# periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 2.836713165044785*${_u_distance} variable latticeconst_converted equal 2.836713165044785*1 lattice bcc ${latticeconst_converted} lattice bcc 2.83671316504478 Lattice spacing in x,y,z = 2.83671 2.83671 2.83671 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (28.3671 28.3671 28.3671) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000558853 secs variable mass_converted equal 55.845*${_u_mass} variable mass_converted equal 55.845*1 kim_interactions Fe #=== BEGIN kim_interactions ================================== pair_style reax/c /tmp/kim-simulator-model-parameter-file-directory-XXXXXXQwuYcS/lmp_control safezone 2.0 mincap 100 pair_coeff * * /tmp/kim-simulator-model-parameter-file-directory-XXXXXXQwuYcS/ffield.reax.Fe_O_C_H Fe Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXQwuYcS/ffield.reax.Fe_O_C_H with DATE: 2011-02-18 fix reaxqeq all qeq/reax 1 0.0 10.0 1.0e-6 reax/c #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 55.845 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 22826.8651204268 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 22826.8651204268/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 22826.8651204268/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 22826.8651204268/(1*1*${_u_distance}) variable V0_metal equal 22826.8651204268/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 22826.8651204268*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 22826.8651204268 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1000 timestep ${timestep_converted} timestep 1 variable temp_converted equal 293.15*${_u_temperature} variable temp_converted equal 293.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1000 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*0.986923266716013 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1000 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 293.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 100 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 100 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 100 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 100 iso 0 0 1000 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/23.0605480120695 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/23.0605480120695 variable T_metal equal temp/${_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/0.986923266716013 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "293.15 - 0.2" variable T_up equal "293.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 12 ghost atom cutoff = 12 binsize = 6, bins = 5 5 5 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair reax/c, perpetual attributes: half, newton off, ghost pair build: half/bin/newtoff/ghost stencil: half/ghost/bin/3d/newtoff bin: standard (2) fix qeq/reax, perpetual, copy from (1) attributes: half, newton off, ghost pair build: copy stencil: none bin: none Per MPI rank memory allocation (min/avg/max) = 444.8 | 444.8 | 444.8 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -205125.64 -8895.0895 -206872.41 -8970.8368 293.15 293.15 22826.865 22826.865 3498.0197 3544.3684 1000 -203346.03 -8817.9185 -205076.39 -8892.954 290.39503 290.39503 22828.091 22828.091 1859.3011 1883.9368 Loop time of 362.225 on 1 procs for 1000 steps with 2000 atoms Performance: 0.239 ns/day, 100.618 hours/ns, 2.761 timesteps/s 78.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 305.25 | 305.25 | 305.25 | 0.0 | 84.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096968 | 0.096968 | 0.096968 | 0.0 | 0.03 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 56.863 | 56.863 | 56.863 | 0.0 | 15.70 Other | | 0.01983 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 854124 ave 854124 max 854124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 854124 Ave neighs/atom = 427.062 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 446.1 | 446.1 | 446.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -203346.03 -8817.9185 -205076.39 -8892.954 290.39503 290.39503 22828.091 22828.091 1859.3011 1883.9368 2000 -203291.59 -8815.5575 -205077.49 -8893.0017 299.71694 299.71694 22818.076 22818.076 2742.7418 2779.0831 Loop time of 377.434 on 1 procs for 1000 steps with 2000 atoms Performance: 0.229 ns/day, 104.843 hours/ns, 2.649 timesteps/s 76.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 319.57 | 319.57 | 319.57 | 0.0 | 84.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088107 | 0.088107 | 0.088107 | 0.0 | 0.02 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 57.743 | 57.743 | 57.743 | 0.0 | 15.30 Other | | 0.03265 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 874744 ave 874744 max 874744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 874744 Ave neighs/atom = 437.372 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 446.1 | 446.1 | 446.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -203291.59 -8815.5575 -205077.49 -8893.0017 299.71694 299.71694 22818.076 22818.076 2742.7418 2779.0831 3000 -203376.08 -8819.2213 -205064.56 -8892.4408 283.36679 283.36679 22853.142 22853.142 -138.41042 -140.24436 Loop time of 375.286 on 1 procs for 1000 steps with 2000 atoms Performance: 0.230 ns/day, 104.246 hours/ns, 2.665 timesteps/s 76.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 316.87 | 316.87 | 316.87 | 0.0 | 84.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11099 | 0.11099 | 0.11099 | 0.0 | 0.03 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.00 Modify | 58.285 | 58.285 | 58.285 | 0.0 | 15.53 Other | | 0.02416 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 874943 ave 874943 max 874943 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 874943 Ave neighs/atom = 437.471 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 446 | 446 | 446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -203376.08 -8819.2213 -205064.56 -8892.4408 283.36679 283.36679 22853.142 22853.142 -138.41042 -140.24436 4000 -203298.22 -8815.8453 -204959.03 -8887.8646 278.72232 278.72232 22852.927 22852.927 -476.27524 -482.58589 Loop time of 373.47 on 1 procs for 1000 steps with 2000 atoms Performance: 0.231 ns/day, 103.742 hours/ns, 2.678 timesteps/s 76.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 315.44 | 315.44 | 315.44 | 0.0 | 84.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084588 | 0.084588 | 0.084588 | 0.0 | 0.02 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 57.926 | 57.926 | 57.926 | 0.0 | 15.51 Other | | 0.01897 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 873489 ave 873489 max 873489 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 873489 Ave neighs/atom = 436.745 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 446 | 446 | 446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -203298.22 -8815.8453 -204959.03 -8887.8646 278.72232 278.72232 22852.927 22852.927 -476.27524 -482.58589 5000 -203378.9 -8819.3436 -205119.19 -8894.8097 292.06141 292.06141 22874.739 22874.739 -1801.4489 -1825.3181 Loop time of 375.29 on 1 procs for 1000 steps with 2000 atoms Performance: 0.230 ns/day, 104.247 hours/ns, 2.665 timesteps/s 76.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 317.25 | 317.25 | 317.25 | 0.0 | 84.