# periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*\${_u_distance} variable neigh_skin equal 2.0*1 neighbor \${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.8890872895717616*\${_u_distance} variable latticeconst_converted equal 3.8890872895717616*1 lattice fcc \${latticeconst_converted} lattice fcc 3.88908728957176 Lattice spacing in x,y,z = 3.8890873 3.8890873 3.8890873 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (38.890873 38.890873 38.890873) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (38.890873 38.890873 38.890873) create_atoms CPU = 0.004 seconds variable mass_converted equal 106.42*\${_u_mass} variable mass_converted equal 106.42*1 kim_interactions Pd WARNING: 'kim_' has been renamed to 'kim '. Please update your input. kim interactions Pd #=== BEGIN kim interactions ================================== pair_style kim MEAM_LAMMPS_JeongParkDo_2018_PdCo__MO_101997554790_001 pair_coeff * * Pd #=== END kim interactions ==================================== mass 1 \${mass_converted} mass 1 106.42 # initial volume variable v equal vol # assign formula variable V0 equal \${v} # evaluate initial value variable V0 equal 58822.4450444068 variable V0_metal equal \${V0}/(\${_u_distance}*\${_u_distance}*\${_u_distance}) variable V0_metal equal 58822.4450444068/(\${_u_distance}*\${_u_distance}*\${_u_distance}) variable V0_metal equal 58822.4450444068/(1*\${_u_distance}*\${_u_distance}) variable V0_metal equal 58822.4450444068/(1*1*\${_u_distance}) variable V0_metal equal 58822.4450444068/(1*1*1) variable V0_metal_times1000 equal \${V0_metal}*1000 variable V0_metal_times1000 equal 58822.4450444068*1000 print "Initial system volume: \${V0_metal} Angstroms^3" Initial system volume: 58822.4450444068 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*\${_u_time} variable timestep_converted equal 0.001*1 timestep \${timestep_converted} timestep 0.001 variable temp_converted equal 273.15*\${_u_temperature} variable temp_converted equal 273.15*1 variable Tdamp_converted equal 0.1*\${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*\${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*\${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create \${temp_converted} 17 mom yes rot yes velocity all create 273.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp \${temp_converted} \${temp_converted} \${Tdamp_converted} iso \${press_converted} \${press_converted} \${Pdamp_converted} fix ensemble all npt temp 273.15 \${temp_converted} \${Tdamp_converted} iso \${press_converted} \${press_converted} \${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 \${Tdamp_converted} iso \${press_converted} \${press_converted} \${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso \${press_converted} \${press_converted} \${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 \${press_converted} \${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 0 \${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/\${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/\${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/\${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(\${_u_distance}*\${_u_distance}*\${_u_distance}) variable V_metal equal vol/(1*\${_u_distance}*\${_u_distance}) variable V_metal equal vol/(1*1*\${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/\${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "273.15 - 0.2" variable T_up equal "273.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Your simulation uses code contributions which should be cited: - OpenKIM: https://doi.org/10.1007/s11837-011-0102-6 @Article{tadmor:elliott:2011, author = {E. B. Tadmor and R. S. Elliott and J. P. Sethna and R. E. Miller and C. A. Becker}, title = {The potential of atomistic simulations and the {K}nowledgebase of {I}nteratomic {M}odels}, journal = {{JOM}}, year = 2011, volume = 63, number = 17, pages = {17}, doi = {10.1007/s11837-011-0102-6} } - OpenKIM potential: https://openkim.org/cite/MO_101997554790_001#item-citation CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -15498.806 -15498.806 -15640 -15640 273.15 273.15 58822.445 58822.445 2563.8572 2563.8572 1000 -15358.613 -15358.613 -15499.149 -15499.149 271.87599 271.87599 59526.62 59526.62 -630.52822 -630.52822 Loop time of 183.676 on 1 procs for 1000 steps with 4000 atoms Performance: 0.470 ns/day, 51.021 hours/ns, 5.444 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 182.77 | 182.77 | 182.77 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14707 | 0.14707 | 0.14707 | 0.0 | 0.08 Output | 0.00022563 | 0.00022563 | 0.00022563 | 0.0 | 0.00 Modify | 0.65914 | 0.65914 | 0.65914 | 0.0 | 0.36 Other | | 0.09722 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312000.0 ave 312000 max 312000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312000 Ave neighs/atom = 78.000000 Neighbor list builds = 0 Dangerous builds = 0 if "\${V_metal}>\${V0_metal_times1000}" then "jump SELF unstable" if "\${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 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -15358.613 -15358.613 -15499.149 -15499.149 271.87599 271.87599 59526.62 59526.62 -630.52822 -630.52822 2000 -15361.482 -15361.482 -15501.463 -15501.463 270.80155 270.80155 59455.883 59455.883 1331.0019 1331.0019 Loop time of 197.952 on 1 procs for 1000 steps with 4000 atoms Performance: 0.436 ns/day, 54.987 hours/ns, 5.052 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 197.03 | 197.03 | 197.03 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15592 | 0.15592 | 0.15592 | 0.0 | 0.08 Output | 0.00022751 | 0.00022751 | 0.00022751 | 0.0 | 0.00 Modify | 0.67619 | 0.67619 | 0.67619 | 0.0 | 0.34 Other | | 0.09324 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312054.0 ave 312054 max 312054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312054 Ave neighs/atom = 78.013500 Neighbor list builds = 0 Dangerous builds = 0 if "\${V_metal}>\${V0_metal_times1000}" then "jump SELF unstable" if "\${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 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -15361.482 -15361.482 -15501.463 -15501.463 270.80155 270.80155 59455.883 59455.883 1331.0019 1331.0019 3000 -15365.649 -15365.649 -15503.333 -15503.333 266.35891 266.35891 59551.88 59551.88 -1897.5309 -1897.5309 Loop time of 214.542 on 1 procs for 1000 steps with 4000 atoms Performance: 0.403 ns/day, 59.595 hours/ns, 4.661 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 213.52 | 213.52 | 213.52 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1612 | 0.1612 | 0.1612 | 0.0 | 0.08 Output | 0.00028955 | 0.00028955 | 0.00028955 | 0.0 | 0.00 Modify | 0.76053 | 0.76053 | 0.76053 | 0.0 | 0.35 Other | | 0.1015 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312050.0 ave 312050 max 312050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312050 Ave neighs/atom = 78.012500 Neighbor list builds = 0 Dangerous builds = 0 if "\${V_metal}>\${V0_metal_times1000}" then "jump SELF unstable" if "\${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 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -15365.649 -15365.649 -15503.333 -15503.333 266.35891 266.35891 59551.88 59551.88 -1897.5309 -1897.5309 4000 -15357.776 -15357.776 -15503.221 -15503.221 281.37341 281.37341 59529.217 59529.217 -916.95599 -916.95599 Loop time of 211.655 on 1 procs for 1000 steps with 4000 atoms Performance: 0.408 ns/day, 58.793 hours/ns, 4.725 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 210.65 | 210.65 | 210.65 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16015 | 0.16015 | 0.16015 | 0.0 | 0.08 Output | 0.00022016 | 0.00022016 | 0.00022016 | 0.0 | 0.00 Modify | 0.74508 | 0.74508 | 0.74508 | 0.0 | 0.35 Other | | 0.09983 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312046.0 ave 312046 max 312046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312046 Ave neighs/atom = 78.011500 Neighbor list builds = 0 Dangerous builds = 0 if "\${V_metal}>\${V0_metal_times1000}" then "jump SELF unstable" if "\${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 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -15357.776 -15357.776 -15503.221 -15503.221 281.37341 281.37341 59529.217 59529.217 -916.95599 -916.95599 5000 -15364.683 -15364.683 -15508.087 -15508.087 277.42616 277.42616 59445.262 59445.262 1031.6995 1031.6995 Loop time of 194.747 on 1 procs for 1000 steps with 4000 atoms Performance: 0.444 ns/day, 54.096 hours/ns, 5.135 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 193.85 | 193.85 | 193.85 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14822 | 0.14822 | 0.14822 | 0.0 | 0.08 Output | 0.00017932 | 0.00017932 | 0.00017932 | 0.0 | 0.00 Modify | 0.65885 | 0.65885 | 0.65885 | 0.0 | 0.34 Other | | 0.0948 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312024.0 ave 312024 max 312024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312024 Ave neighs/atom = 78.006000 Neighbor list builds = 0 Dangerous builds = 0 if "\${V_metal}>\${V0_metal_times1000}" then "jump SELF unstable" if "\${T}>\${T_low} && \${T}<\${T_up} && \${P}>\${P_low} && \${P}<\${P_up}" then "jump SELF break" print "flag: Temp = \${T}, Press = \${P}" flag: Temp = 267.730879517941, Press = -979.114836063621 next a jump SELF 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -15364.683 -15364.683 -15508.087 -15508.087 277.42616 277.42616 59445.262 59445.262 1031.6995 1031.6995 6000 -15360.94 -15360.94 -15502.954 -15502.954 274.73738 274.73738 59480.341 59480.341 518.01505 518.01505 Loop time of 191.525 on 1 procs for 1000 steps with 4000 atoms Performance: 0.451 ns/day, 53.202 hours/ns, 5.221 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 190.62 | 190.62 | 190.62 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14552 | 0.14552 | 0.14552 | 0.0 | 0.08 Output | 0.00018241 | 0.00018241 | 0.00018241 | 0.0 | 0.00 Modify | 0.66396 | 0.66396 | 0.66396 | 0.0 | 0.35 Other | | 0.095 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312042.0 ave 312042 max 312042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312042 Ave neighs/atom = 78.010500 Neighbor list builds = 0 Dangerous builds = 0 if "\${V_metal}>\${V0_metal_times1000}" then "jump SELF unstable" if "\${T}>\${T_low} && \${T}<\${T_up} && \${P}>\${P_low} && \${P}<\${P_up}" then "jump SELF break" print "flag: Temp = \${T}, Press = \${P}" flag: Temp = 273.121543532757, Press = -3.02375347046912 next a jump SELF 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -15360.94 -15360.94 -15502.954 -15502.954 274.73738 274.73738 59480.341 59480.341 518.01505 518.01505 7000 -15362.909 -15362.909 -15502.534 -15502.534 270.11489 270.11489 59468.89 59468.89 914.25478 914.25478 Loop time of 195.037 on 1 procs for 1000 steps with 4000 atoms Performance: 0.443 ns/day, 54.177 hours/ns, 5.127 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 194.11 | 194.11 | 194.11 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14676 | 0.14676 | 0.14676 | 0.0 | 0.08 Output | 0.0002511 | 0.0002511 | 0.0002511 | 0.0 | 0.00 Modify | 0.68462 | 0.68462 | 0.68462 | 0.0 | 0.35 Other | | 0.09718 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312048.0 ave 312048 max 312048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312048 Ave neighs/atom = 78.012000 Neighbor list builds = 0 Dangerous builds = 0 if "\${V_metal}>\${V0_metal_times1000}" then "jump SELF unstable" if "\${T}>\${T_low} && \${T}<\${T_up} && \${P}>\${P_low} && \${P}<\${P_up}" then "jump SELF break" print "flag: Temp = \${T}, Press = \${P}" flag: Temp = 272.904852409123, Press = -14.2648998598299 next a jump SELF 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -15362.909 -15362.909 -15502.534 -15502.534 270.11489 270.11489 59468.89 59468.89 914.25478 914.25478 8000 -15367.213 -15367.213 -15505.773 -15505.773 268.05404 268.05404 59475.984 59475.984 227.46176 227.46176 Loop time of 225.073 on 1 procs for 1000 steps with 4000 atoms Performance: 0.384 ns/day, 62.520 hours/ns, 4.443 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 223.97 | 223.97 | 223.97 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16635 | 0.16635 | 0.16635 | 0.0 | 0.07 Output | 0.00025092 | 0.00025092 | 0.00025092 | 0.0 | 0.00 Modify | 0.83232 | 0.83232 | 0.83232 | 0.0 | 0.37 Other | | 0.1047 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312060.0 ave 312060 max 312060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312060 Ave neighs/atom = 78.015000 Neighbor list builds = 0 Dangerous builds = 0 if "\${V_metal}>\${V0_metal_times1000}" then "jump SELF unstable" if "\${T}>\${T_low} && \${T}<\${T_up} && \${P}>\${P_low} && \${P}<\${P_up}" then "jump SELF break" print "flag: Temp = \${T}, Press = \${P}" flag: Temp = 273.142676108451, Press = -15.9253970183839 next a jump SELF 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -15367.213 -15367.213 -15505.773 -15505.773 268.05404 268.05404 59475.984 59475.984 227.46176 227.46176 9000 -15360.098 -15360.098 -15501.293 -15501.293 273.15148 273.15148 59524.679 59524.679 -686.46594 -686.46594 Loop time of 225.217 on 1 procs for 1000 steps with 4000 atoms Performance: 0.384 ns/day, 62.560 hours/ns, 4.440 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 224.12 | 224.12 | 224.12 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16508 | 0.16508 | 0.16508 | 0.0 | 0.07 Output | 0.00022701 | 0.00022701 | 0.00022701 | 0.0 | 0.00 Modify | 0.82906 | 0.82906 | 0.82906 | 0.0 | 0.37 Other | | 0.1052 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312020.0 ave 312020 max 312020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312020 Ave neighs/atom = 78.005000 Neighbor list builds = 0 Dangerous builds = 0 if "\${V_metal}>\${V0_metal_times1000}" then "jump SELF unstable" if "\${T}>\${T_low} && \${T}<\${T_up} && \${P}>\${P_low} && \${P}<\${P_up}" then "jump SELF break" print "flag: Temp = \${T}, Press = \${P}" flag: Temp = 272.839564548066, Press = -12.9231646028077 next a jump SELF 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -15360.098 -15360.098 -15501.293 -15501.293 273.15148 273.15148 59524.679 59524.679 -686.46594 -686.46594 10000 -15362.534 -15362.534 -15504.009 -15504.009 273.69289 273.69289 59476.619 59476.619 590.29849 590.29849 Loop time of 224.908 on 1 procs for 1000 steps with 4000 atoms Performance: 0.384 ns/day, 62.474 hours/ns, 4.446 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 223.82 | 223.82 | 223.82 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16509 | 0.16509 | 0.16509 | 0.0 | 0.07 Output | 0.00017906 | 0.00017906 | 0.00017906 | 0.0 | 0.00 Modify | 0.81965 | 0.81965 | 0.81965 | 0.0 | 0.36 Other | | 0.1038 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312034.0 ave 312034 max 312034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312034 Ave neighs/atom = 78.008500 Neighbor list builds = 0 Dangerous builds = 0 if "\${V_metal}>\${V0_metal_times1000}" then "jump SELF unstable" if "\${T}>\${T_low} && \${T}<\${T_up} && \${P}>\${P_low} && \${P}<\${P_up}" then "jump SELF break" print "flag: Temp = \${T}, Press = \${P}" flag: Temp = 273.35765624125, Press = -9.61099895780017 next a jump SELF 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -15362.534 -15362.534 -15504.009 -15504.009 273.69289 273.69289 59476.619 59476.619 590.29849 590.29849 11000 -15358.117 -15358.117 -15502.265 -15502.265 278.86436 278.86436 59538.166 59538.166 -1173.9802 -1173.9802 Loop time of 209.871 on 1 procs for 1000 steps with 4000 atoms Performance: 0.412 ns/day, 58.297 hours/ns, 4.765 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 208.86 | 208.86 | 208.86 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15627 | 0.15627 | 0.15627 | 0.0 | 0.07 Output | 0.00018431 | 0.00018431 | 0.00018431 | 0.0 | 0.00 Modify | 0.75315 | 0.75315 | 0.75315 | 0.0 | 0.36 Other | | 0.0998 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312040.0 ave 312040 max 312040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312040 Ave neighs/atom = 78.010000 Neighbor list builds = 0 Dangerous builds = 0 if "\${V_metal}>\${V0_metal_times1000}" then "jump SELF unstable" if "\${T}>\${T_low} && \${T}<\${T_up} && \${P}>\${P_low} && \${P}<\${P_up}" then "jump SELF break" print "flag: Temp = \${T}, Press = \${P}" flag: Temp = 273.390448327048, Press = 1.01235516615067 next a jump SELF 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -15358.117 -15358.117 -15502.265 -15502.265 278.86436 278.86436 59538.166 59538.166 -1173.9802 -1173.9802 12000 -15363.052 -15363.052 -15504.779 -15504.779 274.17959 274.17959 59501.218 59501.218 -343.9868 -343.9868 Loop time of 193.675 on 1 procs for 1000 steps with 4000 atoms Performance: 0.446 ns/day, 53.799 hours/ns, 5.163 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 192.76 | 192.76 | 192.76 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14805 | 0.14805 | 0.14805 | 0.0 | 0.08 Output | 0.00018049 | 0.00018049 | 0.00018049 | 0.0 | 0.00 Modify | 0.67083 | 0.67083 | 0.67083 | 0.0 | 0.35 Other | | 0.09397 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312022.0 ave 312022 max 312022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312022 Ave neighs/atom = 78.005500 Neighbor list builds = 0 Dangerous builds = 0 if "\${V_metal}>\${V0_metal_times1000}" then "jump SELF unstable" if "\${T}>\${T_low} && \${T}<\${T_up} && \${P}>\${P_low} && \${P}<\${P_up}" then "jump SELF break" print "flag: Temp = \${T}, Press = \${P}" flag: Temp = 273.268923623301, Press = -9.11835654616029 next a jump SELF 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -15363.052 -15363.052 -15504.779 -15504.779 274.17959 274.17959 59501.218 59501.218 -343.9868 -343.9868 13000 -15362.61 -15362.61 -15502.453 -15502.453 270.53664 270.53664 59477.44 59477.44 645.10763 645.10763 Loop time of 213.078 on 1 procs for 1000 steps with 4000 atoms Performance: 0.405 ns/day, 59.188 hours/ns, 4.693 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 212.04 | 212.04 | 212.04 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16009 | 0.16009 | 0.16009 | 0.0 | 0.08 Output | 0.00017973 | 0.00017973 | 0.00017973 | 0.0 | 0.00 Modify | 0.77373 | 0.77373 | 0.77373 | 0.0 | 0.36 Other | | 0.1018 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312032.0 ave 312032 max 312032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312032 Ave neighs/atom = 78.008000 Neighbor list builds = 0 Dangerous builds = 0 if "\${V_metal}>\${V0_metal_times1000}" then "jump SELF unstable" if "\${T}>\${T_low} && \${T}<\${T_up} && \${P}>\${P_low} && \${P}<\${P_up}" then "jump SELF break" print "flag: Temp = \${T}, Press = \${P}" flag: Temp = 273.259639477235, Press = -0.553481405095269 next a jump SELF 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -15362.61 -15362.61 -15502.453 -15502.453 270.53664 270.53664 59477.44 59477.44 645.10763 645.10763 14000 -15355.874 -15355.874 -15499.251 -15499.251 277.37323 277.37323 59529.656 59529.656 -554.77074 -554.77074 Loop time of 222.211 on 1 procs for 1000 steps with 4000 atoms Performance: 0.389 ns/day, 61.725 hours/ns, 4.500 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 221.13 | 221.13 | 221.13 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1653 | 0.1653 | 0.1653 | 0.0 | 0.07 Output | 0.0002229 | 0.0002229 | 0.0002229 | 0.0 | 0.00 Modify | 0.81158 | 0.81158 | 0.81158 | 0.0 | 0.37 Other | | 0.1046 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312042.0 ave 312042 max 312042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312042 Ave neighs/atom = 78.010500 Neighbor list builds = 0 Dangerous builds = 0 if "\${V_metal}>\${V0_metal_times1000}" then "jump SELF unstable" if "\${T}>\${T_low} && \${T}<\${T_up} && \${P}>\${P_low} && \${P}<\${P_up}" then "jump SELF break" print "flag: Temp = \${T}, Press = \${P}" flag: Temp = 273.239818388028, Press = -4.36911873851021 next a jump SELF 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -15355.874 -15355.874 -15499.251 -15499.251 277.37323 277.37323 59529.656 59529.656 -554.77074 -554.77074 15000 -15364.026 -15364.026 -15504.16 -15504.16 271.09882 271.09882 59494.137 59494.137 -94.654287 -94.654287 Loop time of 220.717 on 1 procs for 1000 steps with 4000 atoms Performance: 0.391 ns/day, 61.310 hours/ns, 4.531 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 219.63 | 219.63 | 219.63 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16516 | 0.16516 | 0.16516 | 0.0 | 0.07 Output | 0.00047972 | 0.00047972 | 0.00047972 | 0.0 | 0.00 Modify | 0.81278 | 0.81278 | 0.81278 | 0.0 | 0.37 Other | | 0.1051 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312056.0 ave 312056 max 312056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312056 Ave neighs/atom = 78.014000 Neighbor list builds = 0 Dangerous builds = 0 if "\${V_metal}>\${V0_metal_times1000}" then "jump SELF unstable" if "\${T}>\${T_low} && \${T}<\${T_up} && \${P}>\${P_low} && \${P}<\${P_up}" then "jump SELF break" print "flag: Temp = \${T}, Press = \${P}" flag: Temp = 273.306874267759, Press = -2.18925341622877 next a jump SELF 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -15364.026 -15364.026 -15504.16 -15504.16 271.09882 271.09882 59494.137 59494.137 -94.654287 -94.654287 16000 -15359.571 -15359.571 -15501.013 -15501.013 273.62864 273.62864 59545.356 59545.356 -1237.673 -1237.673 Loop time of 222.529 on 1 procs for 1000 steps with 4000 atoms Performance: 0.388 ns/day, 61.814 hours/ns, 4.494 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 221.42 | 221.42 | 221.42 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16814 | 0.16814 | 0.16814 | 0.0 | 0.08 Output | 0.00018207 | 0.00018207 | 0.00018207 | 0.0 | 0.00 Modify | 0.83424 | 0.83424 | 0.83424 | 0.0 | 0.37 Other | | 0.1046 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312030.0 ave 312030 max 312030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312030 Ave neighs/atom = 78.007500 Neighbor list builds = 0 Dangerous builds = 0 if "\${V_metal}>\${V0_metal_times1000}" then "jump SELF unstable" if "\${T}>\${T_low} && \${T}<\${T_up} && \${P}>\${P_low} && \${P}<\${P_up}" then "jump SELF break" print "flag: Temp = \${T}, Press = \${P}" flag: Temp = 273.475644902887, Press = -4.3886458460142 next a jump SELF 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -15359.571 -15359.571 -15501.013 -15501.013 273.62864 273.62864 59545.356 59545.356 -1237.673 -1237.673 17000 -15364.164 -15364.164 -15504.619 -15504.619 271.71993 271.71993 59482.956 59482.956 242.01153 242.01153 Loop time of 220.285 on 1 procs for 1000 steps with 4000 atoms Performance: 0.392 ns/day, 61.190 hours/ns, 4.540 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 219.21 | 219.21 | 219.21 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16332 | 0.16332 | 0.16332 | 0.0 | 0.07 Output | 0.00023092 | 0.00023092 | 0.00023092 | 0.0 | 0.00 Modify | 0.81099 | 0.81099 | 0.81099 | 0.0 | 0.37 Other | | 0.1037 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312052.0 ave 312052 max 312052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312052 Ave neighs/atom = 78.013000 Neighbor list builds = 0 Dangerous builds = 0 if "\${V_metal}>\${V0_metal_times1000}" then "jump SELF unstable" if "\${T}>\${T_low} && \${T}<\${T_up} && \${P}>\${P_low} && \${P}<\${P_up}" then "jump SELF break" print "flag: Temp = \${T}, Press = \${P}" flag: Temp = 273.41716628725, Press = -0.636271782094294 next a jump SELF 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -15364.164 -15364.164 -15504.619 -15504.619 271.71993 271.71993 59482.956 59482.956 242.01153 242.01153 18000 -15361.023 -15361.023 -15503.493 -15503.493 275.6183 275.6183 59531.852 59531.852 -1196.0859 -1196.0859 Loop time of 215.714 on 1 procs for 1000 steps with 4000 atoms Performance: 0.401 ns/day, 59.921 hours/ns, 4.636 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 214.66 | 214.66 | 214.66 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16106 | 0.16106 | 0.16106 | 0.0 | 0.07 Output | 0.00018017 | 0.00018017 | 0.00018017 | 0.0 | 0.00 Modify | 0.78641 | 0.78641 | 0.78641 | 0.0 | 0.36 Other | | 0.1035 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312046.0 ave 312046 max 312046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312046 Ave neighs/atom = 78.011500 Neighbor list builds = 0 Dangerous builds = 0 if "\${V_metal}>\${V0_metal_times1000}" then "jump SELF unstable" if "\${T}>\${T_low} && \${T}<\${T_up} && \${P}>\${P_low} && \${P}<\${P_up}" then "jump SELF break" print "flag: Temp = \${T}, Press = \${P}" flag: Temp = 273.510656791318, Press = -3.66957305933375 next a jump SELF 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -15361.023 -15361.023 -15503.493 -15503.493 275.6183 275.6183 59531.852 59531.852 -1196.0859 -1196.0859 19000 -15360.979 -15360.979 -15505.166 -15505.166 278.93954 278.93954 59440.388 59440.388 1654.4757 1654.4757 Loop time of 219.271 on 1 procs for 1000 steps with 4000 atoms Performance: 0.394 ns/day, 60.909 hours/ns, 4.561 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 218.2 | 218.2 | 218.2 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16284 | 0.16284 | 0.16284 | 0.0 | 0.07 Output | 0.00023298 | 0.00023298 | 0.00023298 | 0.0 | 0.00 Modify | 0.80419 | 0.80419 | 0.80419 | 0.0 | 0.37 Other | | 0.1046 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312040.0 ave 312040 max 312040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312040 Ave neighs/atom = 78.010000 Neighbor list builds = 0 Dangerous builds = 0 if "\${V_metal}>\${V0_metal_times1000}" then "jump SELF unstable" if "\${T}>\${T_low} && \${T}<\${T_up} && \${P}>\${P_low} && \${P}<\${P_up}" then "jump SELF break" print "flag: Temp = \${T}, Press = \${P}" flag: Temp = 273.48199471946, Press = -2.1751518089743 next a jump SELF 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -15360.979 -15360.979 -15505.166 -15505.166 278.93954 278.93954 59440.388 59440.388 1654.4757 1654.4757 20000 -15362.531 -15362.531 -15504.992 -15504.992 275.60142 275.60142 59527.517 59527.517 -1256.7982 -1256.7982 Loop time of 225.306 on 1 procs for 1000 steps with 4000 atoms Performance: 0.383 ns/day, 62.585 hours/ns, 4.438 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 224.2 | 224.2 | 224.2 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1665 | 0.1665 | 0.1665 | 0.0 | 0.07 Output | 0.00029728 | 0.00029728 | 0.00029728 | 0.0 | 0.00 Modify | 0.83099 | 0.83099 | 0.83099 | 0.0 | 0.37 Other | | 0.105 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312044.0 ave 312044 max 312044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312044 Ave neighs/atom = 78.011000 Neighbor list builds = 0 Dangerous builds = 0 if "\${V_metal}>\${V0_metal_times1000}" then "jump SELF unstable" if "\${T}>\${T_low} && \${T}<\${T_up} && \${P}>\${P_low} && \${P}<\${P_up}" then "jump SELF break" print "flag: Temp = \${T}, Press = \${P}" flag: Temp = 273.535492621265, Press = -1.23207474712271 next a jump SELF 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -15362.531 -15362.531 -15504.992 -15504.992 275.60142 275.60142 59527.517 59527.517 -1256.7982 -1256.7982 21000 -15358.83 -15358.83 -15503.602 -15503.602 280.07062 280.07062 59517.777 59517.777 -632.85948 -632.85948 Loop time of 225.885 on 1 procs for 1000 steps with 4000 atoms Performance: 0.382 ns/day, 62.746 hours/ns, 4.427 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 224.78 | 224.78 | 224.78 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16756 | 0.16756 | 0.16756 | 0.0 | 0.07 Output | 0.0001805 | 0.0001805 | 0.0001805 | 0.0 | 0.00 Modify | 0.83688 | 0.83688 | 0.83688 | 0.0 | 0.37 Other | | 0.1055 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312048.0 ave 312048 max 312048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312048 Ave neighs/atom = 78.012000 Neighbor list builds = 0 Dangerous builds = 0 if "\${V_metal}>\${V0_metal_times1000}" then "jump SELF unstable" if "\${T}>\${T_low} && \${T}<\${T_up} && \${P}>\${P_low} && \${P}<\${P_up}" then "jump SELF break" print "flag: Temp = \${T}, Press = \${P}" flag: Temp = 273.502788942358, Press = -5.77452191296407 next a jump SELF 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -15358.83 -15358.83 -15503.602 -15503.602 280.07062 280.07062 59517.777 59517.777 -632.85948 -632.85948 22000 -15363.174 -15363.174 -15504.744 -15504.744 273.87643 273.87643 59469.712 59469.712 727.64933 727.64933 Loop time of 205.294 on 1 procs for 1000 steps with 4000 atoms Performance: 0.421 ns/day, 57.026 hours/ns, 4.871 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 204.3 | 204.3 | 204.3 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15424 | 0.15424 | 0.15424 | 0.0 | 0.08 Output | 0.00017924 | 0.00017924 | 0.00017924 | 0.0 | 0.00 Modify | 0.73789 | 0.73789 | 0.73789 | 0.0 | 0.36 Other | | 0.0992 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312038.0 ave 312038 max 312038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312038 Ave neighs/atom = 78.009500 Neighbor list builds = 0 Dangerous builds = 0 if "\${V_metal}>\${V0_metal_times1000}" then "jump SELF unstable" if "\${T}>\${T_low} && \${T}<\${T_up} && \${P}>\${P_low} && \${P}<\${P_up}" then "jump SELF break" print "flag: Temp = \${T}, Press = \${P}" flag: Temp = 273.49766491185, Press = 0.125940021867781 next a jump SELF 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -15363.174 -15363.174 -15504.744 -15504.744 273.87643 273.87643 59469.712 59469.712 727.64933 727.64933 23000 -15368.412 -15368.412 -15505.667 -15505.667 265.53001 265.53001 59480.053 59480.053 123.63668 123.63668 Loop time of 200.601 on 1 procs for 1000 steps with 4000 atoms Performance: 0.431 ns/day, 55.723 hours/ns, 4.985 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 199.64 | 199.64 | 199.64 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15115 | 0.15115 | 0.15115 | 0.0 | 0.08 Output | 0.00018288 | 0.00018288 | 0.00018288 | 0.0 | 0.00 Modify | 0.71038 | 0.71038 | 0.71038 | 0.0 | 0.35 Other | | 0.09894 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312028.0 ave 312028 max 312028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312028 Ave neighs/atom = 78.007000 Neighbor list builds = 0 Dangerous builds = 0 if "\${V_metal}>\${V0_metal_times1000}" then "jump SELF unstable" if "\${T}>\${T_low} && \${T}<\${T_up} && \${P}>\${P_low} && \${P}<\${P_up}" then "jump SELF break" print "flag: Temp = \${T}, Press = \${P}" flag: Temp = 273.439972524913, Press = -3.03127152942551 next a jump SELF 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -15368.412 -15368.412 -15505.667 -15505.667 265.53001 265.53001 59480.053 59480.053 123.63668 123.63668 24000 -15360.446 -15360.446 -15502.763 -15502.763 275.32196 275.32196 59481.945 59481.945 577.88948 577.88948 Loop time of 199.573 on 1 procs for 1000 steps with 4000 atoms Performance: 0.433 ns/day, 55.437 hours/ns, 5.011 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 198.62 | 198.62 | 198.62 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14928 | 0.14928 | 0.14928 | 0.0 | 0.07 Output | 0.00021501 | 0.00021501 | 0.00021501 | 0.0 | 0.00 Modify | 0.70645 | 0.70645 | 0.70645 | 0.0 | 0.35 Other | | 0.09835 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312048.0 ave 312048 max 312048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312048 Ave neighs/atom = 78.012000 Neighbor list builds = 0 Dangerous builds = 0 if "\${V_metal}>\${V0_metal_times1000}" then "jump SELF unstable" if "\${T}>\${T_low} && \${T}<\${T_up} && \${P}>\${P_low} && \${P}<\${P_up}" then "jump SELF break" print "flag: Temp = \${T}, Press = \${P}" flag: Temp = 273.376425112188, Press = -1.90404533864985 next a jump SELF 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -15360.446 -15360.446 -15502.763 -15502.763 275.32196 275.32196 59481.945 59481.945 577.88948 577.88948 25000 -15366.721 -15366.721 -15505.336 -15505.336 268.1599 268.1599 59453.949 59453.949 1037.3886 1037.3886 Loop time of 197.802 on 1 procs for 1000 steps with 4000 atoms Performance: 0.437 ns/day, 54.945 hours/ns, 5.056 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 196.86 | 196.86 | 196.86 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14895 | 0.14895 | 0.14895 | 0.0 | 0.08 Output | 0.00017981 | 0.00017981 | 0.00017981 | 0.0 | 0.00 Modify | 0.69941 | 0.69941 | 0.69941 | 0.0 | 0.35 Other | | 0.09804 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312046.0 ave 312046 max 312046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312046 Ave neighs/atom = 78.011500 Neighbor list builds = 0 Dangerous builds = 0 if "\${V_metal}>\${V0_metal_times1000}" then "jump SELF unstable" if "\${T}>\${T_low} && \${T}<\${T_up} && \${P}>\${P_low} && \${P}<\${P_up}" then "jump SELF break" print "flag: Temp = \${T}, Press = \${P}" flag: Temp = 273.28885145843, Press = -0.832268550099632 next a jump SELF 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -15366.721 -15366.721 -15505.336 -15505.336 268.1599 268.1599 59453.949 59453.949 1037.3886 1037.3886 26000 -15364.351 -15364.351 -15504.89 -15504.89 271.8836 271.8836 59525.344 59525.344 -1116.7938 -1116.7938 Loop time of 194.437 on 1 procs for 1000 steps with 4000 atoms Performance: 0.444 ns/day, 54.010 hours/ns, 5.143 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 193.51 | 193.51 | 193.51 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14642 | 0.14642 | 0.14642 | 0.0 | 0.08 Output | 0.00025615 | 0.00025615 | 0.00025615 | 0.0 | 0.00 Modify | 0.68246 | 0.68246 | 0.68246 | 0.0 | 0.35 Other | | 0.09758 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312064.0 ave 312064 max 312064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312064 Ave neighs/atom = 78.016000 Neighbor list builds = 0 Dangerous builds = 0 if "\${V_metal}>\${V0_metal_times1000}" then "jump SELF unstable" if "\${T}>\${T_low} && \${T}<\${T_up} && \${P}>\${P_low} && \${P}<\${P_up}" then "jump SELF break" print "flag: Temp = \${T}, Press = \${P}" flag: Temp = 273.254180028106, Press = -1.63471713230927 next a jump SELF 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -15364.351 -15364.351 -15504.89 -15504.89 271.8836 271.8836 59525.344 59525.344 -1116.7938 -1116.7938 27000 -15358.698 -15358.698 -15502.577 -15502.577 278.34453 278.34453 59469.323 59469.323 1075.7464 1075.7464 Loop time of 209.699 on 1 procs for 1000 steps with 4000 atoms Performance: 0.412 ns/day, 58.250 hours/ns, 4.769 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 208.68 | 208.68 | 208.68 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15858 | 0.15858 | 0.15858 | 0.0 | 0.08 Output | 0.00019031 | 0.00019031 | 0.00019031 | 0.0 | 0.00 Modify | 0.76164 | 0.76164 | 0.76164 | 0.0 | 0.36 Other | | 0.1016 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312034.0 ave 312034 max 312034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312034 Ave neighs/atom = 78.008500 Neighbor list builds = 0 Dangerous builds = 0 if "\${V_metal}>\${V0_metal_times1000}" then "jump SELF unstable" if "\${T}>\${T_low} && \${T}<\${T_up} && \${P}>\${P_low} && \${P}<\${P_up}" then "jump SELF break" print "flag: Temp = \${T}, Press = \${P}" flag: Temp = 273.258766990437, Press = -2.01369985813455 next a jump SELF 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -15358.698 -15358.698 -15502.577 -15502.577 278.34453 278.34453 59469.323 59469.323 1075.7464 1075.7464 28000 -15362.807 -15362.807 -15504.298 -15504.298 273.72339 273.72339 59493.004 59493.004 76.739964 76.739964 Loop time of 214.064 on 1 procs for 1000 steps with 4000 atoms Performance: 0.404 ns/day, 59.462 hours/ns, 4.671 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 213.01 | 213.01 | 213.01 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16097 | 0.16097 | 0.16097 | 0.0 | 0.08 Output | 0.00022475 | 0.00022475 | 0.00022475 | 0.0 | 0.00 Modify | 0.78964 | 0.78964 | 0.78964 | 0.0 | 0.37 Other | | 0.102 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312054.0 ave 312054 max 312054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312054 Ave neighs/atom = 78.013500 Neighbor list builds = 0 Dangerous builds = 0 if "\${V_metal}>\${V0_metal_times1000}" then "jump SELF unstable" if "\${T}>\${T_low} && \${T}<\${T_up} && \${P}>\${P_low} && \${P}<\${P_up}" then "jump SELF break" print "flag: Temp = \${T}, Press = \${P}" flag: Temp = 273.324870744552, Press = -0.297339311839179 next a jump SELF 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -15362.807 -15362.807 -15504.298 -15504.298 273.72339 273.72339 59493.004 59493.004 76.739964 76.739964 29000 -15357.763 -15357.763 -15500.58 -15500.58 276.28946 276.28946 59561.933 59561.933 -1719.2574 -1719.2574 Loop time of 214.042 on 1 procs for 1000 steps with 4000 atoms Performance: 0.404 ns/day, 59.456 hours/ns, 4.672 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 212.99 | 212.99 | 212.99 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16121 | 0.16121 | 0.16121 | 0.0 | 0.08 Output | 0.0002259 | 0.0002259 | 0.0002259 | 0.0 | 0.00 Modify | 0.78447 | 0.78447 | 0.78447 | 0.0 | 0.37 Other | | 0.1017 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312030.0 ave 312030 max 312030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312030 Ave neighs/atom = 78.007500 Neighbor list builds = 0 Dangerous builds = 0 if "\${V_metal}>\${V0_metal_times1000}" then "jump SELF unstable" if "\${T}>\${T_low} && \${T}<\${T_up} && \${P}>\${P_low} && \${P}<\${P_up}" then "jump SELF break" print "flag: Temp = \${T}, Press = \${P}" flag: Temp = 273.354204051963, Press = -1.31086258697973 next a jump SELF 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -15357.763 -15357.763 -15500.58 -15500.58 276.28946 276.28946 59561.933 59561.933 -1719.2574 -1719.2574 30000 -15361.716 -15361.716 -15503.325 -15503.325 273.95131 273.95131 59457.7 59457.7 1181.477 1181.477 Loop time of 190.9 on 1 procs for 1000 steps with 4000 atoms Performance: 0.453 ns/day, 53.028 hours/ns, 5.238 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 190 | 190 | 190 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14401 | 0.14401 | 0.14401 | 0.0 | 0.08 Output | 0.00018007 | 0.00018007 | 0.00018007 | 0.0 | 0.00 Modify | 0.66446 | 0.66446 | 0.66446 | 0.0 | 0.35 Other | | 0.09529 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312026.0 ave 312026 max 312026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312026 Ave neighs/atom = 78.006500 Neighbor list builds = 0 Dangerous builds = 0 if "\${V_metal}>\${V0_metal_times1000}" then "jump SELF unstable" if "\${T}>\${T_low} && \${T}<\${T_up} && \${P}>\${P_low} && \${P}<\${P_up}" then "jump SELF break" print "flag: Temp = \${T}, Press = \${P}" flag: Temp = 273.360477837931, Press = -1.56128732879755 next a jump SELF 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -15361.716 -15361.716 -15503.325 -15503.325 273.95131 273.95131 59457.7 59457.7 1181.477 1181.477 31000 -15362.773 -15362.773 -15502.747 -15502.747 270.78865 270.78865 59526.683 59526.683 -918.20292 -918.20292 Loop time of 216.919 on 1 procs for 1000 steps with 4000 atoms Performance: 0.398 ns/day, 60.255 hours/ns, 4.610 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 215.87 | 215.87 | 215.87 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16091 | 0.16091 | 0.16091 | 0.0 | 0.07 Output | 0.00023743 | 0.00023743 | 0.00023743 | 0.0 | 0.00 Modify | 0.78643 | 0.78643 | 0.78643 | 0.0 | 0.36 Other | | 0.1022 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312038.0 ave 312038 max 312038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312038 Ave neighs/atom = 78.009500 Neighbor list builds = 0 Dangerous builds = 0 if "\${V_metal}>\${V0_metal_times1000}" then "jump SELF unstable" if "\${T}>\${T_low} && \${T}<\${T_up} && \${P}>\${P_low} && \${P}<\${P_up}" then "jump SELF break" print "flag: Temp = \${T}, Press = \${P}" flag: Temp = 273.346282699868, Press = -0.453210944432091 next a jump SELF 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -15362.773 -15362.773 -15502.747 -15502.747 270.78865 270.78865 59526.683 59526.683 -918.20292 -918.20292 32000 -15357.121 -15357.121 -15502.144 -15502.144 280.55601 280.55601 59507.461 59507.461 -186.9421 -186.9421 Loop time of 225.193 on 1 procs for 