103 -8189.9518 -8189.9518 291.19227 291.19227 23289.626 23289.626 -545.91017 -545.91017 Loop time of 14.2679 on 1 procs for 1000 steps with 2000 atoms Performance: 6.056 ns/day, 3.963 hours/ns, 70.087 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.949 | 13.949 | 13.949 | 0.0 | 97.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054566 | 0.054566 | 0.054566 | 0.0 | 0.38 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.21114 | 0.21114 | 0.21114 | 0.0 | 1.48 Other | | 0.05334 | | | 0.37 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340966 ave 340966 max 340966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340966 Ave neighs/atom = 170.483 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.226961635538, Press = 0.330390041541887 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 279000 -8114.7103 -8114.7103 -8189.9518 -8189.9518 291.19227 291.19227 23289.626 23289.626 -545.91017 -545.91017 280000 -8113.477 -8113.477 -8189.0691 -8189.0691 292.54923 292.54923 23291.028 23291.028 -819.5457 -819.5457 Loop time of 14.4975 on 1 procs for 1000 steps with 2000 atoms Performance: 5.960 ns/day, 4.027 hours/ns, 68.978 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.257 | 14.257 | 14.257 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075521 | 0.075521 | 0.075521 | 0.0 | 0.52 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.15134 | 0.15134 | 0.15134 | 0.0 | 1.04 Other | | 0.01404 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340810 ave 340810 max 340810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340810 Ave neighs/atom = 170.405 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.228967152166, Press = 0.264786901013779 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 280000 -8113.477 -8113.477 -8189.0691 -8189.0691 292.54923 292.54923 23291.028 23291.028 -819.5457 -819.5457 281000 -8113.2412 -8113.2412 -8190.5155 -8190.5155 299.05971 299.05971 23287.157 23287.157 -354.15847 -354.15847 Loop time of 12.9084 on 1 procs for 1000 steps with 2000 atoms Performance: 6.693 ns/day, 3.586 hours/ns, 77.469 timesteps/s 55.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.631 | 12.631 | 12.631 | 0.0 | 97.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075164 | 0.075164 | 0.075164 | 0.0 | 0.58 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.16911 | 0.16911 | 0.16911 | 0.0 | 1.31 Other | | 0.03322 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341058 ave 341058 max 341058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341058 Ave neighs/atom = 170.529 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.226328020385, Press = 0.227476325785089 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 281000 -8113.2412 -8113.2412 -8190.5155 -8190.5155 299.05971 299.05971 23287.157 23287.157 -354.15847 -354.15847 282000 -8115.4033 -8115.4033 -8189.8038 -8189.8038 287.93754 287.93754 23279.012 23279.012 41.198456 41.198456 Loop time of 15.1333 on 1 procs for 1000 steps with 2000 atoms Performance: 5.709 ns/day, 4.204 hours/ns, 66.080 timesteps/s 46.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.935 | 14.935 | 14.935 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054873 | 0.054873 | 0.054873 | 0.0 | 0.36 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.13001 | 0.13001 | 0.13001 | 0.0 | 0.86 Other | | 0.01322 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340714 ave 340714 max 340714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340714 Ave neighs/atom = 170.357 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.227760244826, Press = 0.201467110321575 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 282000 -8115.4033 -8115.4033 -8189.8038 -8189.8038 287.93754 287.93754 23279.012 23279.012 41.198456 41.198456 283000 -8110.622 -8110.622 -8187.3786 -8187.3786 297.05571 297.05571 23274.12 23274.12 840.23104 840.23104 Loop time of 15.4158 on 1 procs for 1000 steps with 2000 atoms Performance: 5.605 ns/day, 4.282 hours/ns, 64.868 timesteps/s 45.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.088 | 15.088 | 15.088 | 0.0 | 97.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094702 | 0.094702 | 0.094702 | 0.0 | 0.61 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.17018 | 0.17018 | 0.17018 | 0.0 | 1.10 Other | | 0.06298 | | | 0.41 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341014 ave 341014 max 341014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341014 Ave neighs/atom = 170.507 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.228313554192, Press = 0.362197166779813 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 283000 -8110.622 -8110.622 -8187.3786 -8187.3786 297.05571 297.05571 23274.12 23274.12 840.23104 840.23104 284000 -8115.2647 -8115.2647 -8189.6618 -8189.6618 287.9243 287.9243 23267.514 23267.514 1078.4718 1078.4718 Loop time of 15.3271 on 1 procs for 1000 steps with 2000 atoms Performance: 5.637 ns/day, 4.258 hours/ns, 65.244 timesteps/s 46.