# 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 ${latticeconst_converted} lattice bcc 2.83671316504478 Lattice spacing in x,y,z = 2.83671 2.83671 2.83671 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (28.3671 28.3671 28.3671) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000339031 secs variable mass_converted equal 55.845*${_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-XXXXXX8flw9Q/lmp_control safezone 2.0 mincap 100 pair_coeff * * /tmp/kim-simulator-model-parameter-file-directory-XXXXXX8flw9Q/ffield.reax.Fe_O_C_H Fe Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXX8flw9Q/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 ${timestep_converted} timestep 1 variable temp_converted equal 253.15*${_u_temperature} variable temp_converted equal 253.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1000 variable press_converted equal 0.0*${_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 253.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 100 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 100 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 100 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 100 iso 0 0 1000 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "253.15 - 0.2" variable T_up equal "253.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 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 -205363.98 -8905.4251 -206872.41 -8970.8368 253.15 253.15 22826.865 22826.865 3020.7172 3060.7417 1000 -203830.95 -8838.9467 -205334.1 -8904.1293 252.26344 252.26344 22851.531 22851.531 67.428355 68.321781 Loop time of 363.356 on 1 procs for 1000 steps with 2000 atoms Performance: 0.238 ns/day, 100.932 hours/ns, 2.752 timesteps/s 77.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 306.99 | 306.99 | 306.99 | 0.0 | 84.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10313 | 0.10313 | 0.10313 | 0.0 | 0.03 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 56.247 | 56.247 | 56.247 | 0.0 | 15.48 Other | | 0.02013 | | | 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 446 | 446 | 446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -203830.95 -8838.9467 -205334.1 -8904.1293 252.26344 252.26344 22851.531 22851.531 67.428355 68.321781 2000 -203783.5 -8836.8888 -205294.55 -8902.4144 253.59055 253.59055 22855.485 22855.485 -203.82497 -206.52565 Loop time of 372.68 on 1 procs for 1000 steps with 2000 atoms Performance: 0.232 ns/day, 103.522 hours/ns, 2.683 timesteps/s 76.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 315.44 | 315.44 | 315.44 | 0.0 | 84.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10184 | 0.10184 | 0.10184 | 0.0 | 0.03 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 57.121 | 57.121 | 57.121 | 0.0 | 15.33 Other | | 0.0191 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 873019 ave 873019 max 873019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 873019 Ave neighs/atom = 436.51 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 446 | 446 | 446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -203783.5 -8836.8888 -205294.55 -8902.4144 253.59055 253.59055 22855.485 22855.485 -203.82497 -206.52565 3000 -203852.42 -8839.8774 -205366.98 -8905.5552 254.1797 254.1797 22844.56 22844.56 612.68801 620.80613 Loop time of 369.145 on 1 procs for 1000 steps with 2000 atoms Performance: 0.234 ns/day, 102.540 hours/ns, 2.709 timesteps/s 77.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 312.18 | 312.18 | 312.18 | 0.0 | 84.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080688 | 0.080688 | 0.080688 | 0.0 | 0.02 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.00 Modify | 56.867 | 56.867 | 56.867 | 0.0 | 15.41 Other | | 0.02176 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 872793 ave 872793 max 872793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 872793 Ave neighs/atom = 436.397 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 446 | 446 | 446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -203852.42 -8839.8774 -205366.98 -8905.5552 254.1797 254.1797 22844.56 22844.56 612.68801 620.80613 4000 -203788.07 -8837.0872 -205238.4 -8899.9793 243.39926 243.39926 22891.2 22891.2 -3248.6096 -3291.6537 Loop time of 380.51 on 1 procs for 1000 steps with 2000 atoms Performance: 0.227 ns/day, 105.697 hours/ns, 2.628 timesteps/s 75.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 320.81 | 320.81 | 320.81 | 0.0 | 84.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087051 | 0.087051 | 0.087051 | 0.0 | 0.02 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 59.593 | 59.593 | 59.593 | 0.0 | 15.66 Other | | 0.01938 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 872795 ave 872795 max 872795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 872795 Ave neighs/atom = 436.397 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 446 | 446 | 446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -203788.07 -8837.0872 -205238.4 -8899.9793 243.39926 243.39926 22891.2 22891.2 -3248.6096 -3291.6537 5000 -203853.63 -8839.9299 -205393.53 -8906.7065 258.43233 258.43233 22841.008 22841.008 644.85162 653.3959 Loop time of 372.589 on 1 procs for 1000 steps with 2000 atoms Performance: 0.232 ns/day, 103.497 hours/ns, 2.684 timesteps/s 76.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 314.33 | 314.33 | 314.33 | 0.0 | 84.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086995 | 0.086995 | 0.086995 | 0.0 | 0.02 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.00 Modify | 58.137 | 58.137 | 58.137 | 0.0 | 15.60 Other | | 0.03182 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 872015 ave 872015 max 872015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 872015 Ave neighs/atom = 436.007 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 248.166043387655, Press = -738.244496225496 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 446 | 446 | 446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -203853.63 -8839.9299 -205393.53 -8906.7065 258.43233 258.43233 22841.008 22841.008 644.85162 653.3959 6000 -203803.2 -8837.7431 -205349.73 -8904.8069 259.54361 259.54361 22854.659 22854.659 -130.35555 -132.08276 Loop time of 367.126 on 1 procs for 1000 steps with 2000 atoms Performance: 0.235 ns/day, 101.979 hours/ns, 2.724 timesteps/s 77.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 309.76 | 309.76 | 309.76 | 0.0 | 84.