1000 steps with 4000 atoms Performance: 0.384 ns/day, 62.554 hours/ns, 4.441 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 224.09 | 224.09 | 224.09 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16713 | 0.16713 | 0.16713 | 0.0 | 0.07 Output | 0.00028978 | 0.00028978 | 0.00028978 | 0.0 | 0.00 Modify | 0.83025 | 0.83025 | 0.83025 | 0.0 | 0.37 Other | | 0.1048 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312012.0 ave 312012 max 312012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312012 Ave neighs/atom = 78.003000 Neighbor list builds = 0 Dangerous builds = 0 if "\${V_metal}>\${V0_metal_times1000}" then "jump SELF unstable" if "\${T}>\${T_low} && \${T}<\${T_up} && \${P}>\${P_low} && \${P}<\${P_up}" then "jump SELF break" print "flag: Temp = \${T}, Press = \${P}" flag: Temp = 273.342400687849, Press = -1.52599813130755 next a jump SELF 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -15357.121 -15357.121 -15502.144 -15502.144 280.55601 280.55601 59507.461 59507.461 -186.9421 -186.9421 33000 -15364.045 -15364.045 -15505.619 -15505.619 273.88384 273.88384 59456.629 59456.629 937.1045 937.1045 Loop time of 224.106 on 1 procs for 1000 steps with 4000 atoms Performance: 0.386 ns/day, 62.252 hours/ns, 4.462 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 223 | 223 | 223 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16672 | 0.16672 | 0.16672 | 0.0 | 0.07 Output | 0.00025098 | 0.00025098 | 0.00025098 | 0.0 | 0.00 Modify | 0.83376 | 0.83376 | 0.83376 | 0.0 | 0.37 Other | | 0.1053 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312048.0 ave 312048 max 312048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312048 Ave neighs/atom = 78.012000 Neighbor list builds = 0 Dangerous builds = 0 if "\${V_metal}>\${V0_metal_times1000}" then "jump SELF unstable" if "\${T}>\${T_low} && \${T}<\${T_up} && \${P}>\${P_low} && \${P}<\${P_up}" then "jump SELF break" print "flag: Temp = \${T}, Press = \${P}" flag: Temp = 273.407589759061, Press = -0.55164920611057 next a jump SELF 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -15364.045 -15364.045 -15505.619 -15505.619 273.88384 273.88384 59456.629 59456.629 937.1045 937.1045 34000 -15359.884 -15359.884 -15502.897 -15502.897 276.66801 276.66801 59514.591 59514.591 -425.21636 -425.21636 Loop time of 221.889 on 1 procs for 1000 steps with 4000 atoms Performance: 0.389 ns/day, 61.636 hours/ns, 4.507 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 220.8 | 220.8 | 220.8 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16578 | 0.16578 | 0.16578 | 0.0 | 0.07 Output | 0.00023926 | 0.00023926 | 0.00023926 | 0.0 | 0.00 Modify | 0.82014 | 0.82014 | 0.82014 | 0.0 | 0.37 Other | | 0.1039 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312044.0 ave 312044 max 312044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312044 Ave neighs/atom = 78.011000 Neighbor list builds = 0 Dangerous builds = 0 if "\${V_metal}>\${V0_metal_times1000}" then "jump SELF unstable" if "\${T}>\${T_low} && \${T}<\${T_up} && \${P}>\${P_low} && \${P}<\${P_up}" then "jump SELF break" print "flag: Temp = \${T}, Press = \${P}" flag: Temp = 273.417295332003, Press = -1.81951727188918 next a jump SELF 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -15359.884 -15359.884 -15502.897 -15502.897 276.66801 276.66801 59514.591 59514.591 -425.21636 -425.21636 35000 -15362.882 -15362.882 -15504.075 -15504.075 273.14816 273.14816 59468.749 59468.749 809.2197 809.2197 Loop time of 221.095 on 1 procs for 1000 steps with 4000 atoms Performance: 0.391 ns/day, 61.415 hours/ns, 4.523 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 220 | 220 | 220 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16513 | 0.16513 | 0.16513 | 0.0 | 0.07 Output | 0.00022964 | 0.00022964 | 0.00022964 | 0.0 | 0.00 Modify | 0.82993 | 0.82993 | 0.82993 | 0.0 | 0.38 Other | | 0.1044 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312044.0 ave 312044 max 312044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312044 Ave neighs/atom = 78.011000 Neighbor list builds = 0 Dangerous builds = 0 if "\${V_metal}>\${V0_metal_times1000}" then "jump SELF unstable" if "\${T}>\${T_low} && \${T}<\${T_up} && \${P}>\${P_low} && \${P}<\${P_up}" then "jump SELF break" print "flag: Temp = \${T}, Press = \${P}" flag: Temp = 273.419817140379, Press = -1.11999317535822 next a jump SELF 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -15362.882 -15362.882 -15504.075 -15504.075 273.14816 273.14816 59468.749 59468.749 809.2197 809.2197 36000 -15362.63 -15362.63 -15504.609 -15504.609 274.6677 274.6677 59508.012 59508.012 -501.03795 -501.03795 Loop time of 214.416 on 1 procs for 1000 steps with 4000 atoms Performance: 0.403 ns/day, 59.560 hours/ns, 4.664 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 213.38 | 213.38 | 213.38 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15796 | 0.15796 | 0.15796 | 0.0 | 0.07 Output | 0.000177 | 0.000177 | 0.000177 | 0.0 | 0.00 Modify | 0.78076 | 0.78076 | 0.78076 | 0.0 | 0.36 Other | | 0.1015 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312054.0 ave 312054 max 312054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312054 Ave neighs/atom = 78.013500 Neighbor list builds = 0 Dangerous builds = 0 if "\${V_metal}>\${V0_metal_times1000}" then "jump SELF unstable" if "\${T}>\${T_low} && \${T}<\${T_up} && \${P}>\${P_low} && \${P}<\${P_up}" then "jump SELF break" print "flag: Temp = \${T}, Press = \${P}" flag: Temp = 273.467042940324, Press = -1.52912850965552 next a jump SELF 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -15362.63 -15362.63 -15504.609 -15504.609 274.6677 274.6677 59508.012 59508.012 -501.03795 -501.03795 37000 -15360.771 -15360.771 -15502.258 -15502.258 273.71581 273.71581 59506.264 59506.264 -153.99747 -153.99747 Loop time of 203.909 on 1 procs for 1000 steps with 4000 atoms Performance: 0.424 ns/day, 56.641 hours/ns, 4.904 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 202.93 | 202.93 | 202.93 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1512 | 0.1512 | 0.1512 | 0.0 | 0.07 Output | 0.00017791 | 0.00017791 | 0.00017791 | 0.0 | 0.00 Modify | 0.72768 | 0.72768 | 0.72768 | 0.0 | 0.36 Other | | 0.09908 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312026.0 ave 312026 max 312026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312026 Ave neighs/atom = 78.006500 Neighbor list builds = 0 Dangerous builds = 0 if "\${V_metal}>\${V0_metal_times1000}" then "jump SELF unstable" if "\${T}>\${T_low} && \${T}<\${T_up} && \${P}>\${P_low} && \${P}<\${P_up}" then "jump SELF break" print "flag: Temp = \${T}, Press = \${P}" flag: Temp = 273.477123232302, Press = -0.751282175268183 next a jump SELF 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -15360.771 -15360.771 -15502.258 -15502.258 273.71581 273.71581 59506.264 59506.264 -153.99747 -153.99747 38000 -15362.202 -15362.202 -15504.512 -15504.512 275.30889 275.30889 59510.768 59510.768 -534.81936 -534.81936 Loop time of 216.755 on 1 procs for 1000 steps with 4000 atoms Performance: 0.399 ns/day, 60.210 hours/ns, 4.614 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 215.71 | 215.71 | 215.71 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15992 | 0.15992 | 0.15992 | 0.0 | 0.07 Output | 0.00022274 | 0.00022274 | 0.00022274 | 0.0 | 0.00 Modify | 0.78617 | 0.78617 | 0.78617 | 0.0 | 0.36 Other | | 0.103 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312020.0 ave 312020 max 312020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312020 Ave neighs/atom = 78.005000 Neighbor list builds = 0 Dangerous builds = 0 if "\${V_metal}>\${V0_metal_times1000}" then "jump SELF unstable" if "\${T}>\${T_low} && \${T}<\${T_up} && \${P}>\${P_low} && \${P}<\${P_up}" then "jump SELF break" print "flag: Temp = \${T}, Press = \${P}" flag: Temp = 273.512582386845, Press = -1.02054225379599 next a jump SELF 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -15362.202 -15362.202 -15504.512 -15504.512 275.30889 275.30889 59510.768 59510.768 -534.81936 -534.81936 39000 -15358.768 -15358.768 -15502.431 -15502.431 277.92502 277.92502 59493.315 59493.315 191.57632 191.57632 Loop time of 196.822 on 1 procs for 1000 steps with 4000 atoms Performance: 0.439 ns/day, 54.673 hours/ns, 5.081 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 195.89 | 195.89 | 195.89 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14538 | 0.14538 | 0.14538 | 0.0 | 0.07 Output | 0.0001805 | 0.0001805 | 0.0001805 | 0.0 | 0.00 Modify | 0.69047 | 0.69047 | 0.69047 | 0.0 | 0.35 Other | | 0.09755 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312028.0 ave 312028 max 312028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312028 Ave neighs/atom = 78.007000 Neighbor list builds = 0 Dangerous builds = 0 if "\${V_metal}>\${V0_metal_times1000}" then "jump SELF unstable" if "\${T}>\${T_low} && \${T}<\${T_up} && \${P}>\${P_low} && \${P}<\${P_up}" then "jump SELF break" print "flag: Temp = \${T}, Press = \${P}" flag: Temp = 273.50938292305, Press = -1.34222925812076 next a jump SELF 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -15358.768 -15358.768 -15502.431 -15502.431 277.92502 277.92502 59493.315 59493.315 191.57632 191.57632 40000 -15364.915 -15364.915 -15505.272 -15505.272 271.5302 271.5302 59452.735 59452.735 1144.5474 1144.5474 Loop time of 209.801 on 1 procs for 1000 steps with 4000 atoms Performance: 0.412 ns/day, 58.278 hours/ns, 4.766 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 208.8 | 208.8 | 208.8 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15539 | 0.15539 | 0.15539 | 0.0 | 0.07 Output | 0.00018187 | 0.00018187 | 0.00018187 | 0.0 | 0.00 Modify | 0.75037 | 0.75037 | 0.75037 | 0.0 | 0.36 Other | | 0.09945 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312042.0 ave 312042 max 312042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312042 Ave neighs/atom = 78.010500 Neighbor list builds = 0 Dangerous builds = 0 if "\${V_metal}>\${V0_metal_times1000}" then "jump SELF unstable" if "\${T}>\${T_low} && \${T}<\${T_up} && \${P}>\${P_low} && \${P}<\${P_up}" then "jump SELF break" print "flag: Temp = \${T}, Press = \${P}" flag: Temp = 273.512593568392, Press = -0.960375819272275 next a jump SELF 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -15364.915 -15364.915 -15505.272 -15505.272 271.5302 271.5302 59452.735 59452.735 1144.5474 1144.5474 41000 -15359.442 -15359.442 -15501.969 -15501.969 275.72796 275.72796 59589.285 59589.285 -2893.7351 -2893.7351 Loop time of 194.086 on 1 procs for 1000 steps with 4000 atoms Performance: 0.445 ns/day, 53.913 hours/ns, 5.152 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 193.17 | 193.17 | 193.17 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14749 | 0.14749 | 0.14749 | 0.0 | 0.08 Output | 0.0005233 | 0.0005233 | 0.0005233 | 0.0 | 0.00 Modify | 0.6718 | 0.6718 | 0.6718 | 0.0 | 0.35 Other | | 0.09297 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312052.0 ave 312052 max 312052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312052 Ave neighs/atom = 78.013000 Neighbor list builds = 0 Dangerous builds = 0 if "\${V_metal}>\${V0_metal_times1000}" then "jump SELF unstable" if "\${T}>\${T_low} && \${T}<\${T_up} && \${P}>\${P_low} && \${P}<\${P_up}" then "jump SELF break" print "flag: Temp = \${T}, Press = \${P}" flag: Temp = 273.536206622111, Press = -1.5975185964151 next a jump SELF 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -15359.442 -15359.442 -15501.969 -15501.969 275.72796 275.72796 59589.285 59589.285 -2893.7351 -2893.7351 42000 -15361.382 -15361.382 -15502.997 -15502.997 273.96274 273.96274 59492.883 59492.883 97.509257 97.509257 Loop time of 215.474 on 1 procs for 1000 steps with 4000 atoms Performance: 0.401 ns/day, 59.854 hours/ns, 4.641 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 214.43 | 214.43 | 214.43 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15938 | 0.15938 | 0.15938 | 0.0 | 0.07 Output | 0.00029034 | 0.00029034 | 0.00029034 | 0.0 | 0.00 Modify | 0.77774 | 0.77774 | 0.77774 | 0.0 | 0.36 Other | | 0.1024 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312036.0 ave 312036 max 312036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312036 Ave neighs/atom = 78.009000 Neighbor list builds = 0 Dangerous builds = 0 if "\${V_metal}>\${V0_metal_times1000}" then "jump SELF unstable" if "\${T}>\${T_low} && \${T}<\${T_up} && \${P}>\${P_low} && \${P}<\${P_up}" then "jump SELF break" print "flag: Temp = \${T}, Press = \${P}" flag: Temp = 273.536833297212, Press = -0.767637699616812 next a jump SELF 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -15361.382 -15361.382 -15502.997 -15502.997 273.96274 273.96274 59492.883 59492.883 97.509257 97.509257 43000 -15361.664 -15361.664 -15505.503 -15505.503 278.26693 278.26693 59515.771 59515.771 -918.99701 -918.99701 Loop time of 221.821 on 1 procs for 1000 steps with 4000 atoms Performance: 0.390 ns/day, 61.617 hours/ns, 4.508 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 220.71 | 220.71 | 220.71 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1659 | 0.1659 | 0.1659 | 0.0 | 0.07 Output | 0.00018345 | 0.00018345 | 0.00018345 | 0.0 | 0.00 Modify | 0.83605 | 0.83605 | 0.83605 | 0.0 | 0.38 Other | | 0.105 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312036.0 ave 312036 max 