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11201 | 0.11201 | 0.11201 | 0.0 | 0.03 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.00 Modify | 57.905 | 57.905 | 57.905 | 0.0 | 15.43 Other | | 0.01925 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 874337 ave 874337 max 874337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 874337 Ave neighs/atom = 437.168 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 286.50412662946, Press = -350.5142074662 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 446 | 446 | 446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -203378.9 -8819.3436 -205119.19 -8894.8097 292.06141 292.06141 22874.739 22874.739 -1801.4489 -1825.3181 6000 -203329.92 -8817.22 -205101.55 -8894.0447 297.31972 297.31972 22850.758 22850.758 166.35915 168.5634 Loop time of 372.304 on 1 procs for 1000 steps with 2000 atoms Performance: 0.232 ns/day, 103.418 hours/ns, 2.686 timesteps/s 77.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 314.23 | 314.23 | 314.23 | 0.0 | 84.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072695 | 0.072695 | 0.072695 | 0.0 | 0.02 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 57.951 | 57.951 | 57.951 | 0.0 | 15.57 Other | | 0.05237 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 872762 ave 872762 max 872762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 872762 Ave neighs/atom = 436.381 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.180666640349, Press = 23.1053684774763 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 446 | 446 | 446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -203329.92 -8817.22 -205101.55 -8894.0447 297.31972 297.31972 22850.758 22850.758 166.35915 168.5634 7000 -203339.43 -8817.632 -205015.98 -8890.3341 281.36466 281.36466 22784.479 22784.479 4652.9666 4714.6185 Loop time of 371.434 on 1 procs for 1000 steps with 2000 atoms Performance: 0.233 ns/day, 103.176 hours/ns, 2.692 timesteps/s 77.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 313.98 | 313.98 | 313.98 | 0.0 | 84.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10591 | 0.10591 | 0.10591 | 0.0 | 0.03 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 57.332 | 57.332 | 57.332 | 0.0 | 15.44 Other | | 0.01908 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 873697 ave 873697 max 873697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 873697 Ave neighs/atom = 436.849 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.261154653379, Press = 13.5633145595375 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 446.1 | 446.1 | 446.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -203339.43 -8817.632 -205015.98 -8890.3341 281.36466 281.36466 22784.479 22784.479 4652.9666 4714.6185 8000 -203325.94 -8817.047 -205080.34 -8893.1254 294.4309 294.4309 22815.896 22815.896 2690.8948 2726.5491 Loop time of 371.562 on 1 procs for 1000 steps with 2000 atoms Performance: 0.233 ns/day, 103.212 hours/ns, 2.691 timesteps/s 77.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 314.31 | 314.31 | 314.31 | 0.0 | 84.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07223 | 0.07223 | 0.07223 | 0.0 | 0.02 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 57.158 | 57.158 | 57.158 | 0.0 | 15.38 Other | | 0.01927 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 876839 ave 876839 max 876839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 876839 Ave neighs/atom = 438.42 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.721156920181, Press = -9.34510320363186 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 446.1 | 446.1 | 446.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -203325.94 -8817.047 -205080.34 -8893.1254 294.4309 294.4309 22815.896 22815.896 2690.8948 2726.5491 9000 -203399.61 -8820.2418 -205033.87 -8891.1098 274.26668 274.26668 22837.322 22837.322 689.31486 698.44828 Loop time of 371.425 on 1 procs for 1000 steps with 2000 atoms Performance: 0.233 ns/day, 103.174 hours/ns, 2.692 timesteps/s 77.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 313.87 | 313.87 | 313.87 | 0.0 | 84.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098383 | 0.098383 | 0.098383 | 0.0 | 0.03 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 57.442 | 57.442 | 57.442 | 0.0 | 15.47 Other | | 0.01894 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 875169 ave 875169 max 875169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 875169 Ave neighs/atom = 437.584 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.32161547814, Press = -15.7658506848829 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 446.1 | 446.1 | 446.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -203399.61 -8820.2418 -205033.87 -8891.1098 274.26668 274.26668 22837.322 22837.322 689.31486 698.44828 10000 -203349.73 -8818.0789 -205074.63 -8892.8775 289.47808 289.47808 22860.492 22860.492 -433.06212 -438.80019 Loop time of 377.77 on 1 procs for 1000 steps with 2000 atoms Performance: 0.229 ns/day, 104.936 hours/ns, 2.647 timesteps/s 75.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 319.5 | 319.5 | 319.5 | 0.0 | 84.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089746 | 0.089746 | 0.089746 | 0.0 | 0.02 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 58.159 | 58.159 | 58.159 | 0.0 | 15.40 Other | | 0.01896 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 874654 ave 874654 max 874654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 874654 Ave neighs/atom = 437.327 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.070214702473, Press = -9.54508958138982 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 446 | 446 | 446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -203349.73 -8818.0789 -205074.63 -8892.8775 289.47808 289.47808 22860.492 22860.492 -433.06212 -438.80019 11000 -203350.61 -8818.117 -205069.77 -8892.667 288.5161 288.5161 22864.62 22864.62 -927.9003 -940.19498 Loop time of 371.575 on 1 procs for 1000 steps with 2000 atoms Performance: 0.233 ns/day, 103.215 hours/ns, 2.691 timesteps/s 77.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 314.06 | 314.06 | 314.06 | 0.0 | 84.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086097 | 0.086097 | 0.086097 | 0.0 | 0.02 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 57.414 | 57.414 | 57.414 | 0.0 | 15.45 Other | | 0.01893 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 873442 ave 873442 max 873442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 873442 Ave neighs/atom = 436.721 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.142894854285, Press = -4.21129917503481 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 446 | 446 | 446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -203350.61 -8818.117 -205069.77 -8892.667 288.5161 288.5161 22864.62 22864.62 -927.9003 -940.19498 12000 -203323.62 -8816.9464 -205092.1 -8893.635 296.79289 296.79289 22866.551 22866.551 -1188.7878 -1204.5392 Loop time of 374.663 on 1 procs for 1000 steps with 2000 atoms Performance: 0.231 ns/day, 104.073 hours/ns, 2.669 timesteps/s 76.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 316.84 | 316.84 | 316.84 | 0.0 | 84.