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.15 | 15.15 | 15.15 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054934 | 0.054934 | 0.054934 | 0.0 | 0.36 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.10943 | 0.10943 | 0.10943 | 0.0 | 0.71 Other | | 0.01308 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341216 ave 341216 max 341216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341216 Ave neighs/atom = 170.608 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.23211376359, Press = 0.458906971203551 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 284000 -8115.2647 -8115.2647 -8189.6618 -8189.6618 287.9243 287.9243 23267.514 23267.514 1078.4718 1078.4718 285000 -8112.8068 -8112.8068 -8188.7514 -8188.7514 293.91374 293.91374 23262.329 23262.329 1488.7185 1488.7185 Loop time of 14.7095 on 1 procs for 1000 steps with 2000 atoms Performance: 5.874 ns/day, 4.086 hours/ns, 67.983 timesteps/s 48.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.389 | 14.389 | 14.389 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055017 | 0.055017 | 0.055017 | 0.0 | 0.37 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.21105 | 0.21105 | 0.21105 | 0.0 | 1.43 Other | | 0.05387 | | | 0.37 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340970 ave 340970 max 340970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340970 Ave neighs/atom = 170.485 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.238648271729, Press = 0.545250294995334 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 285000 -8112.8068 -8112.8068 -8188.7514 -8188.7514 293.91374 293.91374 23262.329 23262.329 1488.7185 1488.7185 286000 -8113.4661 -8113.4661 -8189.9216 -8189.9216 295.89082 295.89082 23265.37 23265.37 1109.3229 1109.3229 Loop time of 14.1865 on 1 procs for 1000 steps with 2000 atoms Performance: 6.090 ns/day, 3.941 hours/ns, 70.489 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.948 | 13.948 | 13.948 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074536 | 0.074536 | 0.074536 | 0.0 | 0.53 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.00 Modify | 0.15081 | 0.15081 | 0.15081 | 0.0 | 1.06 Other | | 0.01359 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341160 ave 341160 max 341160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341160 Ave neighs/atom = 170.58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.247736914563, Press = 0.542364840090104 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 286000 -8113.4661 -8113.4661 -8189.9216 -8189.9216 295.89082 295.89082 23265.37 23265.37 1109.3229 1109.3229 287000 -8111.3579 -8111.3579 -8189.0722 -8189.0722 300.76251 300.76251 23250.535 23250.535 2428.9717 2428.9717 Loop time of 15.1893 on 1 procs for 1000 steps with 2000 atoms Performance: 5.688 ns/day, 4.219 hours/ns, 65.836 timesteps/s 47.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.898 | 14.898 | 14.898 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095464 | 0.095464 | 0.095464 | 0.0 | 0.63 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.1622 | 0.1622 | 0.1622 | 0.0 | 1.07 Other | | 0.03382 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341122 ave 341122 max 341122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341122 Ave neighs/atom = 170.561 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.250887243015, Press = 0.524526253901669 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 287000 -8111.3579 -8111.3579 -8189.0722 -8189.0722 300.76251 300.76251 23250.535 23250.535 2428.9717 2428.9717 288000 -8114.41 -8114.41 -8190.5556 -8190.5556 294.69096 294.69096 23240.466 23240.466 3082.0107 3082.0107 Loop time of 17.5469 on 1 procs for 1000 steps with 2000 atoms Performance: 4.924 ns/day, 4.874 hours/ns, 56.990 timesteps/s 40.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.128 | 17.128 | 17.128 | 0.0 | 97.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11378 | 0.11378 | 0.11378 | 0.0 | 0.65 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.27124 | 0.27124 | 0.27124 | 0.0 | 1.55 Other | | 0.03365 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341348 ave 341348 max 341348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341348 Ave neighs/atom = 170.674 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.253280377325, Press = 0.560406940815067 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 288000 -8114.41 -8114.41 -8190.5556 -8190.5556 294.69096 294.69096 23240.466 23240.466 3082.0107 3082.0107 289000 -8113.8767 -8113.8767 -8187.487 -8187.487 284.87951 284.87951 23249.599 23249.599 1970.1839 1970.1839 Loop time of 17.0519 on 1 procs for 1000 steps with 2000 atoms Performance: 5.067 ns/day, 4.737 hours/ns, 58.644 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.569 | 16.569 | 16.569 | 0.0 | 97.