312036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312036 Ave neighs/atom = 78.009000 Neighbor list builds = 0 Dangerous builds = 0 if "\${V_metal}>\${V0_metal_times1000}" then "jump SELF unstable" if "\${T}>\${T_low} && \${T}<\${T_up} && \${P}>\${P_low} && \${P}<\${P_up}" then "jump SELF break" print "flag: Temp = \${T}, Press = \${P}" flag: Temp = 273.583330512498, Press = -1.19682594807827 next a jump SELF 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -15361.664 -15361.664 -15505.503 -15505.503 278.26693 278.26693 59515.771 59515.771 -918.99701 -918.99701 44000 -15359.553 -15359.553 -15502.652 -15502.652 276.83554 276.83554 59462.227 59462.227 1233.9556 1233.9556 Loop time of 221.724 on 1 procs for 1000 steps with 4000 atoms Performance: 0.390 ns/day, 61.590 hours/ns, 4.510 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 220.62 | 220.62 | 220.62 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16723 | 0.16723 | 0.16723 | 0.0 | 0.08 Output | 0.00023928 | 0.00023928 | 0.00023928 | 0.0 | 0.00 Modify | 0.83499 | 0.83499 | 0.83499 | 0.0 | 0.38 Other | | 0.1048 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312044.0 ave 312044 max 312044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312044 Ave neighs/atom = 78.011000 Neighbor list builds = 0 Dangerous builds = 0 if "\${V_metal}>\${V0_metal_times1000}" then "jump SELF unstable" if "\${T}>\${T_low} && \${T}<\${T_up} && \${P}>\${P_low} && \${P}<\${P_up}" then "jump SELF break" print "flag: Temp = \${T}, Press = \${P}" flag: Temp = 273.586232296502, Press = -0.190191660321923 next a jump SELF 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -15359.553 -15359.553 -15502.652 -15502.652 276.83554 276.83554 59462.227 59462.227 1233.9556 1233.9556 45000 -15362.914 -15362.914 -15504.496 -15504.496 273.90065 273.90065 59519.169 59519.169 -973.23553 -973.23553 Loop time of 214.944 on 1 procs for 1000 steps with 4000 atoms Performance: 0.402 ns/day, 59.707 hours/ns, 4.652 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 213.9 | 213.9 | 213.9 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15889 | 0.15889 | 0.15889 | 0.0 | 0.07 Output | 0.00017848 | 0.00017848 | 0.00017848 | 0.0 | 0.00 Modify | 0.78652 | 0.78652 | 0.78652 | 0.0 | 0.37 Other | | 0.1029 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312036.0 ave 312036 max 312036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312036 Ave neighs/atom = 78.009000 Neighbor list builds = 0 Dangerous builds = 0 if "\${V_metal}>\${V0_metal_times1000}" then "jump SELF unstable" if "\${T}>\${T_low} && \${T}<\${T_up} && \${P}>\${P_low} && \${P}<\${P_up}" then "jump SELF break" print "flag: Temp = \${T}, Press = \${P}" flag: Temp = 273.565663952947, Press = -1.7551795776629 next a jump SELF 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -15362.914 -15362.914 -15504.496 -15504.496 273.90065 273.90065 59519.169 59519.169 -973.23553 -973.23553 46000 -15355.157 -15355.157 -15500.896 -15500.896 281.94243 281.94243 59496.087 59496.087 394.26091 394.26091 Loop time of 190.217 on 1 procs for 1000 steps with 4000 atoms Performance: 0.454 ns/day, 52.838 hours/ns, 5.257 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 189.32 | 189.32 | 189.32 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13999 | 0.13999 | 0.13999 | 0.0 | 0.07 Output | 0.00017868 | 0.00017868 | 0.00017868 | 0.0 | 0.00 Modify | 0.65603 | 0.65603 | 0.65603 | 0.0 | 0.34 Other | | 0.09753 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312030.0 ave 312030 max 312030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312030 Ave neighs/atom = 78.007500 Neighbor list builds = 0 Dangerous builds = 0 if "\${V_metal}>\${V0_metal_times1000}" then "jump SELF unstable" if "\${T}>\${T_low} && \${T}<\${T_up} && \${P}>\${P_low} && \${P}<\${P_up}" then "jump SELF break" print "flag: Temp = \${T}, Press = \${P}" flag: Temp = 273.568507712039, Press = -0.494811441148659 next a jump SELF 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -15355.157 -15355.157 -15500.896 -15500.896 281.94243 281.94243 59496.087 59496.087 394.26091 394.26091 47000 -15364.953 -15364.953 -15505.351 -15505.351 271.60852 271.60852 59514.227 59514.227 -761.15895 -761.15895 Loop time of 190.547 on 1 procs for 1000 steps with 4000 atoms Performance: 0.453 ns/day, 52.930 hours/ns, 5.248 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 189.65 | 189.65 | 189.65 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13955 | 0.13955 | 0.13955 | 0.0 | 0.07 Output | 0.00021973 | 0.00021973 | 0.00021973 | 0.0 | 0.00 Modify | 0.65799 | 0.65799 | 0.65799 | 0.0 | 0.35 Other | | 0.09684 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312050.0 ave 312050 max 312050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312050 Ave neighs/atom = 78.012500 Neighbor list builds = 0 Dangerous builds = 0 if "\${V_metal}>\${V0_metal_times1000}" then "jump SELF unstable" if "\${T}>\${T_low} && \${T}<\${T_up} && \${P}>\${P_low} && \${P}<\${P_up}" then "jump SELF break" print "flag: Temp = \${T}, Press = \${P}" flag: Temp = 273.590626961771, Press = -0.744581419263106 next a jump SELF 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -15364.953 -15364.953 -15505.351 -15505.351 271.60852 271.60852 59514.227 59514.227 -761.15895 -761.15895 48000 -15363.812 -15363.812 -15503.66 -15503.66 270.54477 270.54477 59467.592 59467.592 889.50416 889.50416 Loop time of 190.383 on 1 procs for 1000 steps with 4000 atoms Performance: 0.454 ns/day, 52.884 hours/ns, 5.253 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 189.49 | 189.49 | 189.49 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13959 | 0.13959 | 0.13959 | 0.0 | 0.07 Output | 0.00017826 | 0.00017826 | 0.00017826 | 0.0 | 0.00 Modify | 0.65804 | 0.65804 | 0.65804 | 0.0 | 0.35 Other | | 0.09665 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312014.0 ave 312014 max 312014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312014 Ave neighs/atom = 78.003500 Neighbor list builds = 0 Dangerous builds = 0 if "\${V_metal}>\${V0_metal_times1000}" then "jump SELF unstable" if "\${T}>\${T_low} && \${T}<\${T_up} && \${P}>\${P_low} && \${P}<\${P_up}" then "jump SELF break" print "flag: Temp = \${T}, Press = \${P}" flag: Temp = 273.574127721697, Press = -0.945001694928186 next a jump SELF 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -15363.812 -15363.812 -15503.66 -15503.66 270.54477 270.54477 59467.592 59467.592 889.50416 889.50416 49000 -15363.959 -15363.959 -15504.043 -15504.043 271.00177 271.00177 59541.816 59541.816 -1602.0938 -1602.0938 Loop time of 210.251 on 1 procs for 1000 steps with 4000 atoms Performance: 0.411 ns/day, 58.403 hours/ns, 4.756 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 209.24 | 209.24 | 209.24 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15294 | 0.15294 | 0.15294 | 0.0 | 0.07 Output | 0.00030374 | 0.00030374 | 0.00030374 | 0.0 | 0.00 Modify | 0.75522 | 0.75522 | 0.75522 | 0.0 | 0.36 Other | | 0.1014 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312046.0 ave 312046 max 312046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312046 Ave neighs/atom = 78.011500 Neighbor list builds = 0 Dangerous builds = 0 if "\${V_metal}>\${V0_metal_times1000}" then "jump SELF unstable" if "\${T}>\${T_low} && \${T}<\${T_up} && \${P}>\${P_low} && \${P}<\${P_up}" then "jump SELF break" print "flag: Temp = \${T}, Press = \${P}" flag: Temp = 273.511759805091, Press = 0.414537521036855 next a jump SELF 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -15363.959 -15363.959 -15504.043 -15504.043 271.00177 271.00177 59541.816 59541.816 -1602.0938 -1602.0938 50000 -15360.907 -15360.907 -15503.065 -15503.065 275.01479 275.01479 59503.679 59503.679 -231.16765 -231.16765 Loop time of 213.739 on 1 procs for 1000 steps with 4000 atoms Performance: 0.404 ns/day, 59.372 hours/ns, 4.679 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 212.7 | 212.7 | 212.7 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15783 | 0.15783 | 0.15783 | 0.0 | 0.07 Output | 0.00018179 | 0.00018179 | 0.00018179 | 0.0 | 0.00 Modify | 0.77718 | 0.77718 | 0.77718 | 0.0 | 0.36 Other | | 0.1028 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312028.0 ave 312028 max 312028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312028 Ave neighs/atom = 78.007000 Neighbor list builds = 0 Dangerous builds = 0 if "\${V_metal}>\${V0_metal_times1000}" then "jump SELF unstable" if "\${T}>\${T_low} && \${T}<\${T_up} && \${P}>\${P_low} && \${P}<\${P_up}" then "jump SELF break" print "flag: Temp = \${T}, Press = \${P}" flag: Temp = 273.508704992717, Press = -1.78000001478314 next a jump SELF 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -15360.907 -15360.907 -15503.065 -15503.065 275.01479 275.01479 59503.679 59503.679 -231.16765 -231.16765 51000 -15362.221 -15362.221 -15501.866 -15501.866 270.15266 270.15266 59474.72 59474.72 742.17563 742.17563 Loop time of 221.903 on 1 procs for 1000 steps with 4000 atoms Performance: 0.389 ns/day, 61.640 hours/ns, 4.506 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 220.8 | 220.8 | 220.8 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16501 | 0.16501 | 0.16501 | 0.0 | 0.07 Output | 0.00023765 | 0.00023765 | 0.00023765 | 0.0 | 0.00 Modify | 0.8304 | 0.8304 | 0.8304 | 0.0 | 0.37 Other | | 0.1065 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312056.0 ave 312056 max 312056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312056 Ave neighs/atom = 78.014000 Neighbor list builds = 0 Dangerous builds = 0 if "\${V_metal}>\${V0_metal_times1000}" then "jump SELF unstable" if "\${T}>\${T_low} && \${T}<\${T_up} && \${P}>\${P_low} && \${P}<\${P_up}" then "jump SELF break" print "flag: Temp = \${T}, Press = \${P}" flag: Temp = 273.502371860831, Press = 0.150674236482232 next a jump SELF 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -15362.221 -15362.221 -15501.866 -15501.866 270.15266 270.15266 59474.72 59474.72 742.17563 742.17563 52000 -15365.896 -15365.896 -15504.554 -15504.554 268.24371 268.24371 59552.888 59552.888 -2062.7331 -2062.7331 Loop time of 222.014 on 1 procs for 1000 steps with 4000 atoms Performance: 0.389 ns/day, 61.671 hours/ns, 4.504 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 220.92 | 220.92 | 220.92 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16453 | 0.16453 | 0.16453 | 0.0 | 0.07 Output | 0.0001778 | 0.0001778 | 0.0001778 | 0.0 | 0.00 Modify | 0.82192 | 0.82192 | 0.82192 | 0.0 | 0.37 Other | | 0.1035 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312036.0 ave 312036 max 312036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312036 Ave neighs/atom = 78.009000 Neighbor list builds = 0 Dangerous builds = 0 if "\${V_metal}>\${V0_metal_times1000}" then "jump SELF unstable" if "\${T}>\${T_low} && \${T}<\${T_up} && \${P}>\${P_low} && \${P}<\${P_up}" then "jump SELF break" print "flag: Temp = \${T}, Press = \${P}" flag: Temp = 273.505674091883, Press = -1.30274742184579 next a jump SELF 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -15365.896 -15365.896 -15504.554 -15504.554 268.24371 268.24371 59552.888 59552.888 -2062.7331 -2062.7331 53000 -15360.916 -15360.916 -15502.797 -15502.797 274.47781 274.47781 59502.517 59502.517 -209.20917 -209.20917 Loop time of 226.64 on 1 procs for 1000 steps with 4000 atoms Performance: 0.381 ns/day, 62.956 hours/ns, 4.412 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 225.53 | 225.53 | 225.53 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16553 | 0.16553 | 0.16553 | 0.0 | 0.07 Output | 0.0002824 | 0.0002824 | 0.0002824 | 0.0 | 0.00 Modify | 0.8417 | 0.8417 | 0.8417 | 0.0 | 0.37 Other | | 0.1067 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312034.0 ave 312034 max 312034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312034 Ave neighs/atom = 78.008500 Neighbor list builds = 0 Dangerous builds = 0 if "\${V_metal}>\${V0_metal_times1000}" then "jump SELF unstable" if "\${T}>\${T_low} && \${T}<\${T_up} && \${P}>\${P_low} && \${P}<\${P_up}" then "jump SELF break" print "flag: Temp = \${T}, Press = \${P}" flag: Temp = 273.49933634481, Press = 0.10525382434043 next a jump SELF 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -15360.916 -15360.916 -15502.797 -15502.797 274.47781 274.47781 59502.517 59502.517 -209.20917 -209.20917 54000 -15363.048 -15363.048 -15505.666 -15505.666 275.90331 275.90331 59512.739 59512.739 -629.60308 -629.60308 Loop time of 224.2 on 1 procs for 1000 steps with 4000 atoms Performance: 0.385 ns/day, 62.278 hours/ns, 4.460 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 223.1 | 223.1 | 223.1 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16344 | 0.16344 | 0.16344 | 0.0 | 0.07 Output | 0.00022452 | 0.00022452 | 0.00022452 | 0.0 | 0.00 Modify | 0.82791 | 0.82791 | 0.82791 | 0.0 | 0.37 Other | | 0.1047 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312034.0 ave 312034 max 312034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312034 Ave neighs/atom = 78.008500 Neighbor list builds = 0 Dangerous builds = 0 if "\${V_metal}>\${V0_metal_times1000}" then "jump SELF unstable" if "\${T}>\${T_low} && \${T}<\${T_up} && \${P}>\${P_low} && \${P}<\${P_up}" then "jump SELF break" print "flag: Temp = \${T}, Press = \${P}" flag: Temp = 273.512519737499, Press = -1.28609015785754 next a jump SELF 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -15363.048 -15363.048 -15505.666 -15505.666 275.90331 275.90331 59512.739 59512.739 -629.60308 -629.60308 55000 -15360.332 -15360.332 -15504.908 -15504.908 279.69268 279.69268 59476.747 59476.747 459.83312 459.83312 Loop time of 212.549 on 1 procs for 1000 steps with 4000 atoms Performance: 0.406 ns/day, 59.041 hours/ns, 4.705 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 211.51 | 211.51 | 211.51 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.158 | 0.158 | 0.158 | 0.0 | 0.07 Output | 0.00018154 | 0.00018154 | 0.00018154 | 0.0 | 0.00 Modify | 0.77959 | 0.77959 | 0.77959 | 0.0 | 0.37 Other | | 0.1019 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312040.0 ave 312040 max 312040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312040 Ave neighs/atom = 78.010000 Neighbor list builds = 0 Dangerous builds = 0 if "\${V_metal}>\${V0_metal_times1000}" then "jump SELF unstable" if "\${T}>\${T_low} && \${T}<\${T_up} && \${P}>\${P_low} && \${P}<\${P_up}" then "jump SELF break" print "flag: Temp = \${T}, Press = \${P}" flag: Temp = 273.511194756112, Press = -0.86957768461975 next a jump SELF 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -15360.332 -15360.332 -15504.908 -15504.908 279.69268 279.69268 59476.747 59476.747 459.83312 459.83312 56000 -15363.266 -15363.266 -15501.105 -15501.105 266.65792 266.65792 59527.838 59527.838 -773.14291 -773.14291 Loop time of 198.244 on 1 procs for 1000 steps with 4000 atoms Performance: 0.436 ns/day, 55.068 hours/ns, 5.044 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 197.31 | 197.31 | 197.31 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15014 | 0.15014 | 0.15014 | 0.0 | 0.08 Output | 0.00018258 | 0.00018258 | 0.00018258 | 0.0 | 0.00 Modify | 0.6917 | 0.6917 | 0.6917 | 0.0 | 0.35 Other | | 0.09534 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312022.0 ave 312022 max 312022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312022 Ave neighs/atom = 78.005500 Neighbor list builds = 0 Dangerous builds = 0 if "\${V_metal}>\${V0_metal_times1000}" then "jump SELF unstable" if "\${T}>\${T_low} && \${T}<\${T_up} && \${P}>\${P_low} && \${P}<\${P_up}" then "jump SELF break" print "flag: Temp = \${T}, Press = \${P}" flag: Temp = 273.507997472147, Press = -0.614032667305923 next a jump SELF 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -15363.266 -15363.266 -15501.105 -15501.105 266.65792 266.65792 59527.838 59527.838 -773.14291 -773.14291 57000 -15362.007 -15362.007 -15503.277 -15503.277 273.29707 273.29707 59479.606 59479.606 497.35525 497.35525 Loop time of 210.509 on 1 procs for 1000 steps with 4000 atoms Performance: 0.410 ns/day, 58.475 hours/ns, 4.750 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 209.49 | 209.49 | 209.49 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15705 | 0.15705 | 0.15705 | 0.0 | 0.07 Output | 0.00017617 | 0.00017617 | 0.00017617 | 0.0 | 0.00 Modify | 0.75666 | 0.75666 | 0.75666 | 0.0 | 0.36 Other | | 0.09987 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312018.0 ave 312018 max 312018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312018 Ave neighs/atom = 78.004500 Neighbor list builds = 0 Dangerous builds = 0 if "\${V_metal}>\${V0_metal_times1000}" then "jump SELF unstable" if "\${T}>\${T_low} && \${T}<\${T_up} && \${P}>\${P_low} && \${P}<\${P_up}" then "jump SELF break" print "flag: Temp = \${T}, Press = \${P}" flag: Temp = 273.513395490472, Press = -0.88920687088217 next a jump SELF 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -15362.007 -15362.007 -15503.277 -15503.277 273.29707 273.29707 59479.606 59479.606 497.35525 497.35525 58000 -15362.814 -15362.814 -15505.239 -15505.239 275.53093 275.53093 59485.425 59485.425 149.57869 149.57869 Loop time of 211.173 on 1 procs for 1000 steps with 4000 atoms Performance: 0.409 ns/day, 58.659 hours/ns, 4.735 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 210.14 | 210.14 | 210.14 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1577 | 0.1577 | 0.1577 | 0.0 | 0.07 Output | 0.00022255 | 0.00022255 | 0.00022255 | 0.0 | 0.00 Modify | 0.76805 | 0.76805 | 0.76805 | 0.0 | 0.36 Other | | 0.1025 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312018.0 ave 312018 max 312018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312018 Ave neighs/atom = 78.004500 Neighbor list builds = 0 Dangerous builds = 0 if "\${V_metal}>\${V0_metal_times1000}" then "jump SELF unstable" if "\${T}>\${T_low} && \${T}<\${T_up} && \${P}>\${P_low} && \${P}<\${P_up}" then "jump SELF break" print "flag: Temp = \${T}, Press = \${P}" flag: Temp = 273.516246390276, Press = -0.234870706191988 next a jump SELF 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -15362.814 -15362.814 -15505.239 -15505.239 275.53093 275.53093 59485.425 59485.425 149.57869 149.57869 59000 -15362.014 -15362.014 -15503.149 -15503.149 273.03598 273.03598 59473.692 59473.692 694.76993 694.76993 Loop time of 225.436 on 1 procs for 1000 steps with 4000 atoms Performance: 0.383 ns/day, 62.621 hours/ns, 4.436 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 224.32 | 224.32 | 224.32 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16924 | 0.16924 | 0.16924 | 0.0 | 0.08 Output | 0.00023234 | 0.00023234 | 0.00023234 | 0.0 | 0.00 Modify | 0.83953 | 0.83953 | 0.83953 | 0.0 | 0.37 Other | | 0.1068 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312040.0 ave 312040 max 312040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312040 Ave neighs/atom = 78.010000 Neighbor list builds = 0 Dangerous builds = 0 if "\${V_metal}>\${V0_metal_times1000}" then "jump SELF unstable" if "\${T}>\${T_low} && \${T}<\${T_up} && \${P}>\${P_low} && \${P}<\${P_up}" then "jump SELF break" print "flag: Temp = \${T}, Press = \${P}" flag: Temp = 273.474172961118, Press = -1.48030489980692 next a jump SELF 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -15362.014 -15362.014 -15503.149 -15503.149 273.03598 273.03598 59473.692 59473.692 694.76993 694.76993 60000 -15364.596 -15364.596 -15505.815 -15505.815 273.19817 273.19817 59432.651 59432.651 1700.4972 1700.4972 Loop time of 201.178 on 1 procs for 1000 steps with 4000 atoms Performance: 0.429 ns/day, 55.883 hours/ns, 4.971 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 200.21 | 200.21 | 200.21 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15077 | 0.15077 | 0.15077 | 0.0 | 0.07 Output | 0.00017957 | 0.00017957 | 0.00017957 | 0.0 | 0.00 Modify | 0.71535 | 0.71535 | 0.71535 | 0.0 | 0.36 Other | | 0.09868 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312020.0 ave 312020 max 312020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312020 Ave neighs/atom = 78.005000 Neighbor list builds = 0 Dangerous builds = 0 if "\${V_metal}>\${V0_metal_times1000}" then "jump SELF unstable" if "\${T}>\${T_low} && \${T}<\${T_up} && \${P}>\${P_low} && \${P}<\${P_up}" then "jump SELF break" print "flag: Temp = \${T}, Press = \${P}" flag: Temp = 273.453286937044, Press = 0.0593853603387304 next a jump SELF 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -15364.596 -15364.596 -15505.815 -15505.815 273.19817 273.19817 59432.651 59432.651 1700.4972 1700.4972 61000 -15355.397 -15355.397 -15500.285 -15500.285 280.29445 280.29445 59616.958 59616.958 -3496.2162 -3496.2162 Loop time of 212.95 on 1 procs for 1000 steps with 4000 atoms Performance: 0.406 ns/day, 59.153 hours/ns, 4.696 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 211.92 | 211.92 | 211.92 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15704 | 0.15704 | 0.15704 | 0.0 | 0.07 Output | 0.00022824 | 0.00022824 | 0.00022824 | 0.0 | 0.00 Modify | 0.77308 | 0.77308 | 0.77308 | 0.0 | 0.36 Other | | 0.1024 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312044.0 ave 312044 max 312044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312044 Ave neighs/atom = 78.011000 Neighbor list builds = 0 Dangerous builds = 0 if "\${V_metal}>\${V0_metal_times1000}" then "jump SELF unstable" if "\${T}>\${T_low} && \${T}<\${T_up} && \${P}>\${P_low} && \${P}<\${P_up}" then "jump SELF break" print "flag: Temp = \${T}, Press = \${P}" flag: Temp = 273.468846959284, Press = -0.696661289567254 next a jump SELF 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -15355.397 -15355.397 -15500.285 -15500.285 280.29445 280.29445 59616.958 59616.958 -3496.2162 -3496.2162 62000 -15363.372 -15363.372 -15505.717 -15505.717 275.37744 275.37744 59468.562 59468.562 658.54819 658.54819 Loop time of 192.212 on 1 procs for 1000 steps with 4000 atoms Performance: 0.450 ns/day, 53.392 hours/ns, 5.203 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 191.3 | 191.3 | 191.3 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14865 | 0.14865 | 0.14865 | 0.0 | 0.08 Output | 0.00022396 | 0.00022396 | 0.00022396 | 0.0 | 0.00 Modify | 0.67132 | 0.67132 | 0.67132 | 0.0 | 0.35 Other | | 0.09332 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312008.0 ave 312008 max 312008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312008 Ave neighs/atom = 78.002000 Neighbor list builds = 0 Dangerous builds = 0 if "\${V_metal}>\${V0_metal_times1000}" then "jump SELF unstable" if "\${T}>\${T_low} && \${T}<\${T_up} && \${P}>\${P_low} && \${P}<\${P_up}" then "jump SELF break" print "flag: Temp = \${T}, Press = \${P}" flag: Temp = 273.479007547006, Press = -0.423119846799613 next a jump SELF 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -15363.372 -15363.372 -15505.717 -15505.717 275.37744 275.37744 59468.562 59468.562 658.54819 658.54819 63000 -15361.139 -15361.139 -15501.696 -15501.696 271.91693 271.91693 59536.688 59536.688 -1185.2322 -1185.2322 Loop time of 203.559 on 1 procs for 1000 steps with 4000 atoms Performance: 0.424 ns/day, 56.544 hours/ns, 4.913 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 202.58 | 202.58 | 202.58 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15351 | 0.15351 | 0.15351 | 0.0 | 0.08 Output | 0.00021594 | 0.00021594 | 0.00021594 | 0.0 | 0.00 Modify | 0.724 | 0.724 | 0.724 | 0.0 | 0.36 Other | | 0.09747 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312038.0 ave 312038 max 312038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312038 Ave neighs/atom = 78.009500 Neighbor list builds = 0 Dangerous builds = 0 if "\${V_metal}>\${V0_metal_times1000}" then "jump SELF unstable" if "\${T}>\${T_low} && \${T}<\${T_up} && \${P}>\${P_low} && \${P}<\${P_up}" then "jump SELF break" print "flag: Temp = \${T}, Press = \${P}" flag: Temp = 273.496125246751, Press = -0.535020011260016 next a jump SELF 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -15361.139 -15361.139 -15501.696 -15501.696 271.91693 271.91693 59536.688 59536.688 -1185.2322 -1185.2322 64000 -15362.717 -15362.717 -15504.236 -15504.236 273.77776 273.77776 59476.901 59476.901 440.66067 440.66067 Loop time of 214.507 on 1 procs for 1000 steps with 4000 atoms Performance: 0.403 ns/day, 59.585 hours/ns, 4.662 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 213.46 | 213.46 | 213.46 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15983 | 0.15983 | 0.15983 | 0.0 | 0.07 Output | 0.00017882 | 0.00017882 | 0.00017882 | 0.0 | 0.00 Modify | 0.78611 | 0.78611 | 0.78611 | 0.0 | 0.37 Other | | 0.1027 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312042.0 ave 312042 max 312042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312042 Ave neighs/atom = 78.010500 Neighbor list builds = 0 Dangerous builds = 0 if "\${V_metal}>\${V0_metal_times1000}" then "jump SELF unstable" if "\${T}>\${T_low} && \${T}<\${T_up} && \${P}>\${P_low} && \${P}<\${P_up}" then "jump SELF break" print "flag: Temp = \${T}, Press = \${P}" flag: Temp = 273.50921788167, Press = -0.990691289776784 next a jump SELF 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -15362.717 -15362.717 -15504.236 -15504.236 273.77776 273.77776 59476.901 59476.901 440.66067 440.66067 65000 -15363.411 -15363.411 -15506.241 -15506.241 276.31574 276.31574 59510.51 59510.51 -830.55106 -830.55106 Loop time of 226.285 on 1 procs for 1000 steps with 4000 atoms Performance: 0.382 ns/day, 62.857 hours/ns, 4.419 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 225.17 | 225.17 | 225.17 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16805 | 0.16805 | 0.16805 | 0.0 | 0.07 Output | 0.00023491 | 0.00023491 | 0.00023491 | 0.0 | 0.00 Modify | 0.83964 | 0.83964 | 0.83964 | 0.0 | 0.37 Other | | 0.1061 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312020.0 ave 312020 max 312020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312020 Ave neighs/atom = 78.005000 Neighbor list builds = 0 Dangerous builds = 0 if "\${V_metal}>\${V0_metal_times1000}" then "jump SELF unstable" if "\${T}>\${T_low} && \${T}<\${T_up} && \${P}>\${P_low} && \${P}<\${P_up}" then "jump SELF break" print "flag: Temp = \${T}, Press = \${P}" flag: Temp = 273.528402543923, Press = 0.0920012628392402 next a jump SELF 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -15363.411 -15363.411 -15506.241 -15506.241 276.31574 276.31574 59510.51 59510.51 -830.55106 -830.55106 66000 -15360.855 -15360.855 -15504.351 -15504.351 277.6022 277.6022 59470.33 59470.33 612.56707 612.56707 Loop time of 195.261 on 1 procs for 1000 steps with 4000 atoms Performance: 0.442 ns/day, 54.239 hours/ns, 5.121 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 194.33 | 194.33 | 194.33 