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099926 | 0.099926 | 0.099926 | 0.0 | 0.03 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 57.691 | 57.691 | 57.691 | 0.0 | 15.40 Other | | 0.02958 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 873297 ave 873297 max 873297 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 873297 Ave neighs/atom = 436.649 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.338854269791, Press = -8.70786269982317 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 446 | 446 | 446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -203323.62 -8816.9464 -205092.1 -8893.635 296.79289 296.79289 22866.551 22866.551 -1188.7878 -1204.5392 13000 -203356.24 -8818.3613 -205173.35 -8897.1586 304.95364 304.95364 22913.578 22913.578 -3912.2287 -3964.0657 Loop time of 382.501 on 1 procs for 1000 steps with 2000 atoms Performance: 0.226 ns/day, 106.250 hours/ns, 2.614 timesteps/s 75.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 322.56 | 322.56 | 322.56 | 0.0 | 84.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14005 | 0.14005 | 0.14005 | 0.0 | 0.04 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 59.778 | 59.778 | 59.778 | 0.0 | 15.63 Other | | 0.01925 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 873301 ave 873301 max 873301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 873301 Ave neighs/atom = 436.651 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.451270881234, Press = -7.82270099768127 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 446 | 446 | 446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -203356.24 -8818.3613 -205173.35 -8897.1586 304.95364 304.95364 22913.578 22913.578 -3912.2287 -3964.0657 14000 -203276.21 -8814.8906 -204978.28 -8888.6995 285.64797 285.64797 22907.118 22907.118 -3912.3647 -3964.2035 Loop time of 374.219 on 1 procs for 1000 steps with 2000 atoms Performance: 0.231 ns/day, 103.950 hours/ns, 2.672 timesteps/s 76.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 316.1 | 316.1 | 316.1 | 0.0 | 84.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088767 | 0.088767 | 0.088767 | 0.0 | 0.02 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 58.013 | 58.013 | 58.013 | 0.0 | 15.50 Other | | 0.01918 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 871551 ave 871551 max 871551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 871551 Ave neighs/atom = 435.776 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.538826412646, Press = 4.27796511005792 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 446 | 446 | 446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -203276.21 -8814.8906 -204978.28 -8888.6995 285.64797 285.64797 22907.118 22907.118 -3912.3647 -3964.2035 15000 -203337.57 -8817.5514 -205027.29 -8890.8246 283.57491 283.57491 22877.725 22877.725 -1829.7401 -1853.9841 Loop time of 376.928 on 1 procs for 1000 steps with 2000 atoms Performance: 0.229 ns/day, 104.702 hours/ns, 2.653 timesteps/s 76.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 317.76 | 317.76 | 317.76 | 0.0 | 84.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098897 | 0.098897 | 0.098897 | 0.0 | 0.03 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 59.048 | 59.048 | 59.048 | 0.0 | 15.67 Other | | 0.01895 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 872152 ave 872152 max 872152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 872152 Ave neighs/atom = 436.076 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.571460015229, Press = 2.18592495793983 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 446 | 446 | 446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -203337.57 -8817.5514 -205027.29 -8890.8246 283.57491 283.57491 22877.725 22877.725 -1829.7401 -1853.9841 16000 -203365.04 -8818.7427 -205016.58 -8890.3601 277.16676 277.16676 22863.806 22863.806 -911.50249 -923.5799 Loop time of 378.344 on 1 procs for 1000 steps with 2000 atoms Performance: 0.228 ns/day, 105.095 hours/ns, 2.643 timesteps/s 76.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 319.82 | 319.82 | 319.82 | 0.0 | 84.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075954 | 0.075954 | 0.075954 | 0.0 | 0.02 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 58.431 | 58.431 | 58.431 | 0.0 | 15.44 Other | | 0.01955 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 873061 ave 873061 max 873061 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 873061 Ave neighs/atom = 436.531 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.661745462354, Press = 4.77258326481609 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 446 | 446 | 446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -203365.04 -8818.7427 -205016.58 -8890.3601 277.16676 277.16676 22863.806 22863.806 -911.50249 -923.5799 17000 -203386.35 -8819.6666 -205097.19 -8893.8558 287.11967 287.11967 22840.806 22840.806 894.57918 906.43235 Loop time of 379.177 on 1 procs for 1000 steps with 2000 atoms Performance: 0.228 ns/day, 105.327 hours/ns, 2.637 timesteps/s 75.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 319.89 | 319.89 | 319.89 | 0.0 | 84.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10027 | 0.10027 | 0.10027 | 0.0 | 0.03 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 59.163 | 59.163 | 59.163 | 0.0 | 15.60 Other | | 0.01929 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 873458 ave 873458 max 873458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 873458 Ave neighs/atom = 436.729 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.639023281643, Press = 2.14064886327606 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 446.1 | 446.1 | 446.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -203386.35 -8819.6666 -205097.19 -8893.8558 287.11967 287.11967 22840.806 22840.806 894.57918 906.43235 18000 -203317.95 -8816.7008 -205008.97 -8890.0302 283.79204 283.79204 22860.326 22860.326 -717.58771 -727.09574 Loop time of 370.498 on 1 procs for 1000 steps with 2000 atoms Performance: 0.233 ns/day, 102.916 hours/ns, 2.699 timesteps/s 77.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 312.49 | 312.49 | 312.49 | 0.0 | 84.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086236 | 0.086236 | 0.086236 | 0.0 | 0.02 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 57.886 | 57.886 | 57.886 | 0.0 | 15.62 Other | | 0.0322 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 874423 ave 874423 max 874423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 874423 Ave neighs/atom = 437.212 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.739523804973, Press = -0.569385185054962 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 446 | 446 | 446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -203317.95 -8816.7008 -205008.97 -8890.0302 283.79204 283.79204 22860.326 22860.326 -717.58771 -727.09574 19000 -203348.96 -8818.0455 -205105.31 -8894.2078 294.75613 294.75613 22887.198 22887.198 -2305.0289 -2335.5705 Loop time of 373.994 on 1 procs for 1000 steps with 2000 atoms Performance: 0.231 ns/day, 103.887 hours/ns, 2.674 timesteps/s 76.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 315.58 | 315.58 | 315.58 | 0.0 | 84.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085906 | 0.085906 | 0.085906 | 0.0 | 0.02 Output | 4.077e-05 | 4.077e-05 | 4.077e-05 | 0.0 | 0.00 Modify | 58.312 | 58.312 | 58.312 | 0.0 | 15.59 Other | | 0.01887 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 873924 ave 873924 max 873924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 873924 Ave neighs/atom = 436.962 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.814791320398, Press = 1.54372292136854 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 446 | 446 | 446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -203348.96 -8818.0455 -205105.31 -8894.2078 294.75613 294.75613 22887.198 22887.198 -2305.0289 -2335.5705 20000 -203301.01 -8815.9661 -204991.74 -8889.2833 283.7449 283.7449 22889.302 22889.302 -2794.1812 -2831.2041 Loop time of 368.989 on 1 procs for 1000 steps with 2000 atoms Performance: 0.234 ns/day, 102.497 hours/ns, 2.710 timesteps/s 77.