# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.889087237417698*${_u_distance} variable latticeconst_converted equal 3.889087237417698*1 lattice fcc ${latticeconst_converted} lattice fcc 3.8890872374177 Lattice spacing in x,y,z = 3.8890872 3.8890872 3.8890872 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (38.890872 38.890872 38.890872) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.001 seconds variable mass_converted equal 106.42*${_u_mass} variable mass_converted equal 106.42*1 kim_interactions Pd #=== BEGIN kim_interactions ================================== pair_style kim MEAM_LAMMPS_KoLee_2013_VPdY__MO_046547823135_000 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 58822.4426779163 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 58822.4426779163/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 58822.4426779163/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 58822.4426779163/(1*1*${_u_distance}) variable V0_metal equal 58822.4426779163/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 58822.4426779163*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 58822.4426779163 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 273.15*${_u_temperature} variable temp_converted equal 273.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 273.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "273.15 - 0.2" variable T_up equal "273.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 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 58822.443 58822.443 2563.8912 2563.8912 1000 -15358.613 -15358.613 -15499.149 -15499.149 271.87599 271.87599 59526.62 59526.62 -630.52914 -630.52914 Loop time of 122.287 on 1 procs for 1000 steps with 4000 atoms Performance: 0.707 ns/day, 33.969 hours/ns, 8.177 timesteps/s 66.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 121.87 | 121.87 | 121.87 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081023 | 0.081023 | 0.081023 | 0.0 | 0.07 Output | 5.28e-05 | 5.28e-05 | 5.28e-05 | 0.0 | 0.00 Modify | 0.29224 | 0.29224 | 0.29224 | 0.0 | 0.24 Other | | 0.04086 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 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: 560000.0 ave 560000 max 560000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560000 Ave neighs/atom = 140.00000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -15358.613 -15358.613 -15499.149 -15499.149 271.87599 271.87599 59526.62 59526.62 -630.52914 -630.52914 2000 -15361.482 -15361.482 -15501.463 -15501.463 270.80155 270.80155 59455.883 59455.883 1331.0029 1331.0029 Loop time of 126.334 on 1 procs for 1000 steps with 4000 atoms Performance: 0.684 ns/day, 35.093 hours/ns, 7.916 timesteps/s 66.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 125.98 | 125.98 | 125.98 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10155 | 0.10155 | 0.10155 | 0.0 | 0.08 Output | 4.92e-05 | 4.92e-05 | 4.92e-05 | 0.0 | 0.00 Modify | 0.23508 | 0.23508 | 0.23508 | 0.0 | 0.19 Other | | 0.02007 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8193.00 ave 8193 max 8193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559510.0 ave 559510 max 559510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559510 Ave neighs/atom = 139.87750 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -15361.482 -15361.482 -15501.463 -15501.463 270.80155 270.80155 59455.883 59455.883 1331.0029 1331.0029 3000 -15365.649 -15365.649 -15503.333 -15503.333 266.35891 266.35891 59551.88 59551.88 -1897.531 -1897.531 Loop time of 123.653 on 1 procs for 1000 steps with 4000 atoms Performance: 0.699 ns/day, 34.348 hours/ns, 8.087 timesteps/s 67.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 123.31 | 123.31 | 123.31 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071375 | 0.071375 | 0.071375 | 0.0 | 0.06 Output | 3.98e-05 | 3.98e-05 | 3.98e-05 | 0.0 | 0.00 Modify | 0.24949 | 0.24949 | 0.24949 | 0.0 | 0.20 Other | | 0.02002 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8193.00 ave 8193 max 8193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559706.0 ave 559706 max 559706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559706 Ave neighs/atom = 139.92650 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -15365.649 -15365.649 -15503.333 -15503.333 266.35891 266.35891 59551.88 59551.88 -1897.531 -1897.531 4000 -15357.776 -15357.776 -15503.221 -15503.221 281.37341 281.37341 59529.217 59529.217 -916.95553 -916.95553 Loop time of 125.292 on 1 procs for 1000 steps with 4000 atoms Performance: 0.690 ns/day, 34.803 hours/ns, 7.981 timesteps/s 66.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 124.93 | 124.93 | 124.93 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074789 | 0.074789 | 0.074789 | 0.0 | 0.06 Output | 4.91e-05 | 4.91e-05 | 4.91e-05 | 0.0 | 0.00 Modify | 0.26679 | 0.26679 | 0.26679 | 0.0 | 0.21 Other | | 0.02043 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8182.00 ave 8182 max 8182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559592.0 ave 559592 max 559592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559592 Ave neighs/atom = 139.89800 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -15357.776 -15357.776 -15503.221 -15503.221 281.37341 281.37341 59529.217 59529.217 -916.95553 -916.95553 5000 -15364.683 -15364.683 -15508.087 -15508.087 277.42615 277.42615 59445.262 59445.262 1031.6985 1031.6985 Loop time of 125.663 on 1 procs for 1000 steps with 4000 atoms Performance: 0.688 ns/day, 34.906 hours/ns, 7.958 timesteps/s 66.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 125.24 | 125.24 | 125.24 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11183 | 0.11183 | 0.11183 | 0.0 | 0.09 Output | 4.04e-05 | 4.04e-05 | 4.04e-05 | 0.0 | 0.00 Modify | 0.25145 | 0.25145 | 0.25145 | 0.0 | 0.20 Other | | 0.06035 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8192.00 ave 8192 max 8192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559692.0 ave 559692 max 559692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559692 Ave neighs/atom = 139.92300 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 267.730876587778, Press = -979.114742188958 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -15364.683 -15364.683 -15508.087 -15508.087 277.42615 277.42615 59445.262 59445.262 1031.6985 1031.6985 6000 -15360.94 -15360.94 -15502.954 -15502.954 274.73738 274.73738 59480.341 59480.341 518.01414 518.01414 Loop time of 122.074 on 1 procs for 1000 steps with 4000 atoms Performance: 0.708 ns/day, 33.909 hours/ns, 8.192 timesteps/s 68.