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17627 | 0.17627 | 0.17627 | 0.0 | 1.03 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.29244 | 0.29244 | 0.29244 | 0.0 | 1.72 Other | | 0.01371 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341204 ave 341204 max 341204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341204 Ave neighs/atom = 170.602 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.247932639587, Press = 0.569006686249992 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 289000 -8113.8767 -8113.8767 -8187.487 -8187.487 284.87951 284.87951 23249.599 23249.599 1970.1839 1970.1839 290000 -8113.8492 -8113.8492 -8188.3403 -8188.3403 288.28827 288.28827 23247.405 23247.405 2352.2363 2352.2363 Loop time of 17.2423 on 1 procs for 1000 steps with 2000 atoms Performance: 5.011 ns/day, 4.790 hours/ns, 57.997 timesteps/s 40.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.883 | 16.883 | 16.883 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094784 | 0.094784 | 0.094784 | 0.0 | 0.55 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.21103 | 0.21103 | 0.21103 | 0.0 | 1.22 Other | | 0.05382 | | | 0.31 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341404 ave 341404 max 341404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341404 Ave neighs/atom = 170.702 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.243269290335, Press = 0.617587773783602 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 290000 -8113.8492 -8113.8492 -8188.3403 -8188.3403 288.28827 288.28827 23247.405 23247.405 2352.2363 2352.2363 291000 -8113.132 -8113.132 -8190.2692 -8190.2692 298.52903 298.52903 23252.889 23252.889 1854.1878 1854.1878 Loop time of 16.7862 on 1 procs for 1000 steps with 2000 atoms Performance: 5.147 ns/day, 4.663 hours/ns, 59.573 timesteps/s 41.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.387 | 16.387 | 16.387 | 0.0 | 97.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15515 | 0.15515 | 0.15515 | 0.0 | 0.92 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.21049 | 0.21049 | 0.21049 | 0.0 | 1.25 Other | | 0.03371 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341302 ave 341302 max 341302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341302 Ave neighs/atom = 170.651 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.239811075104, Press = 0.586375874065226 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 291000 -8113.132 -8113.132 -8190.2692 -8190.2692 298.52903 298.52903 23252.889 23252.889 1854.1878 1854.1878 292000 -8114.2449 -8114.2449 -8190.5868 -8190.5868 295.45106 295.45106 23260.14 23260.14 1582.2782 1582.2782 Loop time of 16.1169 on 1 procs for 1000 steps with 2000 atoms Performance: 5.361 ns/day, 4.477 hours/ns, 62.047 timesteps/s 43.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.823 | 15.823 | 15.823 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068869 | 0.068869 | 0.068869 | 0.0 | 0.43 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.21144 | 0.21144 | 0.21144 | 0.0 | 1.31 Other | | 0.01322 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341292 ave 341292 max 341292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341292 Ave neighs/atom = 170.646 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.239427728655, Press = 0.643667570507138 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 292000 -8114.2449 -8114.2449 -8190.5868 -8190.5868 295.45106 295.45106 23260.14 23260.14 1582.2782 1582.2782 293000 -8113.119 -8113.119 -8189.9486 -8189.9486 297.33844 297.33844 23271.984 23271.984 714.75579 714.75579 Loop time of 17.013 on 1 procs for 1000 steps with 2000 atoms Performance: 5.078 ns/day, 4.726 hours/ns, 58.778 timesteps/s 41.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.702 | 16.702 | 16.702 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11543 | 0.11543 | 0.11543 | 0.0 | 0.68 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.16135 | 0.16135 | 0.16135 | 0.0 | 0.95 Other | | 0.03374 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341150 ave 341150 max 341150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341150 Ave neighs/atom = 170.575 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.228855846255, Press = 0.693500201311508 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 293000 -8113.119 -8113.119 -8189.9486 -8189.9486 297.33844 297.33844 23271.984 23271.984 714.75579 714.75579 294000 -8116.6101 -8116.6101 -8190.8954 -8190.8954 287.4918 287.4918 23279.531 23279.531 244.5101 244.5101 Loop time of 17.3073 on 1 procs for 1000 steps with 2000 atoms Performance: 4.992 ns/day, 4.808 hours/ns, 57.779 timesteps/s 40.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.866 | 16.866 | 16.866 | 0.0 | 97.