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14474 | 0.14474 | 0.14474 | 0.0 | 0.07 Output | 0.00017886 | 0.00017886 | 0.00017886 | 0.0 | 0.00 Modify | 0.68406 | 0.68406 | 0.68406 | 0.0 | 0.35 Other | | 0.09798 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312046.0 ave 312046 max 312046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312046 Ave neighs/atom = 78.011500 Neighbor list builds = 0 Dangerous builds = 0 if "\${V_metal}>\${V0_metal_times1000}" then "jump SELF unstable" if "\${T}>\${T_low} && \${T}<\${T_up} && \${P}>\${P_low} && \${P}<\${P_up}" then "jump SELF break" print "flag: Temp = \${T}, Press = \${P}" flag: Temp = 273.517818198343, Press = -0.813746052435084 next a jump SELF 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -15360.855 -15360.855 -15504.351 -15504.351 277.6022 277.6022 59470.33 59470.33 612.56707 612.56707 67000 -15367.38 -15367.38 -15505.808 -15505.808 267.79808 267.79808 59460.544 59460.544 603.34922 603.34922 Loop time of 192.242 on 1 procs for 1000 steps with 4000 atoms Performance: 0.449 ns/day, 53.401 hours/ns, 5.202 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 191.33 | 191.33 | 191.33 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14451 | 0.14451 | 0.14451 | 0.0 | 0.08 Output | 0.00047605 | 0.00047605 | 0.00047605 | 0.0 | 0.00 Modify | 0.66994 | 0.66994 | 0.66994 | 0.0 | 0.35 Other | | 0.09604 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312024.0 ave 312024 max 312024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312024 Ave neighs/atom = 78.006000 Neighbor list builds = 0 Dangerous builds = 0 if "\${V_metal}>\${V0_metal_times1000}" then "jump SELF unstable" if "\${T}>\${T_low} && \${T}<\${T_up} && \${P}>\${P_low} && \${P}<\${P_up}" then "jump SELF break" print "flag: Temp = \${T}, Press = \${P}" flag: Temp = 273.493792455044, Press = -0.201673728252146 next a jump SELF 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -15367.38 -15367.38 -15505.808 -15505.808 267.79808 267.79808 59460.544 59460.544 603.34922 603.34922 68000 -15360.861 -15360.861 -15504.284 -15504.284 277.46164 277.46164 59521.903 59521.903 -927.23104 -927.23104 Loop time of 213.198 on 1 procs for 1000 steps with 4000 atoms Performance: 0.405 ns/day, 59.222 hours/ns, 4.690 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 212.16 | 212.16 | 212.16 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16042 | 0.16042 | 0.16042 | 0.0 | 0.08 Output | 0.00022392 | 0.00022392 | 0.00022392 | 0.0 | 0.00 Modify | 0.77654 | 0.77654 | 0.77654 | 0.0 | 0.36 Other | | 0.1009 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312038.0 ave 312038 max 312038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312038 Ave neighs/atom = 78.009500 Neighbor list builds = 0 Dangerous builds = 0 if "\${V_metal}>\${V0_metal_times1000}" then "jump SELF unstable" if "\${T}>\${T_low} && \${T}<\${T_up} && \${P}>\${P_low} && \${P}<\${P_up}" then "jump SELF break" print "flag: Temp = \${T}, Press = \${P}" flag: Temp = 273.483487420472, Press = -1.10704900165644 next a jump SELF 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -15360.861 -15360.861 -15504.284 -15504.284 277.46164 277.46164 59521.903 59521.903 -927.23104 -927.23104 69000 -15361.007 -15361.007 -15502.619 -15502.619 273.95754 273.95754 59497.899 59497.899 -83.850875 -83.850875 Loop time of 221.388 on 1 procs for 1000 steps with 4000 atoms Performance: 0.390 ns/day, 61.497 hours/ns, 4.517 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 220.29 | 220.29 | 220.29 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16545 | 0.16545 | 0.16545 | 0.0 | 0.07 Output | 0.0002248 | 0.0002248 | 0.0002248 | 0.0 | 0.00 Modify | 0.82945 | 0.82945 | 0.82945 | 0.0 | 0.37 Other | | 0.1039 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312030.0 ave 312030 max 312030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312030 Ave neighs/atom = 78.007500 Neighbor list builds = 0 Dangerous builds = 0 if "\${V_metal}>\${V0_metal_times1000}" then "jump SELF unstable" if "\${T}>\${T_low} && \${T}<\${T_up} && \${P}>\${P_low} && \${P}<\${P_up}" then "jump SELF break" print "flag: Temp = \${T}, Press = \${P}" flag: Temp = 273.461417836481, Press = -0.0504271879435634 next a jump SELF 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -15361.007 -15361.007 -15502.619 -15502.619 273.95754 273.95754 59497.899 59497.899 -83.850875 -83.850875 70000 -15365.47 -15365.47 -15505.123 -15505.123 270.16847 270.16847 59464.487 59464.487 779.12146 779.12146 Loop time of 203.34 on 1 procs for 1000 steps with 4000 atoms Performance: 0.425 ns/day, 56.483 hours/ns, 4.918 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 202.35 | 202.35 | 202.35 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15078 | 0.15078 | 0.15078 | 0.0 | 0.07 Output | 0.00018083 | 0.00018083 | 0.00018083 | 0.0 | 0.00 Modify | 0.7356 | 0.7356 | 0.7356 | 0.0 | 0.36 Other | | 0.1005 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312036.0 ave 312036 max 312036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312036 Ave neighs/atom = 78.009000 Neighbor list builds = 0 Dangerous builds = 0 if "\${V_metal}>\${V0_metal_times1000}" then "jump SELF unstable" if "\${T}>\${T_low} && \${T}<\${T_up} && \${P}>\${P_low} && \${P}<\${P_up}" then "jump SELF break" print "flag: Temp = \${T}, Press = \${P}" flag: Temp = 273.433447807363, Press = -1.16379660939384 next a jump SELF 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -15365.47 -15365.47 -15505.123 -15505.123 270.16847 270.16847 59464.487 59464.487 779.12146 779.12146 71000 -15363.068 -15363.068 -15502.111 -15502.111 268.98908 268.98908 59498.605 59498.605 74.876941 74.876941 Loop time of 213.402 on 1 procs for 1000 steps with 4000 atoms Performance: 0.405 ns/day, 59.278 hours/ns, 4.686 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 212.35 | 212.35 | 212.35 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15936 | 0.15936 | 0.15936 | 0.0 | 0.07 Output | 0.00017666 | 0.00017666 | 0.00017666 | 0.0 | 0.00 Modify | 0.78587 | 0.78587 | 0.78587 | 0.0 | 0.37 Other | | 0.1016 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312046.0 ave 312046 max 312046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312046 Ave neighs/atom = 78.011500 Neighbor list builds = 0 Dangerous builds = 0 if "\${V_metal}>\${V0_metal_times1000}" then "jump SELF unstable" if "\${T}>\${T_low} && \${T}<\${T_up} && \${P}>\${P_low} && \${P}<\${P_up}" then "jump SELF break" print "flag: Temp = \${T}, Press = \${P}" flag: Temp = 273.448058473702, Press = 0.117775178995246 next a jump SELF 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -15363.068 -15363.068 -15502.111 -15502.111 268.98908 268.98908 59498.605 59498.605 74.876941 74.876941 72000 -15361.3 -15361.3 -15500.64 -15500.64 269.56199 269.56199 59492.42 59492.42 420.30093 420.30093 Loop time of 204.157 on 1 procs for 1000 steps with 4000 atoms Performance: 0.423 ns/day, 56.710 hours/ns, 4.898 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 203.18 | 203.18 | 203.18 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15182 | 0.15182 | 0.15182 | 0.0 | 0.07 Output | 0.00017991 | 0.00017991 | 0.00017991 | 0.0 | 0.00 Modify | 0.72798 | 0.72798 | 0.72798 | 0.0 | 0.36 Other | | 0.1005 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312050.0 ave 312050 max 312050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312050 Ave neighs/atom = 78.012500 Neighbor list builds = 0 Dangerous builds = 0 if "\${V_metal}>\${V0_metal_times1000}" then "jump SELF unstable" if "\${T}>\${T_low} && \${T}<\${T_up} && \${P}>\${P_low} && \${P}<\${P_up}" then "jump SELF break" print "flag: Temp = \${T}, Press = \${P}" flag: Temp = 273.448768395195, Press = -0.460233419602649 next a jump SELF 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -15361.3 -15361.3 -15500.64 -15500.64 269.56199 269.56199 59492.42 59492.42 420.30093 420.30093 73000 -15365.304 -15365.304 -15505.524 -15505.524 271.26368 271.26368 59502.957 59502.957 -484.58561 -484.58561 Loop time of 191.05 on 1 procs for 1000 steps with 4000 atoms Performance: 0.452 ns/day, 53.069 hours/ns, 5.234 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 190.15 | 190.15 | 190.15 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14159 | 0.14159 | 0.14159 | 0.0 | 0.07 Output | 0.00022997 | 0.00022997 | 0.00022997 | 0.0 | 0.00 Modify | 0.66532 | 0.66532 | 0.66532 | 0.0 | 0.35 Other | | 0.09743 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312074.0 ave 312074 max 312074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312074 Ave neighs/atom = 78.018500 Neighbor list builds = 0 Dangerous builds = 0 if "\${V_metal}>\${V0_metal_times1000}" then "jump SELF unstable" if "\${T}>\${T_low} && \${T}<\${T_up} && \${P}>\${P_low} && \${P}<\${P_up}" then "jump SELF break" print "flag: Temp = \${T}, Press = \${P}" flag: Temp = 273.437359257603, Press = -0.490535045535535 next a jump SELF 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -15365.304 -15365.304 -15505.524 -15505.524 271.26368 271.26368 59502.957 59502.957 -484.58561 -484.58561 74000 -15359.215 -15359.215 -15502.378 -15502.378 276.95998 276.95998 59459.845 59459.845 1262.1113 1262.1113 Loop time of 190.701 on 1 procs for 1000 steps with 4000 atoms Performance: 0.453 ns/day, 52.972 hours/ns, 5.244 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 189.8 | 189.8 | 189.8 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14134 | 0.14134 | 0.14134 | 0.0 | 0.07 Output | 0.00017972 | 0.00017972 | 0.00017972 | 0.0 | 0.00 Modify | 0.66581 | 0.66581 | 0.66581 | 0.0 | 0.35 Other | | 0.09703 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312024.0 ave 312024 max 312024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312024 Ave neighs/atom = 78.006000 Neighbor list builds = 0 Dangerous builds = 0 if "\${V_metal}>\${V0_metal_times1000}" then "jump SELF unstable" if "\${T}>\${T_low} && \${T}<\${T_up} && \${P}>\${P_low} && \${P}<\${P_up}" then "jump SELF break" print "flag: Temp = \${T}, Press = \${P}" flag: Temp = 273.418998029299, Press = -0.154011361518341 next a jump SELF 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -15359.215 -15359.215 -15502.378 -15502.378 276.95998 276.95998 59459.845 59459.845 1262.1113 1262.1113 75000 -15364.521 -15364.521 -15500.218 -15500.218 262.51634 262.51634 59584.746 59584.746 -2602.5159 -2602.5159 Loop time of 190.765 on 1 procs for 1000 steps with 4000 atoms Performance: 0.453 ns/day, 52.990 hours/ns, 5.242 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 189.87 | 189.87 | 189.87 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14177 | 0.14177 | 0.14177 | 0.0 | 0.07 Output | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.00 Modify | 0.66091 | 0.66091 | 0.66091 | 0.0 | 0.35 Other | | 0.09672 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312056.0 ave 312056 max 312056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312056 Ave neighs/atom = 78.014000 Neighbor list builds = 0 Dangerous builds = 0 if "\${V_metal}>\${V0_metal_times1000}" then "jump SELF unstable" if "\${T}>\${T_low} && \${T}<\${T_up} && \${P}>\${P_low} && \${P}<\${P_up}" then "jump SELF break" print "flag: Temp = \${T}, Press = \${P}" flag: Temp = 273.423464973888, Press = -0.328787548135555 next a jump SELF 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -15364.521 -15364.521 -15500.218 -15500.218 262.51634 262.51634 59584.746 59584.746 -2602.5159 -2602.5159 76000 -15360.421 -15360.421 -15503.724 -15503.724 277.22952 277.22952 59482.162 59482.162 477.5257 477.5257 Loop time of 205.55 on 1 procs for 1000 steps with 4000 atoms Performance: 0.420 ns/day, 57.097 hours/ns, 4.865 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 204.56 | 204.56 | 204.56 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15491 | 0.15491 | 0.15491 | 0.0 | 0.08 Output | 0.0001796 | 0.0001796 | 0.0001796 | 0.0 | 0.00 Modify | 0.73383 | 0.73383 | 0.73383 | 0.0 | 0.36 Other | | 0.09757 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312048.0 ave 312048 max 312048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312048 Ave neighs/atom = 78.012000 Neighbor list builds = 0 Dangerous builds = 0 if "\${V_metal}>\${V0_metal_times1000}" then "jump SELF unstable" if "\${T}>\${T_low} && \${T}<\${T_up} && \${P}>\${P_low} && \${P}<\${P_up}" then "jump SELF break" print "flag: Temp = \${T}, Press = \${P}" flag: Temp = 273.412662436961, Press = -1.07151914468577 next a jump SELF 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -15360.421 -15360.421 -15503.724 -15503.724 277.22952 277.22952 59482.162 59482.162 477.5257 477.5257 77000 -15365.86 -15365.86 -15505.627 -15505.627 270.3876 270.3876 59483.369 59483.369 122.5126 122.5126 Loop time of 224.175 on 1 procs for 1000 steps with 4000 atoms Performance: 0.385 ns/day, 62.271 hours/ns, 4.461 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 223.07 | 223.07 | 223.07 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16624 | 0.16624 | 0.16624 | 0.0 | 0.07 Output | 0.00018097 | 0.00018097 | 0.00018097 | 0.0 | 0.00 Modify | 0.82996 | 0.82996 | 0.82996 | 0.0 | 0.37 Other | | 0.1064 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312054.0 ave 312054 max 312054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312054 Ave neighs/atom = 78.013500 Neighbor list builds = 0 Dangerous builds = 0 if "\${V_metal}>\${V0_metal_times1000}" then "jump SELF unstable" if "\${T}>\${T_low} && \${T}<\${T_up} && \${P}>\${P_low} && \${P}<\${P_up}" then "jump SELF break" print "flag: Temp = \${T}, Press = \${P}" flag: Temp = 273.397129434286, Press = -0.166111967372062 next a jump SELF 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -15365.86 -15365.86 -15505.627 -15505.627 270.3876 270.3876 59483.369 59483.369 122.5126 122.5126 78000 -15362.046 -15362.046 -15503.022 -15503.022 272.72893 272.72893 59535.296 59535.296 -1246.1658 -1246.1658 Loop time of 216.033 on 1 procs for 1000 steps with 4000 atoms Performance: 0.400 ns/day, 60.009 hours/ns, 4.629 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 214.98 | 214.98 | 214.98 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16029 | 0.16029 | 0.16029 | 0.0 | 0.07 Output | 0.00023799 | 0.00023799 | 0.00023799 | 0.0 | 0.00 Modify | 0.79126 | 0.79126 | 0.79126 | 0.0 | 0.37 Other | | 0.1033 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312040.0 ave 312040 max 312040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312040 Ave neighs/atom = 78.010000 Neighbor list builds = 0 Dangerous builds = 0 if "\${V_metal}>\${V0_metal_times1000}" then "jump SELF unstable" if "\${T}>\${T_low} && \${T}<\${T_up} && \${P}>\${P_low} && \${P}<\${P_up}" then "jump SELF break" print "flag: Temp = \${T}, Press = \${P}" flag: Temp = 273.392644389216, Press = -0.765763037435004 next a jump SELF 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -15362.046 -15362.046 -15503.022 -15503.022 272.72893 272.72893 59535.296 59535.296 -1246.1658 -1246.1658 79000 -15359.737 -15359.737 -15501.319 -15501.319 273.89892 273.89892 59431.275 59431.275 2312.6473 2312.6473 Loop time of 223.816 on 1 procs for 1000 steps with 4000 atoms Performance: 0.386 ns/day, 62.171 hours/ns, 4.468 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 222.72 | 222.72 | 222.72 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16347 | 0.16347 | 0.16347 | 0.0 | 0.07 Output | 0.00022506 | 0.00022506 | 0.00022506 | 0.0 | 0.00 Modify | 0.82462 | 0.82462 | 0.82462 | 0.0 | 0.37 Other | | 0.1047 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312038.0 ave 312038 max 312038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312038 Ave neighs/atom = 78.009500 Neighbor list builds = 0 Dangerous builds = 0 if "\${V_metal}>\${V0_metal_times1000}" then "jump SELF unstable" if "\${T}>\${T_low} && \${T}<\${T_up} && \${P}>\${P_low} && \${P}<\${P_up}" then "jump SELF break" print "flag: Temp = \${T}, Press = \${P}" flag: Temp = 273.372542479189, Press = -0.102779573753703 next a jump SELF 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -15359.737 -15359.737 -15501.319 -15501.319 273.89892 273.89892 59431.275 59431.275 2312.6473 2312.6473 80000 -15366.41 -15366.41 -15503.689 -15503.689 265.57387 265.57387 59511.907 59511.907 -703.5708 -703.5708 Loop time of 201.489 on 1 procs for 1000 steps with 4000 atoms Performance: 0.429 ns/day, 55.969 hours/ns, 4.963 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 200.53 | 200.53 | 200.53 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14984 | 0.14984 | 0.14984 | 0.0 | 0.07 Output | 0.00018288 | 0.00018288 | 0.00018288 | 0.0 | 0.00 Modify | 0.7096 | 0.7096 | 0.7096 | 0.0 | 0.35 Other | | 0.09842 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312050.0 ave 312050 max 312050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312050 Ave neighs/atom = 78.012500 Neighbor list builds = 0 Dangerous builds = 0 if "\${V_metal}>\${V0_metal_times1000}" then "jump SELF unstable" if "\${T}>\${T_low} && \${T}<\${T_up} && \${P}>\${P_low} && \${P}<\${P_up}" then "jump SELF break" print "flag: Temp = \${T}, Press = \${P}" flag: Temp = 273.368968682466, Press = -0.205632822495227 next a jump SELF 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -15366.41 -15366.41 -15503.689 -15503.689 265.57387 265.57387 59511.907 59511.907 -703.5708 -703.5708 81000 -15361.086 -15361.086 -15502.108 -15502.108 272.81791 272.81791 59513.79 59513.79 -402.40374 -402.40374 Loop time of 221.154 on 1 procs for 1000 steps with 4000 atoms Performance: 0.391 ns/day, 61.432 hours/ns, 4.522 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 220.06 | 220.06 | 220.06 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16537 | 0.16537 | 0.16537 | 0.0 | 0.07 Output | 0.00017701 | 0.00017701 | 0.00017701 | 0.0 | 0.00 Modify | 0.82383 | 0.82383 | 0.82383 | 0.0 | 0.37 Other | | 0.1044 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312046.0 ave 312046 max 312046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312046 Ave neighs/atom = 78.011500 Neighbor list builds = 0 Dangerous builds = 0 if "\${V_metal}>\${V0_metal_times1000}" then "jump SELF unstable" if "\${T}>\${T_low} && \${T}<\${T_up} && \${P}>\${P_low} && \${P}<\${P_up}" then "jump SELF break" print "flag: Temp = \${T}, Press = \${P}" flag: Temp = 273.349554615974, Press = -0.614389356067615 next a jump SELF 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -15361.086 -15361.086 -15502.108 -15502.108 272.81791 272.81791 59513.79 59513.79 -402.40374 -402.40374 82000 -15359.778 -15359.778 -15500.75 -15500.75 272.72155 272.72155 59464.749 59464.749 1344.2452 1344.2452 Loop time of 205.312 on 1 procs for 1000 steps with 4000 atoms Performance: 0.421 ns/day, 57.031 hours/ns, 4.871 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 204.32 | 204.32 | 204.32 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15241 | 0.15241 | 0.15241 | 0.0 | 0.07 Output | 0.00018174 | 0.00018174 | 0.00018174 | 0.0 | 0.00 Modify | 0.74179 | 0.74179 | 0.74179 | 0.0 | 0.36 Other | | 0.09888 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312030.0 ave 312030 max 312030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312030 Ave neighs/atom = 78.007500 Neighbor list builds = 0 Dangerous builds = 0 if "\${V_metal}>\${V0_metal_times1000}" then "jump SELF unstable" if "\${T}>\${T_low} && \${T}<\${T_up} && \${P}>\${P_low} && \${P}<\${P_up}" then "jump SELF break" print "flag: Temp = \${T}, Press = \${P}" flag: Temp = 273.32986313096, Press = -0.643569167537684 next a jump SELF 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -15359.778 -15359.778 -15500.75 -15500.75 272.72155 272.72155 59464.749 59464.749 1344.2452 1344.2452 83000 -15363.274 -15363.274 -15506.248 -15506.248 276.59337 276.59337 59455.32 59455.32 973.22882 973.22882 Loop time of 199.335 on 1 procs for 1000 steps with 4000 atoms Performance: 0.433 ns/day, 55.371 hours/ns, 5.017 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 198.38 | 198.38 | 198.38 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15167 | 0.15167 | 0.15167 | 0.0 | 0.08 Output | 0.0002892 | 0.0002892 | 0.0002892 | 0.0 | 0.00 Modify | 0.70782 | 0.70782 | 0.70782 | 0.0 | 0.36 Other | | 0.09641 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312058.0 ave 312058 max 312058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312058 Ave neighs/atom = 78.014500 Neighbor list builds = 0 Dangerous builds = 0 if "\${V_metal}>\${V0_metal_times1000}" then "jump SELF unstable" if "\${T}>\${T_low} && \${T}<\${T_up} && \${P}>\${P_low} && \${P}<\${P_up}" then "jump SELF break" print "flag: Temp = \${T}, Press = \${P}" flag: Temp = 273.329426221877, Press = -0.507117803551745 next a jump SELF 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -15363.274 -15363.274 -15506.248 -15506.248 276.59337 276.59337 59455.32 59455.32 973.22882 973.22882 84000 -15361.896 -15361.896 -15504.045 -15504.045 274.997 274.997 59562.828 59562.828 -2196.5223 -2196.5223 Loop time of 225.236 on 1 procs for 1000 steps with 4000 atoms Performance: 0.384 ns/day, 62.566 hours/ns, 4.440 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 224.13 | 224.13 | 224.13 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16718 | 0.16718 | 0.16718 | 0.0 | 0.07 Output | 0.00017933 | 0.00017933 | 0.00017933 | 0.0 | 0.00 Modify | 0.83632 | 0.83632 | 0.83632 | 0.0 | 0.37 Other | | 0.1058 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312026.0 ave 312026 max 312026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312026 Ave neighs/atom = 78.006500 Neighbor list builds = 0 Dangerous builds = 0 if "\${V_metal}>\${V0_metal_times1000}" then "jump SELF unstable" if "\${T}>\${T_low} && \${T}<\${T_up} && \${P}>\${P_low} && \${P}<\${P_up}" then "jump SELF break" print "flag: Temp = \${T}, Press = \${P}" flag: Temp = 273.344671354359, Press = -0.528723960401126 next a jump SELF 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -15361.896 -15361.896 -15504.045 -15504.045 274.997 274.997 59562.828 59562.828 -2196.5223 -2196.5223 85000 -15370.147 -15370.147 -15505.875 -15505.875 262.57543 262.57543 59442.891 59442.891 1280.5606 1280.5606 Loop time of 204.656 on 1 procs for 1000 steps with 4000 atoms Performance: 0.422 ns/day, 56.849 hours/ns, 4.886 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 203.67 | 203.67 | 203.67 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15116 | 0.15116 | 0.15116 | 0.0 | 0.07 Output | 0.00018528 | 0.00018528 | 0.00018528 | 0.0 | 0.00 Modify | 0.73052 | 0.73052 | 0.73052 | 0.0 | 0.36 Other | | 0.1004 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312032.0 ave 312032 max 312032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312032 Ave neighs/atom = 78.008000 Neighbor list builds = 0 Dangerous builds = 0 if "\${V_metal}>\${V0_metal_times1000}" then "jump SELF unstable" if "\${T}>\${T_low} && \${T}<\${T_up} && \${P}>\${P_low} && \${P}<\${P_up}" then "jump SELF break" print "flag: Temp = \${T}, Press = \${P}" flag: Temp = 273.322488043658, Press = -0.369659499902644 next a jump SELF 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -15370.147 -15370.147 -15505.875 -15505.875 262.57543 262.57543 59442.891 59442.891 1280.5606 1280.5606 86000 -15361.927 -15361.927 -15504.698 -15504.698 276.20042 276.20042 59514.889 59514.889 -740.90537 -740.90537 Loop time of 193.107 on 1 procs for 1000 steps with 4000 atoms Performance: 0.447 ns/day, 53.641 hours/ns, 5.178 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 192.19 | 192.19 | 192.19 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14704 | 0.14704 | 0.14704 | 0.0 | 0.08 Output | 0.0002236 | 0.0002236 | 0.0002236 | 0.0 | 0.00 Modify | 0.67302 | 0.67302 | 0.67302 | 0.0 | 0.35 Other | | 0.0946 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312040.0 ave 312040 max 312040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312040 Ave neighs/atom = 78.010000 Neighbor list builds = 0 Dangerous builds = 0 if "\${V_metal}>\${V0_metal_times1000}" then "jump SELF unstable" if "\${T}>\${T_low} && \${T}<\${T_up} && \${P}>\${P_low} && \${P}<\${P_up}" then "jump SELF break" print "flag: Temp = \${T}, Press = \${P}" flag: Temp = 273.317914698938, Press = -0.428518313066938 next a jump SELF 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -15361.927 -15361.927 -15504.698 -15504.698 276.20042 276.20042 59514.889 59514.889 -740.90537 -740.90537 87000 -15358.701 -15358.701 -15501.809 -15501.809 276.85326 276.85326 59460.107 59460.107 1321.7786 1321.7786 Loop time of 193.502 on 1 procs for 1000 steps with 4000 atoms Performance: 0.447 ns/day, 53.751 hours/ns, 5.168 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 192.59 | 192.59 | 192.59 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14384 | 0.14384 | 0.14384 | 0.0 | 0.07 Output | 0.00018134 | 0.00018134 | 0.00018134 | 0.0 | 0.00 Modify | 0.67327 | 0.67327 | 0.67327 | 0.0 | 0.35 Other | | 0.09665 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312034.0 ave 312034 max 312034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312034 Ave neighs/atom = 78.008500 Neighbor list builds = 0 Dangerous builds = 0 if "\${V_metal}>\${V0_metal_times1000}" then "jump SELF unstable" if "\${T}>\${T_low} && \${T}<\${T_up} && \${P}>\${P_low} && \${P}<\${P_up}" then "jump SELF break" print "flag: Temp = \${T}, Press = \${P}" flag: Temp = 273.319968994129, Press = -0.619352737110476 next a jump SELF 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -15358.701 -15358.701 -15501.809 -15501.809 276.85326 276.85326 59460.107 59460.107 1321.7786 1321.7786 88000 -15364.391 -15364.391 -15504.547 -15504.547 271.14216 271.14216 59516.095 59516.095 -858.96171 -858.96171 Loop time of 222.584 on 1 procs for 1000 steps with 4000 atoms Performance: 0.388 ns/day, 61.829 hours/ns, 4.493 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 221.49 | 221.49 | 221.49 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16347 | 0.16347 | 0.16347 | 0.0 | 0.07 Output | 0.00023836 | 0.00023836 | 0.00023836 | 0.0 | 0.00 Modify | 0.8243 | 0.8243 | 0.8243 | 0.0 | 0.37 Other | | 0.1057 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312044.0 ave 312044 max 312044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312044 Ave neighs/atom = 78.011000 Neighbor list builds = 0 Dangerous builds = 0 if "\${V_metal}>\${V0_metal_times1000}" then "jump SELF unstable" if "\${T}>\${T_low} && \${T}<\${T_up} && \${P}>\${P_low} && \${P}<\${P_up}" then "jump SELF break" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "\${myStep} < 2000000" then "print '\${V}' file output/vol_T273.15.out" else "print 'not_converged' file output/vol_T273.15.out" print '\${V}' file output/vol_T273.15.out 59495.2018191182 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0