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 121.7 | 121.7 | 121.7 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071419 | 0.071419 | 0.071419 | 0.0 | 0.06 Output | 3.54e-05 | 3.54e-05 | 3.54e-05 | 0.0 | 0.00 Modify | 0.28603 | 0.28603 | 0.28603 | 0.0 | 0.23 Other | | 0.01987 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8188.00 ave 8188 max 8188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559734.0 ave 559734 max 559734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559734 Ave neighs/atom = 139.93350 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.121543298228, Press = -3.02373072364624 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -15360.94 -15360.94 -15502.954 -15502.954 274.73738 274.73738 59480.341 59480.341 518.01414 518.01414 7000 -15362.909 -15362.909 -15502.534 -15502.534 270.11489 270.11489 59468.89 59468.89 914.25894 914.25894 Loop time of 119.741 on 1 procs for 1000 steps with 4000 atoms Performance: 0.722 ns/day, 33.262 hours/ns, 8.351 timesteps/s 69.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 119.42 | 119.42 | 119.42 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071454 | 0.071454 | 0.071454 | 0.0 | 0.06 Output | 3.54e-05 | 3.54e-05 | 3.54e-05 | 0.0 | 0.00 Modify | 0.22659 | 0.22659 | 0.22659 | 0.0 | 0.19 Other | | 0.01987 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8184.00 ave 8184 max 8184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559640.0 ave 559640 max 559640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559640 Ave neighs/atom = 139.91000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.904852289453, Press = -14.2648791271903 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -15362.909 -15362.909 -15502.534 -15502.534 270.11489 270.11489 59468.89 59468.89 914.25894 914.25894 8000 -15367.213 -15367.213 -15505.773 -15505.773 268.05404 268.05404 59475.984 59475.984 227.46088 227.46088 Loop time of 126.956 on 1 procs for 1000 steps with 4000 atoms Performance: 0.681 ns/day, 35.266 hours/ns, 7.877 timesteps/s 65.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 126.57 | 126.57 | 126.57 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12145 | 0.12145 | 0.12145 | 0.0 | 0.10 Output | 3.61e-05 | 3.61e-05 | 3.61e-05 | 0.0 | 0.00 Modify | 0.24574 | 0.24574 | 0.24574 | 0.0 | 0.19 Other | | 0.01995 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8181.00 ave 8181 max 8181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559650.0 ave 559650 max 559650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559650 Ave neighs/atom = 139.91250 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.142676491169, Press = -15.9253651299148 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -15367.213 -15367.213 -15505.773 -15505.773 268.05404 268.05404 59475.984 59475.984 227.46088 227.46088 9000 -15360.098 -15360.098 -15501.293 -15501.293 273.15149 273.15149 59524.679 59524.679 -686.46309 -686.46309 Loop time of 120.603 on 1 procs for 1000 steps with 4000 atoms Performance: 0.716 ns/day, 33.501 hours/ns, 8.292 timesteps/s 69.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 120.31 | 120.31 | 120.31 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059418 | 0.059418 | 0.059418 | 0.0 | 0.05 Output | 3.7e-05 | 3.7e-05 | 3.7e-05 | 0.0 | 0.00 Modify | 0.19223 | 0.19223 | 0.19223 | 0.0 | 0.16 Other | | 0.04007 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8184.00 ave 8184 max 8184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559680.0 ave 559680 max 559680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559680 Ave neighs/atom = 139.92000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.83956569142, Press = -12.9231386931393 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -15360.098 -15360.098 -15501.293 -15501.293 273.15149 273.15149 59524.679 59524.679 -686.46309 -686.46309 10000 -15362.534 -15362.534 -15504.009 -15504.009 273.69262 273.69262 59476.618 59476.618 590.29818 590.29818 Loop time of 122.231 on 1 procs for 1000 steps with 4000 atoms Performance: 0.707 ns/day, 33.953 hours/ns, 8.181 timesteps/s 68.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 121.95 | 121.95 | 121.95 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051418 | 0.051418 | 0.051418 | 0.0 | 0.04 Output | 3.58e-05 | 3.58e-05 | 3.58e-05 | 0.0 | 0.00 Modify | 0.20888 | 0.20888 | 0.20888 | 0.0 | 0.17 Other | | 0.02191 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8178.00 ave 8178 max 8178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559552.0 ave 559552 max 559552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559552 Ave neighs/atom = 139.88800 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.357653481284, Press = -9.6109532922891 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -15362.534 -15362.534 -15504.009 -15504.009 273.69262 273.69262 59476.618 59476.618 590.29818 590.29818 11000 -15358.117 -15358.117 -15502.265 -15502.265 278.8643 278.8643 59538.164 59538.164 -1173.9331 -1173.9331 Loop time of 121.793 on 1 procs for 1000 steps with 4000 atoms Performance: 0.709 ns/day, 33.831 hours/ns, 8.211 timesteps/s 68.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 121.44 | 121.44 | 121.44 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087924 | 0.087924 | 0.087924 | 0.0 | 0.07 Output | 2.94e-05 | 2.94e-05 | 2.94e-05 | 0.0 | 0.00 Modify | 0.24613 | 0.24613 | 0.24613 | 0.0 | 0.20 Other | | 0.01985 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8193.00 ave 8193 max 8193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559648.0 ave 559648 max 559648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559648 Ave neighs/atom = 139.91200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.390456182825, Press = 1.01242432675577 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -15358.117 -15358.117 -15502.265 -15502.265 278.8643 278.8643 59538.164 59538.164 -1173.9331 -1173.9331 12000 -15363.051 -15363.051 -15504.778 -15504.778 274.1806 274.1806 59501.221 59501.221 -344.0004 -344.0004 Loop time of 124.926 on 1 procs for 1000 steps with 4000 atoms Performance: 0.692 ns/day, 34.702 hours/ns, 8.005 timesteps/s 67.