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 311.67 | 311.67 | 311.67 | 0.0 | 84.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083415 | 0.083415 | 0.083415 | 0.0 | 0.02 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 57.216 | 57.216 | 57.216 | 0.0 | 15.51 Other | | 0.01916 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 872667 ave 872667 max 872667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 872667 Ave neighs/atom = 436.334 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.995650098935, Press = 2.28902529703347 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 446 | 446 | 446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -203301.01 -8815.9661 -204991.74 -8889.2833 283.7449 283.7449 22889.302 22889.302 -2794.1812 -2831.2041 21000 -203309.98 -8816.3549 -205138.91 -8895.6649 306.93778 306.93778 22879.923 22879.923 -1671.1617 -1693.3045 Loop time of 342.788 on 1 procs for 1000 steps with 2000 atoms Performance: 0.252 ns/day, 95.219 hours/ns, 2.917 timesteps/s 83.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 289.82 | 289.82 | 289.82 | 0.0 | 84.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096732 | 0.096732 | 0.096732 | 0.0 | 0.03 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 52.854 | 52.854 | 52.854 | 0.0 | 15.42 Other | | 0.01874 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 872541 ave 872541 max 872541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 872541 Ave neighs/atom = 436.271 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.907506370991, Press = 5.22646873856771 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 446 | 446 | 446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -203309.98 -8816.3549 -205138.91 -8895.6649 306.93778 306.93778 22879.923 22879.923 -1671.1617 -1693.3045 22000 -203403.32 -8820.4026 -205127.63 -8895.1758 289.37975 289.37975 22845.701 22845.701 417.34007 422.86983 Loop time of 345.084 on 1 procs for 1000 steps with 2000 atoms Performance: 0.250 ns/day, 95.857 hours/ns, 2.898 timesteps/s 82.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 291.02 | 291.02 | 291.02 | 0.0 | 84.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08697 | 0.08697 | 0.08697 | 0.0 | 0.03 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 53.963 | 53.963 | 53.963 | 0.0 | 15.64 Other | | 0.01903 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 872680 ave 872680 max 872680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 872680 Ave neighs/atom = 436.34 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.853935091753, Press = 3.31483451126848 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 446 | 446 | 446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -203403.32 -8820.4026 -205127.63 -8895.1758 289.37975 289.37975 22845.701 22845.701 417.34007 422.86983 23000 -203328.85 -8817.1736 -204990.96 -8889.2491 278.93975 278.93975 22849.797 22849.797 -140.16529 -142.02248 Loop time of 345.328 on 1 procs for 1000 steps with 2000 atoms Performance: 0.250 ns/day, 95.925 hours/ns, 2.896 timesteps/s 82.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 291.95 | 291.95 | 291.95 | 0.0 | 84.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086255 | 0.086255 | 0.086255 | 0.0 | 0.02 Output | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.00 Modify | 53.278 | 53.278 | 53.278 | 0.0 | 15.43 Other | | 0.01901 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 874233 ave 874233 max 874233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 874233 Ave neighs/atom = 437.116 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.829682793571, Press = 0.22577825942287 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 446 | 446 | 446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -203328.85 -8817.1736 -204990.96 -8889.2491 278.93975 278.93975 22849.797 22849.797 -140.16529 -142.02248 24000 -203382.04 -8819.4801 -205097.6 -8893.8736 287.91026 287.91026 22862.248 22862.248 -716.32786 -725.8192 Loop time of 335.098 on 1 procs for 1000 steps with 2000 atoms Performance: 0.258 ns/day, 93.083 hours/ns, 2.984 timesteps/s 85.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 282.71 | 282.71 | 282.71 | 0.0 | 84.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072033 | 0.072033 | 0.072033 | 0.0 | 0.02 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 52.286 | 52.286 | 52.286 | 0.0 | 15.60 Other | | 0.03223 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 874335 ave 874335 max 874335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 874335 Ave neighs/atom = 437.168 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.870630573957, Press = 1.48466867749015 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 446 | 446 | 446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -203382.04 -8819.4801 -205097.6 -8893.8736 287.91026 287.91026 22862.248 22862.248 -716.32786 -725.8192 25000 -203308.92 -8816.309 -205108.28 -8894.3366 301.97489 301.97489 22836.656 22836.656 1280.187 1297.1495 Loop time of 340.583 on 1 procs for 1000 steps with 2000 atoms Performance: 0.254 ns/day, 94.606 hours/ns, 2.936 timesteps/s 83.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 287.95 | 287.95 | 287.95 | 0.0 | 84.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073057 | 0.073057 | 0.073057 | 0.0 | 0.02 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 52.535 | 52.535 | 52.535 | 0.0 | 15.43 Other | | 0.0249 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 873714 ave 873714 max 873714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 873714 Ave neighs/atom = 436.857 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.986629190207, Press = 3.445730849717 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 446.1 | 446.1 | 446.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -203308.92 -8816.309 -205108.28 -8894.3366 301.97489 301.97489 22836.656 22836.656 1280.187 1297.1495 26000 -203377.51 -8819.2834 -205071.17 -8892.7275 284.23618 284.23618 22822.439 22822.439 2030.785 2057.6929 Loop time of 339.954 on 1 procs for 1000 steps with 2000 atoms Performance: 0.254 ns/day, 94.432 hours/ns, 2.942 timesteps/s 84.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 286.44 | 286.44 | 286.44 | 0.0 | 84.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098487 | 0.098487 | 0.098487 | 0.0 | 0.03 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 53.398 | 53.398 | 53.398 | 0.0 | 15.71 Other | | 0.01928 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 874634 ave 874634 max 874634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 874634 Ave neighs/atom = 437.317 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.083854036669, Press = 2.26728626862033 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 446.1 | 446.1 | 446.