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1218 | 0.1218 | 0.1218 | 0.0 | 0.70 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.30592 | 0.30592 | 0.30592 | 0.0 | 1.77 Other | | 0.01327 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341060 ave 341060 max 341060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341060 Ave neighs/atom = 170.53 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.226264595726, Press = 0.85876257763557 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 294000 -8116.6101 -8116.6101 -8190.8954 -8190.8954 287.4918 287.4918 23279.531 23279.531 244.5101 244.5101 295000 -8113.4904 -8113.4904 -8189.5221 -8189.5221 294.25068 294.25068 23290.665 23290.665 -602.81867 -602.81867 Loop time of 17.245 on 1 procs for 1000 steps with 2000 atoms Performance: 5.010 ns/day, 4.790 hours/ns, 57.988 timesteps/s 40.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.907 | 16.907 | 16.907 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075023 | 0.075023 | 0.075023 | 0.0 | 0.44 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.22975 | 0.22975 | 0.22975 | 0.0 | 1.33 Other | | 0.03364 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340844 ave 340844 max 340844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340844 Ave neighs/atom = 170.422 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.222879119457, Press = 0.828091468098552 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 295000 -8113.4904 -8113.4904 -8189.5221 -8189.5221 294.25068 294.25068 23290.665 23290.665 -602.81867 -602.81867 296000 -8116.3085 -8116.3085 -8190.4386 -8190.4386 286.89151 286.89151 23283.713 23283.713 -236.54204 -236.54204 Loop time of 16.6384 on 1 procs for 1000 steps with 2000 atoms Performance: 5.193 ns/day, 4.622 hours/ns, 60.102 timesteps/s 42.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.278 | 16.278 | 16.278 | 0.0 | 97.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11543 | 0.11543 | 0.11543 | 0.0 | 0.69 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.23116 | 0.23116 | 0.23116 | 0.0 | 1.39 Other | | 0.01339 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340872 ave 340872 max 340872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340872 Ave neighs/atom = 170.436 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.219704192676, Press = 0.662188196179624 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 296000 -8116.3085 -8116.3085 -8190.4386 -8190.4386 286.89151 286.89151 23283.713 23283.713 -236.54204 -236.54204 297000 -8115.072 -8115.072 -8190.8844 -8190.8844 293.40195 293.40195 23301.358 23301.358 -1457.4441 -1457.4441 Loop time of 17.6866 on 1 procs for 1000 steps with 2000 atoms Performance: 4.885 ns/day, 4.913 hours/ns, 56.540 timesteps/s 39.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.226 | 17.226 | 17.226 | 0.0 | 97.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15608 | 0.15608 | 0.15608 | 0.0 | 0.88 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.27038 | 0.27038 | 0.27038 | 0.0 | 1.53 Other | | 0.03394 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340938 ave 340938 max 340938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340938 Ave neighs/atom = 170.469 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.224777800929, Press = 0.576940416509424 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 297000 -8115.072 -8115.072 -8190.8844 -8190.8844 293.40195 293.40195 23301.358 23301.358 -1457.4441 -1457.4441 298000 -8112.0885 -8112.0885 -8189.854 -8189.854 300.96061 300.96061 23310.54 23310.54 -1882.5444 -1882.5444 Loop time of 16.9096 on 1 procs for 1000 steps with 2000 atoms Performance: 5.110 ns/day, 4.697 hours/ns, 59.138 timesteps/s 41.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.51 | 16.51 | 16.51 | 0.0 | 97.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094501 | 0.094501 | 0.094501 | 0.0 | 0.56 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.27192 | 0.27192 | 0.27192 | 0.0 | 1.61 Other | | 0.03325 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340734 ave 340734 max 340734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340734 Ave neighs/atom = 170.367 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.223373592541, Press = 0.596629260377332 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 298000 -8112.0885 -8112.0885 -8189.854 -8189.854 300.96061 300.96061 23310.54 23310.54 -1882.5444 -1882.5444 299000 -8115.4724 -8115.4724 -8191.8777 -8191.8777 295.69652 295.69652 23339.906 23339.906 -4158.9872 -4158.9872 Loop time of 16.8657 on 1 procs for 1000 steps with 2000 atoms Performance: 5.123 ns/day, 4.685 hours/ns, 59.292 timesteps/s 41.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.506 | 16.506 | 16.506 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11516 | 0.11516 | 0.11516 | 0.0 | 0.68 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.21117 | 0.21117 | 0.21117 | 0.0 | 1.25 Other | | 0.03373 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340692 ave 340692 max 340692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340692 Ave neighs/atom = 170.346 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.212910743032, Press = 0.524972948985151 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 299000 -8115.4724 -8115.4724 -8191.8777 -8191.8777 295.69652 295.69652 23339.906 23339.906 -4158.9872 -4158.9872 300000 -8112.6757 -8112.6757 -8189.3509 -8189.3509 296.74089 296.74089 23308.975 23308.975 -1907.2437 -1907.2437 Loop time of 17.1948 on 1 procs for 1000 steps with 2000 atoms Performance: 5.025 ns/day, 4.776 hours/ns, 58.157 timesteps/s 41.