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 124.62 | 124.62 | 124.62 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072546 | 0.072546 | 0.072546 | 0.0 | 0.06 Output | 3.58e-05 | 3.58e-05 | 3.58e-05 | 0.0 | 0.00 Modify | 0.21125 | 0.21125 | 0.21125 | 0.0 | 0.17 Other | | 0.02052 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8189.00 ave 8189 max 8189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559538.0 ave 559538 max 559538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559538 Ave neighs/atom = 139.88450 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.268966381396, Press = -9.11855499807903 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -15363.051 -15363.051 -15504.778 -15504.778 274.1806 274.1806 59501.221 59501.221 -344.0004 -344.0004 13000 -15362.616 -15362.616 -15502.456 -15502.456 270.53023 270.53023 59477.425 59477.425 645.11254 645.11254 Loop time of 115.345 on 1 procs for 1000 steps with 4000 atoms Performance: 0.749 ns/day, 32.040 hours/ns, 8.670 timesteps/s 72.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 115.05 | 115.05 | 115.05 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051577 | 0.051577 | 0.051577 | 0.0 | 0.04 Output | 3.61e-05 | 3.61e-05 | 3.61e-05 | 0.0 | 0.00 Modify | 0.22661 | 0.22661 | 0.22661 | 0.0 | 0.20 Other | | 0.01987 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8185.00 ave 8185 max 8185 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559650.0 ave 559650 max 559650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559650 Ave neighs/atom = 139.91250 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.259494441903, Press = -0.553747501198726 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -15362.616 -15362.616 -15502.456 -15502.456 270.53023 270.53023 59477.425 59477.425 645.11254 645.11254 14000 -15355.87 -15355.87 -15499.247 -15499.247 277.3722 277.3722 59529.719 59529.719 -556.48128 -556.48128 Loop time of 118.392 on 1 procs for 1000 steps with 4000 atoms Performance: 0.730 ns/day, 32.887 hours/ns, 8.446 timesteps/s 70.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 118.04 | 118.04 | 118.04 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081584 | 0.081584 | 0.081584 | 0.0 | 0.07 Output | 3.53e-05 | 3.53e-05 | 3.53e-05 | 0.0 | 0.00 Modify | 0.22693 | 0.22693 | 0.22693 | 0.0 | 0.19 Other | | 0.0399 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8189.00 ave 8189 max 8189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559654.0 ave 559654 max 559654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559654 Ave neighs/atom = 139.91350 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.239782693588, Press = -4.37167950015684 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -15355.87 -15355.87 -15499.247 -15499.247 277.3722 277.3722 59529.719 59529.719 -556.48128 -556.48128 15000 -15364.021 -15364.021 -15504.158 -15504.158 271.10485 271.10485 59494.11 59494.11 -93.511132 -93.511132 Loop time of 108.08 on 1 procs for 1000 steps with 4000 atoms Performance: 0.799 ns/day, 30.022 hours/ns, 9.252 timesteps/s 77.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.72 | 107.72 | 107.72 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091245 | 0.091245 | 0.091245 | 0.0 | 0.08 Output | 3.35e-05 | 3.35e-05 | 3.35e-05 | 0.0 | 0.00 Modify | 0.25161 | 0.25161 | 0.25161 | 0.0 | 0.23 Other | | 0.01983 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8184.00 ave 8184 max 8184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559560.0 ave 559560 max 559560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559560 Ave neighs/atom = 139.89000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.306462496606, Press = -2.18715916968538 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -15364.021 -15364.021 -15504.158 -15504.158 271.10485 271.10485 59494.11 59494.11 -93.511132 -93.511132 16000 -15359.712 -15359.712 -15501.082 -15501.082 273.49048 273.49048 59544.779 59544.779 -1229.1721 -1229.1721 Loop time of 107.588 on 1 procs for 1000 steps with 4000 atoms Performance: 0.803 ns/day, 29.886 hours/ns, 9.295 timesteps/s 77.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.23 | 107.23 | 107.23 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053252 | 0.053252 | 0.053252 | 0.0 | 0.05 Output | 3.61e-05 | 3.61e-05 | 3.61e-05 | 0.0 | 0.00 Modify | 0.2581 | 0.2581 | 0.2581 | 0.0 | 0.24 Other | | 0.04178 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8184.00 ave 8184 max 8184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559632.0 ave 559632 max 559632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559632 Ave neighs/atom = 139.90800 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.474520835867, Press = -4.38165982827167 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -15359.712 -15359.712 -15501.082 -15501.082 273.49048 273.49048 59544.779 59544.779 -1229.1721 -1229.1721 17000 -15364.339 -15364.339 -15504.697 -15504.697 271.53245 271.53245 59482.191 59482.191 255.02474 255.02474 Loop time of 103.872 on 1 procs for 1000 steps with 4000 atoms Performance: 0.832 ns/day, 28.853 hours/ns, 9.627 timesteps/s 80.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.57 | 103.57 | 103.57 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071466 | 0.071466 | 0.071466 | 0.0 | 0.07 Output | 3.61e-05 | 3.61e-05 | 3.61e-05 | 0.0 | 0.00 Modify | 0.20861 | 0.20861 | 0.20861 | 0.0 | 0.20 Other | | 0.0201 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8187.00 ave 8187 max 8187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559540.0 ave 559540 max 559540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559540 Ave neighs/atom = 139.88500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.416864723194, Press = -0.62704290941168 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -15364.339 -15364.339 -15504.697 -15504.697 271.53245 271.53245 59482.191 59482.191 255.02474 255.02474 18000 -15360.917 -15360.917 -15503.308 -15503.308 275.46502 275.46502 59534.464 59534.464 -1259.759 -1259.759 Loop time of 106.033 on 1 procs for 1000 steps with 4000 atoms Performance: 0.815 ns/day, 29.454 hours/ns, 9.431 timesteps/s 79.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 105.71 | 105.71 | 105.71 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051364 | 0.051364 | 0.051364 | 0.0 | 0.05 Output | 3.43e-05 | 3.43e-05 | 3.43e-05 | 0.0 | 0.00 Modify | 0.23153 | 0.23153 | 0.23153 | 0.0 | 0.22 Other | | 0.04016 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8193.00 ave 8193 max 8193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559650.0 ave 559650 max 559650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559650 Ave neighs/atom = 139.91250 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.45712014938, Press = -3.49781668667489 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -15360.917 -15360.917 -15503.308 -15503.308 275.46502 275.46502 59534.464 59534.464 -1259.759 -1259.759 19000 -15361.81 -15361.81 -15505.556 -15505.556 278.08783 278.08783 59438.204 59438.204 1668.4633 1668.4633 Loop time of 101.948 on 1 procs for 1000 steps with 4000 atoms Performance: 0.847 ns/day, 28.319 hours/ns, 9.809 timesteps/s 82.