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -203377.51 -8819.2834 -205071.17 -8892.7275 284.23618 284.23618 22822.439 22822.439 2030.785 2057.6929 27000 -203277.84 -8814.9614 -205071.9 -8892.7591 301.08497 301.08497 22803.839 22803.839 3859.1757 3910.3097 Loop time of 343.07 on 1 procs for 1000 steps with 2000 atoms Performance: 0.252 ns/day, 95.297 hours/ns, 2.915 timesteps/s 82.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 289.55 | 289.55 | 289.55 | 0.0 | 84.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078924 | 0.078924 | 0.078924 | 0.0 | 0.02 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 53.425 | 53.425 | 53.425 | 0.0 | 15.57 Other | | 0.01884 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 875349 ave 875349 max 875349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 875349 Ave neighs/atom = 437.675 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.162817245475, Press = 1.06320577446556 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 446.1 | 446.1 | 446.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -203277.84 -8814.9614 -205071.9 -8892.7591 301.08497 301.08497 22803.839 22803.839 3859.1757 3910.3097 28000 -203367.07 -8818.8307 -205025.33 -8890.7399 278.29585 278.29585 22825.836 22825.836 1619.7638 1641.2256 Loop time of 348.228 on 1 procs for 1000 steps with 2000 atoms Performance: 0.248 ns/day, 96.730 hours/ns, 2.872 timesteps/s 82.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 294 | 294 | 294 | 0.0 | 84.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085369 | 0.085369 | 0.085369 | 0.0 | 0.02 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 54.108 | 54.108 | 54.108 | 0.0 | 15.54 Other | | 0.03206 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 875910 ave 875910 max 875910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 875910 Ave neighs/atom = 437.955 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.263016391951, Press = -1.61089522036213 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 446.1 | 446.1 | 446.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -203367.07 -8818.8307 -205025.33 -8890.7399 278.29585 278.29585 22825.836 22825.836 1619.7638 1641.2256 29000 -203301.84 -8816.0021 -205040.16 -8891.383 291.73164 291.73164 22862.179 22862.179 -491.00992 -497.5158 Loop time of 344.801 on 1 procs for 1000 steps with 2000 atoms Performance: 0.251 ns/day, 95.778 hours/ns, 2.900 timesteps/s 83.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 291.57 | 291.57 | 291.57 | 0.0 | 84.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11836 | 0.11836 | 0.11836 | 0.0 | 0.03 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 53.098 | 53.098 | 53.098 | 0.0 | 15.40 Other | | 0.0188 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 875277 ave 875277 max 875277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 875277 Ave neighs/atom = 437.639 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.323334325178, Press = -1.78335208346492 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 446 | 446 | 446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -203301.84 -8816.0021 -205040.16 -8891.383 291.73164 291.73164 22862.179 22862.179 -491.00992 -497.5158 30000 -203286.17 -8815.3228 -205077.36 -8892.996 300.60337 300.60337 22861.128 22861.128 -399.51565 -404.80924 Loop time of 352.237 on 1 procs for 1000 steps with 2000 atoms Performance: 0.245 ns/day, 97.843 hours/ns, 2.839 timesteps/s 81.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 297.7 | 297.7 | 297.7 | 0.0 | 84.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071945 | 0.071945 | 0.071945 | 0.0 | 0.02 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 54.446 | 54.446 | 54.446 | 0.0 | 15.46 Other | | 0.01896 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 873714 ave 873714 max 873714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 873714 Ave neighs/atom = 436.857 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.323078786228, Press = -0.357419769281999 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 446 | 446 | 446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -203286.17 -8815.3228 -205077.36 -8892.996 300.60337 300.60337 22861.128 22861.128 -399.51565 -404.80924 31000 -203347.73 -8817.9922 -205133.77 -8895.4423 299.73963 299.73963 22880.137 22880.137 -1644.4309 -1666.2196 Loop time of 338.314 on 1 procs for 1000 steps with 2000 atoms Performance: 0.255 ns/day, 93.976 hours/ns, 2.956 timesteps/s 84.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 286.27 | 286.27 | 286.27 | 0.0 | 84.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071496 | 0.071496 | 0.071496 | 0.0 | 0.02 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 51.949 | 51.949 | 51.949 | 0.0 | 15.36 Other | | 0.02007 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 873681 ave 873681 max 873681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 873681 Ave neighs/atom = 436.841 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.421361238431, Press = -0.41880975008851 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 446 | 446 | 446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -203347.73 -8817.9922 -205133.77 -8895.4423 299.73963 299.73963 22880.137 22880.137 -1644.4309 -1666.2196 32000 -203268.67 -8814.5638 -204990.3 -8889.2207 288.92974 288.92974 22891.521 22891.521 -2695.4909 -2731.2062 Loop time of 332.852 on 1 procs for 1000 steps with 2000 atoms Performance: 0.260 ns/day, 92.459 hours/ns, 3.004 timesteps/s 85.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 281.11 | 281.11 | 281.11 | 0.0 | 84.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10454 | 0.10454 | 0.10454 | 0.0 | 0.03 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 51.614 | 51.614 | 51.614 | 0.0 | 15.51 Other | | 0.01872 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 872971 ave 872971 max 872971 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 872971 Ave neighs/atom = 436.486 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.473564511645, Press = 3.33978642120815 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 446 | 446 | 446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -203268.67 -8814.5638 -204990.3 -8889.2207 288.92974 288.92974 22891.521 22891.521 -2695.4909 -2731.2062 33000 -203315.06 -8816.5755 -205086.07 -8893.3735 297.21635 297.21635 22837.551 22837.551 1111.005 1125.7258 Loop time of 342.754 on 1 procs for 1000 steps with 2000 atoms Performance: 0.252 ns/day, 95.209 hours/ns, 2.918 timesteps/s 83.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 289.36 | 289.36 | 289.36 | 0.0 | 84.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094708 | 0.094708 | 0.094708 | 0.0 | 0.03 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 53.278 | 53.278 | 53.278 | 0.0 | 15.54 Other | | 0.01911 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 872711 ave 872711 max 872711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 872711 Ave neighs/atom = 436.356 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.428612584735, Press = 2.8494459850904 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 446.1 | 446.1 | 446.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -203315.06 -8816.5755 -205086.07 -8893.3735 297.21635 297.21635 22837.551 22837.551 1111.005 1125.7258 34000 -203404.05 -8820.4344 -205140.91 -8895.7516 291.48547 291.48547 22836.07 22836.07 1259.53 1276.2188 Loop time of 343.415 on 1 procs for 1000 steps with 2000 atoms Performance: 0.252 ns/day, 95.393 hours/ns, 2.912 timesteps/s 83.