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.779 | 16.779 | 16.779 | 0.0 | 97.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075708 | 0.075708 | 0.075708 | 0.0 | 0.44 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.30651 | 0.30651 | 0.30651 | 0.0 | 1.78 Other | | 0.03349 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340500 ave 340500 max 340500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340500 Ave neighs/atom = 170.25 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.213724884572, Press = 0.522686505859915 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 300000 -8112.6757 -8112.6757 -8189.3509 -8189.3509 296.74089 296.74089 23308.975 23308.975 -1907.2437 -1907.2437 301000 -8112.8019 -8112.8019 -8189.9402 -8189.9402 298.53299 298.53299 23292.882 23292.882 -726.65069 -726.65069 Loop time of 16.6958 on 1 procs for 1000 steps with 2000 atoms Performance: 5.175 ns/day, 4.638 hours/ns, 59.895 timesteps/s 42.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.316 | 16.316 | 16.316 | 0.0 | 97.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074619 | 0.074619 | 0.074619 | 0.0 | 0.45 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.29156 | 0.29156 | 0.29156 | 0.0 | 1.75 Other | | 0.01322 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340858 ave 340858 max 340858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340858 Ave neighs/atom = 170.429 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.21779491025, Press = 0.496114189172269 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 301000 -8112.8019 -8112.8019 -8189.9402 -8189.9402 298.53299 298.53299 23292.882 23292.882 -726.65069 -726.65069 302000 -8115.3196 -8115.3196 -8190.7733 -8190.7733 292.01359 292.01359 23287.271 23287.271 -362.62602 -362.62602 Loop time of 17.5304 on 1 procs for 1000 steps with 2000 atoms Performance: 4.929 ns/day, 4.870 hours/ns, 57.044 timesteps/s 40.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.192 | 17.192 | 17.192 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094165 | 0.094165 | 0.094165 | 0.0 | 0.54 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.17069 | 0.17069 | 0.17069 | 0.0 | 0.97 Other | | 0.07351 | | | 0.42 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340862 ave 340862 max 340862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340862 Ave neighs/atom = 170.431 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.22631000336, Press = 0.486528785695355 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 302000 -8115.3196 -8115.3196 -8190.7733 -8190.7733 292.01359 292.01359 23287.271 23287.271 -362.62602 -362.62602 303000 -8113.208 -8113.208 -8189.0233 -8189.0233 293.41302 293.41302 23300.802 23300.802 -1374.5652 -1374.5652 Loop time of 17.7604 on 1 procs for 1000 steps with 2000 atoms Performance: 4.865 ns/day, 4.933 hours/ns, 56.305 timesteps/s 41.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.285 | 17.285 | 17.285 | 0.0 | 97.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20211 | 0.20211 | 0.20211 | 0.0 | 1.14 Output | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.00 Modify | 0.23924 | 0.23924 | 0.23924 | 0.0 | 1.35 Other | | 0.03395 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340856 ave 340856 max 340856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340856 Ave neighs/atom = 170.428 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.22535229001, Press = 0.310162302590225 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 303000 -8113.208 -8113.208 -8189.0233 -8189.0233 293.41302 293.41302 23300.802 23300.802 -1374.5652 -1374.5652 304000 -8116.6362 -8116.6362 -8190.7621 -8190.7621 286.87472 286.87472 23309.359 23309.359 -2133.8275 -2133.8275 Loop time of 15.3866 on 1 procs for 1000 steps with 2000 atoms Performance: 5.615 ns/day, 4.274 hours/ns, 64.992 timesteps/s 45.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.941 | 14.941 | 14.941 | 0.0 | 97.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11534 | 0.11534 | 0.11534 | 0.0 | 0.75 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.31685 | 0.31685 | 0.31685 | 0.0 | 2.06 Other | | 0.01348 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340736 ave 340736 max 340736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340736 Ave neighs/atom = 170.368 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${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_T293.15.out" else "print 'not_converged' file output/vol_T293.15.out" print '${V}' file output/vol_T293.15.out 23282.2138975566 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0