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 101.58 | 101.58 | 101.58 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051695 | 0.051695 | 0.051695 | 0.0 | 0.05 Output | 4.1e-05 | 4.1e-05 | 4.1e-05 | 0.0 | 0.00 Modify | 0.29331 | 0.29331 | 0.29331 | 0.0 | 0.29 Other | | 0.02015 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8194.00 ave 8194 max 8194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559536.0 ave 559536 max 559536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559536 Ave neighs/atom = 139.88400 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.424962345925, Press = -2.31244530188249 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -15361.81 -15361.81 -15505.556 -15505.556 278.08783 278.08783 59438.204 59438.204 1668.4633 1668.4633 20000 -15358.219 -15358.219 -15502.763 -15502.763 279.63092 279.63092 59536.013 59536.013 -1223.0802 -1223.0802 Loop time of 98.5445 on 1 procs for 1000 steps with 4000 atoms Performance: 0.877 ns/day, 27.373 hours/ns, 10.148 timesteps/s 84.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 98.269 | 98.269 | 98.269 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051712 | 0.051712 | 0.051712 | 0.0 | 0.05 Output | 3.62e-05 | 3.62e-05 | 3.62e-05 | 0.0 | 0.00 Modify | 0.20347 | 0.20347 | 0.20347 | 0.0 | 0.21 Other | | 0.01991 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8193.00 ave 8193 max 8193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559688.0 ave 559688 max 559688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559688 Ave neighs/atom = 139.92200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.542657505964, Press = -1.22562000170796 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -15358.219 -15358.219 -15502.763 -15502.763 279.63092 279.63092 59536.013 59536.013 -1223.0802 -1223.0802 21000 -15362.087 -15362.087 -15505.35 -15505.35 277.15129 277.15129 59515.307 59515.307 -784.92051 -784.92051 Loop time of 100.044 on 1 procs for 1000 steps with 4000 atoms Performance: 0.864 ns/day, 27.790 hours/ns, 9.996 timesteps/s 83.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.743 | 99.743 | 99.743 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071679 | 0.071679 | 0.071679 | 0.0 | 0.07 Output | 6.04e-05 | 6.04e-05 | 6.04e-05 | 0.0 | 0.00 Modify | 0.20972 | 0.20972 | 0.20972 | 0.0 | 0.21 Other | | 0.02015 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8189.00 ave 8189 max 8189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559568.0 ave 559568 max 559568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559568 Ave neighs/atom = 139.89200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.523900314077, Press = -5.70216196027392 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -15362.087 -15362.087 -15505.35 -15505.35 277.15129 277.15129 59515.307 59515.307 -784.92051 -784.92051 22000 -15362.518 -15362.518 -15504.469 -15504.469 274.61445 274.61445 59472.074 59472.074 691.52003 691.52003 Loop time of 97.6021 on 1 procs for 1000 steps with 4000 atoms Performance: 0.885 ns/day, 27.112 hours/ns, 10.246 timesteps/s 86.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.318 | 97.318 | 97.318 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051599 | 0.051599 | 0.051599 | 0.0 | 0.05 Output | 3.53e-05 | 3.53e-05 | 3.53e-05 | 0.0 | 0.00 Modify | 0.19268 | 0.19268 | 0.19268 | 0.0 | 0.20 Other | | 0.03996 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8190.00 ave 8190 max 8190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559624.0 ave 559624 max 559624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559624 Ave neighs/atom = 139.90600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.579866827091, Press = 0.147214509628305 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -15362.518 -15362.518 -15504.469 -15504.469 274.61445 274.61445 59472.074 59472.074 691.52003 691.52003 23000 -15357.273 -15357.273 -15500.062 -15500.062 276.23494 276.23494 59502.824 59502.824 167.44612 167.44612 Loop time of 98.2379 on 1 procs for 1000 steps with 4000 atoms Performance: 0.879 ns/day, 27.288 hours/ns, 10.179 timesteps/s 85.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.98 | 97.98 | 97.98 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051748 | 0.051748 | 0.051748 | 0.0 | 0.05 Output | 3.55e-05 | 3.55e-05 | 3.55e-05 | 0.0 | 0.00 Modify | 0.18606 | 0.18606 | 0.18606 | 0.0 | 0.19 Other | | 0.01995 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8187.00 ave 8187 max 8187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559682.0 ave 559682 max 559682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559682 Ave neighs/atom = 139.92050 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.604791365012, Press = -2.74174264113332 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -15357.273 -15357.273 -15500.062 -15500.062 276.23494 276.23494 59502.824 59502.824 167.44612 167.44612 24000 -15362.053 -15362.053 -15503.555 -15503.555 273.7443 273.7443 59476.299 59476.299 647.5017 647.5017 Loop time of 95.241 on 1 procs for 1000 steps with 4000 atoms Performance: 0.907 ns/day, 26.456 hours/ns, 10.500 timesteps/s 88.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 94.982 | 94.982 | 94.982 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051642 | 0.051642 | 0.051642 | 0.0 | 0.05 Output | 3.53e-05 | 3.53e-05 | 3.53e-05 | 0.0 | 0.00 Modify | 0.18705 | 0.18705 | 0.18705 | 0.0 | 0.20 Other | | 0.0203 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8180.00 ave 8180 max 8180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559618.0 ave 559618 max 559618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559618 Ave neighs/atom = 139.90450 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.615556855496, Press = -2.00631759886549 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -15362.053 -15362.053 -15503.555 -15503.555 273.7443 273.7443 59476.299 59476.299 647.5017 647.5017 25000 -15360.336 -15360.336 -15502.063 -15502.063 274.17969 274.17969 59467.883 59467.883 1038.1914 1038.1914 Loop time of 98.2822 on 1 procs for 1000 steps with 4000 atoms Performance: 0.879 ns/day, 27.301 hours/ns, 10.175 timesteps/s 85.