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 289.52 | 289.52 | 289.52 | 0.0 | 84.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11112 | 0.11112 | 0.11112 | 0.0 | 0.03 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 53.766 | 53.766 | 53.766 | 0.0 | 15.66 Other | | 0.01885 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 874868 ave 874868 max 874868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 874868 Ave neighs/atom = 437.434 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.370863739436, Press = 1.29557496908333 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 446.1 | 446.1 | 446.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -203404.05 -8820.4344 -205140.91 -8895.7516 291.48547 291.48547 22836.07 22836.07 1259.53 1276.2188 35000 -203343.69 -8817.8167 -205045.96 -8891.6342 285.68136 285.68136 22822.602 22822.602 1925.3502 1950.8611 Loop time of 320.233 on 1 procs for 1000 steps with 2000 atoms Performance: 0.270 ns/day, 88.954 hours/ns, 3.123 timesteps/s 88.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 270.35 | 270.35 | 270.35 | 0.0 | 84.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070807 | 0.070807 | 0.070807 | 0.0 | 0.02 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 49.789 | 49.789 | 49.789 | 0.0 | 15.55 Other | | 0.01856 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 874639 ave 874639 max 874639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 874639 Ave neighs/atom = 437.32 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.266051944751, Press = 1.17624273630583 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 446.1 | 446.1 | 446.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -203343.69 -8817.8167 -205045.96 -8891.6342 285.68136 285.68136 22822.602 22822.602 1925.3502 1950.8611 36000 -203388.02 -8819.7391 -205140.33 -8895.7266 294.0796 294.0796 22802.449 22802.449 3574.6086 3621.9722 Loop time of 313.777 on 1 procs for 1000 steps with 2000 atoms Performance: 0.275 ns/day, 87.160 hours/ns, 3.187 timesteps/s 90.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 265.01 | 265.01 | 265.01 | 0.0 | 84.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071527 | 0.071527 | 0.071527 | 0.0 | 0.02 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 48.681 | 48.681 | 48.681 | 0.0 | 15.51 Other | | 0.01867 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 875344 ave 875344 max 875344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 875344 Ave neighs/atom = 437.672 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.259616725844, Press = -1.49713979940135 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 446.1 | 446.1 | 446.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -203388.02 -8819.7391 -205140.33 -8895.7266 294.0796 294.0796 22802.449 22802.449 3574.6086 3621.9722 37000 -203324.33 -8816.9773 -205098.62 -8893.9179 297.76792 297.76792 22853.581 22853.581 134.86014 136.64704 Loop time of 309.514 on 1 procs for 1000 steps with 2000 atoms Performance: 0.279 ns/day, 85.976 hours/ns, 3.231 timesteps/s 91.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 261.32 | 261.32 | 261.32 | 0.0 | 84.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070906 | 0.070906 | 0.070906 | 0.0 | 0.02 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 48.104 | 48.104 | 48.104 | 0.0 | 15.54 Other | | 0.01859 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 876000 ave 876000 max 876000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 876000 Ave neighs/atom = 438 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.230026614949, Press = -2.81903949219006 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 446 | 446 | 446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -203324.33 -8816.9773 -205098.62 -8893.9179 297.76792 297.76792 22853.581 22853.581 134.86014 136.64704 38000 -203361.53 -8818.5906 -205131.78 -8895.356 297.08974 297.08974 22864.442 22864.442 -787.90047 -798.34015 Loop time of 314.572 on 1 procs for 1000 steps with 2000 atoms Performance: 0.275 ns/day, 87.381 hours/ns, 3.179 timesteps/s 90.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 265.77 | 265.77 | 265.77 | 0.0 | 84.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096864 | 0.096864 | 0.096864 | 0.0 | 0.03 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 48.69 | 48.69 | 48.69 | 0.0 | 15.48 Other | | 0.01869 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 873729 ave 873729 max 873729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 873729 Ave neighs/atom = 436.865 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.144528087985, Press = -0.865644245854331 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 446 | 446 | 446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -203361.53 -8818.5906 -205131.78 -8895.356 297.08974 297.08974 22864.442 22864.442 -787.90047 -798.34015 39000 -203390.22 -8819.8346 -205083.28 -8893.2528 284.13571 284.13571 22881.25 22881.25 -2145.1781 -2173.6017 Loop time of 314.159 on 1 procs for 1000 steps with 2000 atoms Performance: 0.275 ns/day, 87.266 hours/ns, 3.183 timesteps/s 90.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 265.16 | 265.16 | 265.16 | 0.0 | 84.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083481 | 0.083481 | 0.083481 | 0.0 | 0.03 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 48.891 | 48.891 | 48.891 | 0.0 | 15.56 Other | | 0.02008 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 873338 ave 873338 max 873338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 873338 Ave neighs/atom = 436.669 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.151018083289, Press = -0.384518768466737 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 446 | 446 | 446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -203390.22 -8819.8346 -205083.28 -8893.2528 284.13571 284.13571 22881.25 22881.25 -2145.1781 -2173.6017 40000 -203293.78 -8815.6526 -205092.54 -8893.654 301.8735 301.8735 22871.9 22871.9 -1135.2985 -1150.3412 Loop time of 310.029 on 1 procs for 1000 steps with 2000 atoms Performance: 0.279 ns/day, 86.119 hours/ns, 3.226 timesteps/s 91.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 261.51 | 261.51 | 261.51 | 0.0 | 84.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075478 | 0.075478 | 0.075478 | 0.0 | 0.02 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 48.42 | 48.42 | 48.42 | 0.0 | 15.62 Other | | 0.01881 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 872864 ave 872864 max 872864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 872864 Ave neighs/atom = 436.432 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.132582892779, Press = 1.45331182436641 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 446 | 446 | 446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -203293.78 -8815.6526 -205092.54 -8893.654 301.8735 301.8735 22871.9 22871.9 -1135.2985 -1150.3412 41000 -203326.25 -8817.0607 -205018.34 -8890.4364 283.9713 283.9713 22843.646 22843.646 249.98421 253.2965 Loop time of 307.097 on 1 procs for 1000 steps with 2000 atoms Performance: 0.281 ns/day, 85.305 hours/ns, 3.256 timesteps/s 92.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 259.46 | 259.46 | 259.46 | 0.0 | 84.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070189 | 0.070189 | 0.070189 | 0.0 | 0.02 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 47.553 | 47.553 | 47.553 | 0.0 | 15.48 Other | | 0.01846 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 872946 ave 872946 max 872946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 872946 Ave neighs/atom = 436.473 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.110318392288, Press = 0.671485272406399 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 446 | 446 | 446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -203326.25 -8817.0607 -205018.34 -8890.4364 283.9713 283.9713 22843.646 22843.646 249.98421 253.2965 42000 -203359.88 -8818.5191 -205100.4 -8893.9952 292.10045 292.10045 22855.198 22855.198 -214.57922 -217.4224 Loop time of 315.321 on 1 procs for 1000 steps with 2000 atoms Performance: 0.274 ns/day, 87.589 hours/ns, 3.171 timesteps/s 90.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 265.91 | 265.91 | 265.91 | 0.0 | 84.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084175 | 0.084175 | 0.084175 | 0.0 | 0.03 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 49.298 | 49.298 | 49.298 | 0.0 | 15.63 Other | | 0.02895 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 874353 ave 874353 max 874353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 874353 Ave neighs/atom = 437.176 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.150649975327, Press = 0.324720680128158 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 446 | 446 | 446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -203359.88 -8818.5191 -205100.4 -8893.9952 292.10045 292.10045 22855.198 22855.198 -214.57922 -217.4224 43000 -203261.99 -8814.2742 -205051.73 -8891.8847 300.36067 300.36067 22845.324 22845.324 550.48601 557.77995 Loop time of 310.626 on 1 procs for 1000 steps with 2000 atoms Performance: 0.278 ns/day, 86.285 hours/ns, 3.219 timesteps/s 91.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 261.92 | 261.92 | 261.92 | 0.0 | 84.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070633 | 0.070633 | 0.070633 | 0.0 | 0.02 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 48.613 | 48.613 | 48.613 | 0.0 | 15.65 Other | | 0.01911 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 873396 ave 873396 max 873396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 873396 Ave neighs/atom = 436.698 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.21208122681, Press = 0.570230953694502 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 446 | 446 | 446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -203261.99 -8814.2742 -205051.73 -8891.8847 300.36067 300.36067 22845.324 22845.324 550.48601 557.77995 44000 -203327.81 -8817.1281 -205103.83 -8894.1436 298.05778 298.05778 22839.313 22839.313 972.68212 985.57016 Loop time of 311.871 on 1 procs for 1000 steps with 2000 atoms Performance: 0.277 ns/day, 86.631 hours/ns, 3.206 timesteps/s 91.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 263.63 | 263.63 | 263.63 | 0.0 | 84.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071048 | 0.071048 | 0.071048 | 0.0 | 0.02 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 48.156 | 48.156 | 48.156 | 0.0 | 15.44 Other | | 0.01887 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 874093 ave 874093 max 874093 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 874093 Ave neighs/atom = 437.046 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.233336636381, Press = -0.649268239915099 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 446 | 446 | 446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -203327.81 -8817.1281 -205103.83 -8894.1436 298.05778 298.05778 22839.313 22839.313 972.68212 985.57016 45000 -203342.21 -8817.7528 -205063.58 -8892.3986 288.88669 288.88669 22875.06 22875.06 -1783.0974 -1806.7235 Loop time of 320.262 on 1 procs for 1000 steps with 2000 atoms Performance: 0.270 ns/day, 88.962 hours/ns, 3.122 timesteps/s 88.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 270.51 | 270.51 | 270.51 | 0.0 | 84.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081334 | 0.081334 | 0.081334 | 0.0 | 0.03 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 49.657 | 49.657 | 49.657 | 0.0 | 15.51 Other | | 0.01845 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 874211 ave 874211 max 874211 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 874211 Ave neighs/atom = 437.106 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.247890775467, Press = -2.03484330675001 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 446 | 446 | 446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -203342.21 -8817.7528 -205063.58 -8892.3986 288.88669 288.88669 22875.06 22875.06 -1783.0974 -1806.7235 46000 -203251.38 -8813.8141 -205025.76 -8890.7582 297.78168 297.78168 22897.023 22897.023 -3264.9277 -3308.188 Loop time of 305.673 on 1 procs for 1000 steps with 2000 atoms Performance: 0.283 ns/day, 84.909 hours/ns, 3.271 timesteps/s 92.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 258.24 | 258.24 | 258.24 | 0.0 | 84.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072195 | 0.072195 | 0.072195 | 0.0 | 0.02 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 47.346 | 47.346 | 47.346 | 0.0 | 15.49 Other | | 0.01843 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 872827 ave 872827 max 872827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 872827 Ave neighs/atom = 436.413 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.275229896635, Press = -0.899544848572041 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 446 | 446 | 446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -203251.38 -8813.8141 -205025.76 -8890.7582 297.78168 297.78168 22897.023 22897.023 -3264.9277 -3308.188 47000 -203345.22 -8817.8831 -205097.44 -8893.8668 294.06454 294.06454 22896.441 22896.441 -3058.8804 -3099.4106 Loop time of 282.836 on 1 procs for 1000 steps with 2000 atoms Performance: 0.305 ns/day, 78.566 hours/ns, 3.536 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 238.65 | 238.65 | 238.65 | 0.0 | 84.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070353 | 0.070353 | 0.070353 | 0.0 | 0.02 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 44.093 | 44.093 | 44.093 | 0.0 | 15.59 Other | | 0.01837 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 872384 ave 872384 max 872384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 872384 Ave neighs/atom = 436.192 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.297162579499, Press = 0.324330504749514 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 446 | 446 | 446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -203345.22 -8817.8831 -205097.44 -8893.8668 294.06454 294.06454 22896.441 22896.441 -3058.8804 -3099.4106 48000 -203245.56 -8813.5616 -205048.01 -8891.7232 302.49357 302.49357 22869.252 22869.252 -1024.9457 -1038.5262 Loop time of 282.479 on 1 procs for 1000 steps with 2000 atoms Performance: 0.306 ns/day, 78.466 hours/ns, 3.540 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 238.41 | 238.41 | 238.41 | 0.0 | 84.