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 98.001 | 98.001 | 98.001 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073503 | 0.073503 | 0.073503 | 0.0 | 0.07 Output | 4.03e-05 | 4.03e-05 | 4.03e-05 | 0.0 | 0.00 Modify | 0.18712 | 0.18712 | 0.18712 | 0.0 | 0.19 Other | | 0.02019 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8185.00 ave 8185 max 8185 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559674.0 ave 559674 max 559674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559674 Ave neighs/atom = 139.91850 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.650601409289, Press = -0.672893138779548 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -15360.336 -15360.336 -15502.063 -15502.063 274.17969 274.17969 59467.883 59467.883 1038.1914 1038.1914 26000 -15364.367 -15364.367 -15504.777 -15504.777 271.63397 271.63397 59526.743 59526.743 -1164.5764 -1164.5764 Loop time of 88.596 on 1 procs for 1000 steps with 4000 atoms Performance: 0.975 ns/day, 24.610 hours/ns, 11.287 timesteps/s 94.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.356 | 88.356 | 88.356 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05222 | 0.05222 | 0.05222 | 0.0 | 0.06 Output | 3.54e-05 | 3.54e-05 | 3.54e-05 | 0.0 | 0.00 Modify | 0.16766 | 0.16766 | 0.16766 | 0.0 | 0.19 Other | | 0.0202 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8180.00 ave 8180 max 8180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559664.0 ave 559664 max 559664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559664 Ave neighs/atom = 139.91600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.584055939449, Press = -1.45865909525553 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -15364.367 -15364.367 -15504.777 -15504.777 271.63397 271.63397 59526.743 59526.743 -1164.5764 -1164.5764 27000 -15367.866 -15367.866 -15507 -15507 269.16392 269.16392 59446.78 59446.78 1166.5498 1166.5498 Loop time of 88.2543 on 1 procs for 1000 steps with 4000 atoms Performance: 0.979 ns/day, 24.515 hours/ns, 11.331 timesteps/s 94.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.992 | 87.992 | 87.992 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051491 | 0.051491 | 0.051491 | 0.0 | 0.06 Output | 4.49e-05 | 4.49e-05 | 4.49e-05 | 0.0 | 0.00 Modify | 0.19057 | 0.19057 | 0.19057 | 0.0 | 0.22 Other | | 0.01986 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8190.00 ave 8190 max 8190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559574.0 ave 559574 max 559574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559574 Ave neighs/atom = 139.89350 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.553189429997, Press = -2.09467957249795 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -15367.866 -15367.866 -15507 -15507 269.16392 269.16392 59446.78 59446.78 1166.5498 1166.5498 28000 -15360.29 -15360.29 -15502.765 -15502.765 275.62701 275.62701 59495.754 59495.754 181.85118 181.85118 Loop time of 88.4863 on 1 procs for 1000 steps with 4000 atoms Performance: 0.976 ns/day, 24.580 hours/ns, 11.301 timesteps/s 94.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.24 | 88.24 | 88.24 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055353 | 0.055353 | 0.055353 | 0.0 | 0.06 Output | 3.56e-05 | 3.56e-05 | 3.56e-05 | 0.0 | 0.00 Modify | 0.17087 | 0.17087 | 0.17087 | 0.0 | 0.19 Other | | 0.01985 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8192.00 ave 8192 max 8192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559726.0 ave 559726 max 559726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559726 Ave neighs/atom = 139.93150 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.470117135992, Press = -0.209457400048434 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -15360.29 -15360.29 -15502.765 -15502.765 275.62701 275.62701 59495.754 59495.754 181.85118 181.85118 29000 -15364.645 -15364.645 -15504.45 -15504.45 270.46291 270.46291 59543.789 59543.789 -1687.9965 -1687.9965 Loop time of 89.3706 on 1 procs for 1000 steps with 4000 atoms Performance: 0.967 ns/day, 24.825 hours/ns, 11.189 timesteps/s 93.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.112 | 89.112 | 89.112 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051559 | 0.051559 | 0.051559 | 0.0 | 0.06 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.18713 | 0.18713 | 0.18713 | 0.0 | 0.21 Other | | 0.01989 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8191.00 ave 8191 max 8191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559614.0 ave 559614 max 559614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559614 Ave neighs/atom = 139.90350 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.410169729152, Press = -1.51523236350047 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -15364.645 -15364.645 -15504.45 -15504.45 270.46291 270.46291 59543.789 59543.789 -1687.9965 -1687.9965 30000 -15362.876 -15362.876 -15503.489 -15503.489 272.02683 272.02683 59450.284 59450.284 1382.3678 1382.3678 Loop time of 89.079 on 1 procs for 1000 steps with 4000 atoms Performance: 0.970 ns/day, 24.744 hours/ns, 11.226 timesteps/s 93.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.826 | 88.826 | 88.826 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051392 | 0.051392 | 0.051392 | 0.0 | 0.06 Output | 4e-05 | 4e-05 | 4e-05 | 0.0 | 0.00 Modify | 0.18173 | 0.18173 | 0.18173 | 0.0 | 0.20 Other | | 0.02 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8183.00 ave 8183 max 8183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559558.0 ave 559558 max 559558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559558 Ave neighs/atom = 139.88950 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.459002514682, Press = -1.22730161898238 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -15362.876 -15362.876 -15503.489 -15503.489 272.02683 272.02683 59450.284 59450.284 1382.3678 1382.3678 31000 -15359.588 -15359.588 -15500.898 -15500.898 273.37511 273.37511 59534.56 59534.56 -914.02183 -914.02183 Loop time of 89.0941 on 1 procs for 1000 steps with 4000 atoms Performance: 0.970 ns/day, 24.748 hours/ns, 11.224 timesteps/s 94.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.856 | 88.856 | 88.856 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051426 | 0.051426 | 0.051426 | 0.0 | 0.06 Output | 4.1e-05 | 4.1e-05 | 4.1e-05 | 0.0 | 0.00 Modify | 0.16682 | 0.16682 | 0.16682 | 0.0 | 0.19 Other | | 0.01997 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8184.00 ave 8184 max 8184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559550.0 ave 559550 max 559550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559550 Ave neighs/atom = 139.88750 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.486132692104, Press = -0.589780037664513 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -15359.588 -15359.588 -15500.898 -15500.898 273.37511 273.37511 59534.56 59534.56 -914.02183 -914.02183 32000 -15362.29 -15362.29 -15504.513 -15504.513 275.13845 275.13845 59491.986 59491.986 -4.3946259 -4.3946259 Loop time of 88.6784 on 1 procs for 1000 steps with 4000 atoms Performance: 0.974 ns/day, 24.633 hours/ns, 11.277 timesteps/s 94.