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069597 | 0.069597 | 0.069597 | 0.0 | 0.02 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 43.979 | 43.979 | 43.979 | 0.0 | 15.57 Other | | 0.01839 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 871754 ave 871754 max 871754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 871754 Ave neighs/atom = 435.877 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.334112212198, Press = 1.48915410368347 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 446 | 446 | 446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -203245.56 -8813.5616 -205048.01 -8891.7232 302.49357 302.49357 22869.252 22869.252 -1024.9457 -1038.5262 49000 -203346.01 -8817.9173 -205034.54 -8891.1391 283.37589 283.37589 22846.733 22846.733 317.52136 321.72852 Loop time of 281.285 on 1 procs for 1000 steps with 2000 atoms Performance: 0.307 ns/day, 78.135 hours/ns, 3.555 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 237.32 | 237.32 | 237.32 | 0.0 | 84.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069542 | 0.069542 | 0.069542 | 0.0 | 0.02 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 43.882 | 43.882 | 43.882 | 0.0 | 15.60 Other | | 0.01845 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 872865 ave 872865 max 872865 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 872865 Ave neighs/atom = 436.433 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.327948679058, Press = 1.00977395528991 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 446 | 446 | 446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -203346.01 -8817.9173 -205034.54 -8891.1391 283.37589 283.37589 22846.733 22846.733 317.52136 321.72852 50000 -203421.66 -8821.198 -205156.98 -8896.4485 291.22711 291.22711 22844.432 22844.432 703.26233 712.58056 Loop time of 282.433 on 1 procs for 1000 steps with 2000 atoms Performance: 0.306 ns/day, 78.454 hours/ns, 3.541 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 238.2 | 238.2 | 238.2 | 0.0 | 84.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069794 | 0.069794 | 0.069794 | 0.0 | 0.02 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 44.143 | 44.143 | 44.143 | 0.0 | 15.63 Other | | 0.01845 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 873829 ave 873829 max 873829 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 873829 Ave neighs/atom = 436.914 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.304268813909, Press = 0.740628868274127 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 446 | 446 | 446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -203421.66 -8821.198 -205156.98 -8896.4485 291.22711 291.22711 22844.432 22844.432 703.26233 712.58056 51000 -203302.63 -8816.0363 -205051.89 -8891.8913 293.5668 293.5668 22818.318 22818.318 2233.6436 2263.2394 Loop time of 282.24 on 1 procs for 1000 steps with 2000 atoms Performance: 0.306 ns/day, 78.400 hours/ns, 3.543 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 238.08 | 238.08 | 238.08 | 0.0 | 84.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070149 | 0.070149 | 0.070149 | 0.0 | 0.02 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 44.076 | 44.076 | 44.076 | 0.0 | 15.62 Other | | 0.01828 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 873575 ave 873575 max 873575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 873575 Ave neighs/atom = 436.788 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.259843128793, Press = 0.996147496209995 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 446.1 | 446.1 | 446.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -203302.63 -8816.0363 -205051.89 -8891.8913 293.5668 293.5668 22818.318 22818.318 2233.6436 2263.2394 52000 -203376.54 -8819.2415 -205125.04 -8895.0634 293.43883 293.43883 22815.786 22815.786 2591.3357 2625.6709 Loop time of 281.309 on 1 procs for 1000 steps with 2000 atoms Performance: 0.307 ns/day, 78.141 hours/ns, 3.555 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 237.38 | 237.38 | 237.38 | 0.0 | 84.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068955 | 0.068955 | 0.068955 | 0.0 | 0.02 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 43.84 | 43.84 | 43.84 | 0.0 | 15.58 Other | | 0.01801 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 875073 ave 875073 max 875073 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 875073 Ave neighs/atom = 437.536 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.210864831049, Press = -0.688393679420855 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 446.1 | 446.1 | 446.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -203376.54 -8819.2415 -205125.04 -8895.0634 293.43883 293.43883 22815.786 22815.786 2591.3357 2625.6709 53000 -203285.35 -8815.2871 -205080.52 -8893.1331 301.2722 301.2722 22854.08 22854.08 -68.694805 -69.605011 Loop time of 282.165 on 1 procs for 1000 steps with 2000 atoms Performance: 0.306 ns/day, 78.379 hours/ns, 3.544 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 237.98 | 237.98 | 237.98 | 0.0 | 84.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068883 | 0.068883 | 0.068883 | 0.0 | 0.02 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 44.098 | 44.098 | 44.098 | 0.0 | 15.63 Other | | 0.01796 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 875116 ave 875116 max 875116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 875116 Ave neighs/atom = 437.558 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.200062965696, Press = -0.865823450004918 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 446 | 446 | 446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -203285.35 -8815.2871 -205080.52 -8893.1331 301.2722 301.2722 22854.08 22854.08 -68.694805 -69.605011 54000 -203384.3 -8819.578 -205058.44 -8892.1755 280.95975 280.95975 22871.36 22871.36 -1671.4611 -1693.6079 Loop time of 283.582 on 1 procs for 1000 steps with 2000 atoms Performance: 0.305 ns/day, 78.773 hours/ns, 3.526 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 239.34 | 239.34 | 239.34 | 0.0 | 84.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070122 | 0.070122 | 0.070122 | 0.0 | 0.02 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 44.155 | 44.155 | 44.155 | 0.0 | 15.57 Other | | 0.01845 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 873587 ave 873587 max 873587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 873587 Ave neighs/atom = 436.793 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.187889155211, Press = -0.523130249497294 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 446 | 446 | 446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -203384.3 -8819.578 -205058.44 -8892.1755 280.95975 280.95975 22871.36 22871.36 -1671.4611 -1693.6079 55000 -203300.75 -8815.9547 -205079.21 -8893.0763 298.46848 298.46848 22906.238 22906.238 -3612.1335 -3659.9943 Loop time of 282.282 on 1 procs for 1000 steps with 2000 atoms Performance: 0.306 ns/day, 78.412 hours/ns, 3.543 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 238.26 | 238.26 | 238.26 | 0.0 | 84.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069982 | 0.069982 | 0.069982 | 0.0 | 0.02 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 43.929 | 43.929 | 43.929 | 0.0 | 15.56 Other | | 0.01872 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 872785 ave 872785 max 872785 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 872785 Ave neighs/atom = 436.392 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T293.15.out" else "print 'not_converged' file output/vol_T293.15.out" print '${V}' file output/vol_T293.15.out 22852.9823315093 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0