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.418 | 88.418 | 88.418 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051542 | 0.051542 | 0.051542 | 0.0 | 0.06 Output | 4e-05 | 4e-05 | 4e-05 | 0.0 | 0.00 Modify | 0.18857 | 0.18857 | 0.18857 | 0.0 | 0.21 Other | | 0.01985 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8191.00 ave 8191 max 8191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559582.0 ave 559582 max 559582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559582 Ave neighs/atom = 139.89550 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.488150113039, Press = -2.16598458519175 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -15362.29 -15362.29 -15504.513 -15504.513 275.13845 275.13845 59491.986 59491.986 -4.3946259 -4.3946259 33000 -15362.701 -15362.701 -15505.193 -15505.193 275.6598 275.6598 59421.856 59421.856 2156.0293 2156.0293 Loop time of 89.3099 on 1 procs for 1000 steps with 4000 atoms Performance: 0.967 ns/day, 24.808 hours/ns, 11.197 timesteps/s 93.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.05 | 89.05 | 89.05 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051833 | 0.051833 | 0.051833 | 0.0 | 0.06 Output | 2.82e-05 | 2.82e-05 | 2.82e-05 | 0.0 | 0.00 Modify | 0.18808 | 0.18808 | 0.18808 | 0.0 | 0.21 Other | | 0.01999 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8187.00 ave 8187 max 8187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559646.0 ave 559646 max 559646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559646 Ave neighs/atom = 139.91150 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.543004878597, Press = 0.556574477327217 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -15362.701 -15362.701 -15505.193 -15505.193 275.6598 275.6598 59421.856 59421.856 2156.0293 2156.0293 34000 -15358.351 -15358.351 -15502.165 -15502.165 278.21809 278.21809 59522.575 59522.575 -600.75254 -600.75254 Loop time of 89.2059 on 1 procs for 1000 steps with 4000 atoms Performance: 0.969 ns/day, 24.779 hours/ns, 11.210 timesteps/s 93.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.96 | 88.96 | 88.96 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051509 | 0.051509 | 0.051509 | 0.0 | 0.06 Output | 3.58e-05 | 3.58e-05 | 3.58e-05 | 0.0 | 0.00 Modify | 0.17394 | 0.17394 | 0.17394 | 0.0 | 0.19 Other | | 0.02001 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8194.00 ave 8194 max 8194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559668.0 ave 559668 max 559668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559668 Ave neighs/atom = 139.91700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.558945003444, Press = -1.8937235493052 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -15358.351 -15358.351 -15502.165 -15502.165 278.21809 278.21809 59522.575 59522.575 -600.75254 -600.75254 35000 -15362.349 -15362.349 -15504.213 -15504.213 274.44655 274.44655 59471.052 59471.052 786.93634 786.93634 Loop time of 88.862 on 1 procs for 1000 steps with 4000 atoms Performance: 0.972 ns/day, 24.684 hours/ns, 11.253 timesteps/s 94.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.576 | 88.576 | 88.576 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09755 | 0.09755 | 0.09755 | 0.0 | 0.11 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.16845 | 0.16845 | 0.16845 | 0.0 | 0.19 Other | | 0.02013 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8188.00 ave 8188 max 8188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559598.0 ave 559598 max 559598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559598 Ave neighs/atom = 139.89950 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.5732530239, Press = -1.02955115040394 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -15362.349 -15362.349 -15504.213 -15504.213 274.44655 274.44655 59471.052 59471.052 786.93634 786.93634 36000 -15361.977 -15361.977 -15504.427 -15504.427 275.57931 275.57931 59522.241 59522.241 -917.99132 -917.99132 Loop time of 88.3084 on 1 procs for 1000 steps with 4000 atoms Performance: 0.978 ns/day, 24.530 hours/ns, 11.324 timesteps/s 94.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.048 | 88.048 | 88.048 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071567 | 0.071567 | 0.071567 | 0.0 | 0.08 Output | 2.84e-05 | 2.84e-05 | 2.84e-05 | 0.0 | 0.00 Modify | 0.16759 | 0.16759 | 0.16759 | 0.0 | 0.19 Other | | 0.02093 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8184.00 ave 8184 max 8184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559640.0 ave 559640 max 559640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559640 Ave neighs/atom = 139.91000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.559426091657, Press = -1.21006110467062 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -15361.977 -15361.977 -15504.427 -15504.427 275.57931 275.57931 59522.241 59522.241 -917.99132 -917.99132 37000 -15361.836 -15361.836 -15503.561 -15503.561 274.177 274.177 59500.848 59500.848 -187.87451 -187.87451 Loop time of 89.8704 on 1 procs for 1000 steps with 4000 atoms Performance: 0.961 ns/day, 24.964 hours/ns, 11.127 timesteps/s 93.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.621 | 89.621 | 89.621 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051865 | 0.051865 | 0.051865 | 0.0 | 0.06 Output | 0.0001005 | 0.0001005 | 0.0001005 | 0.0 | 0.00 Modify | 0.17693 | 0.17693 | 0.17693 | 0.0 | 0.20 Other | | 0.02015 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8192.00 ave 8192 max 8192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559616.0 ave 559616 max 559616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559616 Ave neighs/atom = 139.90400 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.520762722807, Press = -0.967223555039192 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -15361.836 -15361.836 -15503.561 -15503.561 274.177 274.177 59500.848 59500.848 -187.87451 -187.87451 38000 -15366.292 -15366.292 -15504.446 -15504.446 267.26721 267.26721 59582.967 59582.967 -2969.3735 -2969.3735 Loop time of 89.0118 on 1 procs for 1000 steps with 4000 atoms Performance: 0.971 ns/day, 24.726 hours/ns, 11.234 timesteps/s 94.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.773 | 88.773 | 88.773 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052175 | 0.052175 | 0.052175 | 0.0 | 0.06 Output | 3.34e-05 | 3.34e-05 | 3.34e-05 | 0.0 | 0.00 Modify | 0.16695 | 0.16695 | 0.16695 | 0.0 | 0.19 Other | | 0.02011 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8190.00 ave 8190 max 8190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559644.0 ave 559644 max 559644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559644 Ave neighs/atom = 139.91100 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.463394017627, Press = 0.402231133067999 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -15366.292 -15366.292 -15504.446 -15504.446 267.26721 267.26721 59582.967 59582.967 -2969.3735 -2969.3735 39000 -15363.849 -15363.849 -15503.33 -15503.33 269.83545 269.83545 59486.284 59486.284 191.09921 191.09921 Loop time of 90.1381 on 1 procs for 1000 steps with 4000 atoms Performance: 0.959 ns/day, 25.038 hours/ns, 11.094 timesteps/s 92.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.879 | 89.879 | 89.879 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051512 | 0.051512 | 0.051512 | 0.0 | 0.06 Output | 3.67e-05 | 3.67e-05 | 3.67e-05 | 0.0 | 0.00 Modify | 0.18789 | 0.18789 | 0.18789 | 0.0 | 0.21 Other | | 0.01999 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8193.00 ave 8193 max 8193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559508.0 ave 559508 max 559508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559508 Ave neighs/atom = 139.87700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.439535502193, Press = -1.85890151247964 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -15363.849 -15363.849 -15503.33 -15503.33 269.83545 269.83545 59486.284 59486.284 191.09921 191.09921 40000 -15362.076 -15362.076 -15503.19 -15503.19 272.99412 272.99412 59475.973 59475.973 601.76102 601.76102 Loop time of 90.0021 on 1 procs for 1000 steps with 4000 atoms Performance: 0.960 ns/day, 25.001 hours/ns, 11.111 timesteps/s 92.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.744 | 89.744 | 89.744 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051678 | 0.051678 | 0.051678 | 0.0 | 0.06 Output | 3.5e-05 | 3.5e-05 | 3.5e-05 | 0.0 | 0.00 Modify | 0.18672 | 0.18672 | 0.18672 | 0.0 | 0.21 Other | | 0.02001 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8187.00 ave 8187 max 8187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559570.0 ave 559570 max 559570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559570 Ave neighs/atom = 139.89250 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.404378208685, Press = -0.863667539309403 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -15362.076 -15362.076 -15503.19 -15503.19 272.99412 272.99412 59475.973 59475.973 601.76102 601.76102 41000 -15365.105 -15365.105 -15505.675 -15505.675 271.94253 271.94253 59538.915 59538.915 -1685.9939 -1685.9939 Loop time of 89.0335 on 1 procs for 1000 steps with 4000 atoms Performance: 0.970 ns/day, 24.732 hours/ns, 11.232 timesteps/s 93.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.775 | 88.775 | 88.775 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071432 | 0.071432 | 0.071432 | 0.0 | 0.08 Output | 3.1e-05 | 3.1e-05 | 3.1e-05 | 0.0 | 0.00 Modify | 0.16684 | 0.16684 | 0.16684 | 0.0 | 0.19 Other | | 0.01999 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8188.00 ave 8188 max 8188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559570.0 ave 559570 max 559570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559570 Ave neighs/atom = 139.89250 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.392277291618, Press = -0.844212548456411 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -15365.105 -15365.105 -15505.675 -15505.675 271.94253 271.94253 59538.915 59538.915 -1685.9939 -1685.9939 42000 -15361.553 -15361.553 -15503.621 -15503.621 274.84025 274.84025 59491.84 59491.84 86.887773 86.887773 Loop time of 89.1974 on 1 procs for 1000 steps with 4000 atoms Performance: 0.969 ns/day, 24.777 hours/ns, 11.211 timesteps/s 93.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.937 | 88.937 | 88.937 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051867 | 0.051867 | 0.051867 | 0.0 | 0.06 Output | 3.72e-05 | 3.72e-05 | 3.72e-05 | 0.0 | 0.00 Modify | 0.18817 | 0.18817 | 0.18817 | 0.0 | 0.21 Other | | 0.02014 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8187.00 ave 8187 max 8187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559514.0 ave 559514 max 559514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559514 Ave neighs/atom = 139.87850 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.371030747253, Press = -1.25796900532631 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -15361.553 -15361.553 -15503.621 -15503.621 274.84025 274.84025 59491.84 59491.84 86.887773 86.887773 43000 -15360.353 -15360.353 -15503.57 -15503.57 277.06449 277.06449 59547.715 59547.715 -1626.3113 -1626.3113 Loop time of 89.6208 on 1 procs for 1000 steps with 4000 atoms Performance: 0.964 ns/day, 24.895 hours/ns, 11.158 timesteps/s 93.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.382 | 89.382 | 89.382 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051592 | 0.051592 | 0.051592 | 0.0 | 0.06 Output | 3.64e-05 | 3.64e-05 | 3.64e-05 | 0.0 | 0.00 Modify | 0.16742 | 0.16742 | 0.16742 | 0.0 | 0.19 Other | | 0.01992 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8183.00 ave 8183 max 8183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559602.0 ave 559602 max 559602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559602 Ave neighs/atom = 139.90050 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.360538730945, Press = -0.20327598497769 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -15360.353 -15360.353 -15503.57 -15503.57 277.06449 277.06449 59547.715 59547.715 -1626.3113 -1626.3113 44000 -15365.812 -15365.812 -15506.994 -15506.994 273.12606 273.12606 59449.838 59449.838 940.5088 940.5088 Loop time of 88.5831 on 1 procs for 1000 steps with 4000 atoms Performance: 0.975 ns/day, 24.606 hours/ns, 11.289 timesteps/s 94.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.336 | 88.336 | 88.336 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051348 | 0.051348 | 0.051348 | 0.0 | 0.06 Output | 7.18e-05 | 7.18e-05 | 7.18e-05 | 0.0 | 0.00 Modify | 0.1656 | 0.1656 | 0.1656 | 0.0 | 0.19 Other | | 0.03001 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8185.00 ave 8185 max 8185 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559542.0 ave 559542 max 559542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559542 Ave neighs/atom = 139.88550 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.310116476437, Press = -1.62462913077845 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -15365.812 -15365.812 -15506.994 -15506.994 273.12606 273.12606 59449.838 59449.838 940.5088 940.5088 45000 -15359.251 -15359.251 -15502.955 -15502.955 278.0045 278.0045 59519.925 59519.925 -777.59022 -777.59022 Loop time of 90.895 on 1 procs for 1000 steps with 4000 atoms Performance: 0.951 ns/day, 25.249 hours/ns, 11.002 timesteps/s 92.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.611 | 90.611 | 90.611 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051642 | 0.051642 | 0.051642 | 0.0 | 0.06 Output | 3.61e-05 | 3.61e-05 | 3.61e-05 | 0.0 | 0.00 Modify | 0.21252 | 0.21252 | 0.21252 | 0.0 | 0.23 Other | | 0.02016 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8192.00 ave 8192 max 8192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559658.0 ave 559658 max 559658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559658 Ave neighs/atom = 139.91450 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.283678424249, Press = -0.63428168457348 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -15359.251 -15359.251 -15502.955 -15502.955 278.0045 278.0045 59519.925 59519.925 -777.59022 -777.59022 46000 -15362.471 -15362.471 -15504.27 -15504.27 274.32049 274.32049 59471.674 59471.674 646.35876 646.35876 Loop time of 90.9809 on 1 procs for 1000 steps with 4000 atoms Performance: 0.950 ns/day, 25.272 hours/ns, 10.991 timesteps/s 92.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.721 | 90.721 | 90.721 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072392 | 0.072392 | 0.072392 | 0.0 | 0.08 Output | 3.21e-05 | 3.21e-05 | 3.21e-05 | 0.0 | 0.00 Modify | 0.16711 | 0.16711 | 0.16711 | 0.0 | 0.18 Other | | 0.02011 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8191.00 ave 8191 max 8191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559584.0 ave 559584 max 559584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559584 Ave neighs/atom = 139.89600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.262814099751, Press = -1.42812188034851 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -15362.471 -15362.471 -15504.27 -15504.27 274.32049 274.32049 59471.674 59471.674 646.35876 646.35876 47000 -15365.956 -15365.956 -15504.769 -15504.769 268.54448 268.54448 59462.408 59462.408 764.40867 764.40867 Loop time of 89.6774 on 1 procs for 1000 steps with 4000 atoms Performance: 0.963 ns/day, 24.910 hours/ns, 11.151 timesteps/s 93.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.434 | 89.434 | 89.434 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057462 | 0.057462 | 0.057462 | 0.0 | 0.06 Output | 3.69e-05 | 3.69e-05 | 3.69e-05 | 0.0 | 0.00 Modify | 0.1664 | 0.1664 | 0.1664 | 0.0 | 0.19 Other | | 0.01983 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8194.00 ave 8194 max 8194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559684.0 ave 559684 max 559684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559684 Ave neighs/atom = 139.92100 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.249430345463, Press = 0.225977218184493 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -15365.956 -15365.956 -15504.769 -15504.769 268.54448 268.54448 59462.408 59462.408 764.40867 764.40867 48000 -15359.968 -15359.968 -15502.334 -15502.334 275.41682 275.41682 59521.659 59521.659 -718.00255 -718.00255 Loop time of 92.557 on 1 procs for 1000 steps with 4000 atoms Performance: 0.933 ns/day, 25.710 hours/ns, 10.804 timesteps/s 90.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 92.271 | 92.271 | 92.271 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071587 | 0.071587 | 0.071587 | 0.0 | 0.08 Output | 3.51e-05 | 3.51e-05 | 3.51e-05 | 0.0 | 0.00 Modify | 0.1937 | 0.1937 | 0.1937 | 0.0 | 0.21 Other | | 0.02029 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559668.0 ave 559668 max 559668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559668 Ave neighs/atom = 139.91700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.244053247793, Press = -1.53515852059857 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -15359.968 -15359.968 -15502.334 -15502.334 275.41682 275.41682 59521.659 59521.659 -718.00255 -718.00255 49000 -15360.444 -15360.444 -15502.283 -15502.283 274.39827 274.39827 59476.659 59476.659 758.49855 758.49855 Loop time of 91.0235 on 1 procs for 1000 steps with 4000 atoms Performance: 0.949 ns/day, 25.284 hours/ns, 10.986 timesteps/s 92.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.763 | 90.763 | 90.763 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051677 | 0.051677 | 0.051677 | 0.0 | 0.06 Output | 3.69e-05 | 3.69e-05 | 3.69e-05 | 0.0 | 0.00 Modify | 0.18889 | 0.18889 | 0.18889 | 0.0 | 0.21 Other | | 0.02006 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8188.00 ave 8188 max 8188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559542.0 ave 559542 max 559542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559542 Ave neighs/atom = 139.88550 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.233116357838, Press = -0.536571003401704 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -15360.444 -15360.444 -15502.283 -15502.283 274.39827 274.39827 59476.659 59476.659 758.49855 758.49855 50000 -15366.472 -15366.472 -15505.845 -15505.845 269.62609 269.62609 59495.768 59495.768 -463.53741 -463.53741 Loop time of 89.1239 on 1 procs for 1000 steps with 4000 atoms Performance: 0.969 ns/day, 24.757 hours/ns, 11.220 timesteps/s 93.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.837 | 88.837 | 88.837 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051118 | 0.051118 | 0.051118 | 0.0 | 0.06 Output | 4.11e-05 | 4.11e-05 | 4.11e-05 | 0.0 | 0.00 Modify | 0.20639 | 0.20639 | 0.20639 | 0.0 | 0.23 Other | | 0.02961 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8187.00 ave 8187 max 8187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559630.0 ave 559630 max 559630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559630 Ave neighs/atom = 139.90750 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${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 59495.2362018282 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0