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088324 | 0.088324 | 0.088324 | 0.0 | 0.02 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 57.244 | 57.244 | 57.244 | 0.0 | 15.59 Other | | 0.03232 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 873228 ave 873228 max 873228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 873228 Ave neighs/atom = 436.614 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.3632462165, Press = 18.2290597039711 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 446 | 446 | 446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -203803.2 -8837.7431 -205349.73 -8904.8069 259.54361 259.54361 22854.659 22854.659 -130.35555 -132.08276 7000 -203865.28 -8840.4353 -205423.39 -8908.0011 261.4868 261.4868 22870.956 22870.956 -1343.9565 -1361.764 Loop time of 366.014 on 1 procs for 1000 steps with 2000 atoms Performance: 0.236 ns/day, 101.671 hours/ns, 2.732 timesteps/s 77.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 308.93 | 308.93 | 308.93 | 0.0 | 84.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12446 | 0.12446 | 0.12446 | 0.0 | 0.03 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 56.941 | 56.941 | 56.941 | 0.0 | 15.56 Other | | 0.01922 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 872569 ave 872569 max 872569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 872569 Ave neighs/atom = 436.284 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.573001059875, Press = -14.8279639599123 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 446 | 446 | 446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -203865.28 -8840.4353 -205423.39 -8908.0011 261.4868 261.4868 22870.956 22870.956 -1343.9565 -1361.764 8000 -203818.12 -8838.3902 -205414.92 -8907.6339 267.9801 267.9801 22852.79 22852.79 244.54456 247.78477 Loop time of 371.436 on 1 procs for 1000 steps with 2000 atoms Performance: 0.233 ns/day, 103.177 hours/ns, 2.692 timesteps/s 76.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 314.02 | 314.02 | 314.02 | 0.0 | 84.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074629 | 0.074629 | 0.074629 | 0.0 | 0.02 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 57.309 | 57.309 | 57.309 | 0.0 | 15.43 Other | | 0.03173 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 871993 ave 871993 max 871993 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 871993 Ave neighs/atom = 435.997 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 251.944122295703, Press = -11.8131928426989 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 446 | 446 | 446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -203818.12 -8838.3902 -205414.92 -8907.6339 267.9801 267.9801 22852.79 22852.79 244.54456 247.78477 9000 -203837.58 -8839.2339 -205363.65 -8905.4106 256.11073 256.11073 22849.406 22849.406 163.80686 165.9773 Loop time of 366.861 on 1 procs for 1000 steps with 2000 atoms Performance: 0.236 ns/day, 101.906 hours/ns, 2.726 timesteps/s 77.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 310.08 | 310.08 | 310.08 | 0.0 | 84.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087852 | 0.087852 | 0.087852 | 0.0 | 0.02 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 56.67 | 56.67 | 56.67 | 0.0 | 15.45 Other | | 0.0189 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 872463 ave 872463 max 872463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 872463 Ave neighs/atom = 436.231 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.219554957025, Press = -1.10064919515263 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 446 | 446 | 446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -203837.58 -8839.2339 -205363.65 -8905.4106 256.11073 256.11073 22849.406 22849.406 163.80686 165.9773 10000 -203858.37 -8840.1354 -205312.47 -8903.1912 244.0328 244.0328 22886.718 22886.718 -2679.9863 -2715.4961 Loop time of 369.057 on 1 procs for 1000 steps with 2000 atoms Performance: 0.234 ns/day, 102.516 hours/ns, 2.710 timesteps/s 77.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 312.2 | 312.2 | 312.2 | 0.0 | 84.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087002 | 0.087002 | 0.087002 | 0.0 | 0.02 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 56.739 | 56.739 | 56.739 | 0.0 | 15.37 Other | | 0.03201 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 872837 ave 872837 max 872837 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 872837 Ave neighs/atom = 436.418 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.41000006659, Press = -15.257569289637 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 446 | 446 | 446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -203858.37 -8840.1354 -205312.47 -8903.1912 244.0328 244.0328 22886.718 22886.718 -2679.9863 -2715.4961 11000 -203855.75 -8840.022 -205394.1 -8906.7313 258.17174 258.17174 22800.257 22800.257 3815.9545 3866.5159 Loop time of 375.882 on 1 procs for 1000 steps with 2000 atoms Performance: 0.230 ns/day, 104.412 hours/ns, 2.660 timesteps/s 75.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 316.98 | 316.98 | 316.98 | 0.0 | 84.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12497 | 0.12497 | 0.12497 | 0.0 | 0.03 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 58.758 | 58.758 | 58.758 | 0.0 | 15.63 Other | | 0.01913 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 871587 ave 871587 max 871587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 871587 Ave neighs/atom = 435.793 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.47117329386, Press = -11.038944970487 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 446.1 | 446.1 | 446.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -203855.75 -8840.022 -205394.1 -8906.7313 258.17174 258.17174 22800.257 22800.257 3815.9545 3866.5159 12000 -203830.25 -8838.9162 -205329.5 -8903.9297 251.60896 251.60896 22845.873 22845.873 458.57414 464.65025 Loop time of 374.325 on 1 procs for 1000 steps with 2000 atoms Performance: 0.231 ns/day, 103.979 hours/ns, 2.671 timesteps/s 75.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 315.85 | 315.85 | 315.85 | 0.0 | 84.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13678 | 0.13678 | 0.13678 | 0.0 | 0.04 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 58.303 | 58.303 | 58.303 | 0.0 | 15.58 Other | | 0.03208 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 874902 ave 874902 max 874902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 874902 Ave neighs/atom = 437.451 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.134880613672, Press = 6.77404984533291 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 446 | 446 | 446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -203830.25 -8838.9162 -205329.5 -8903.9297 251.60896 251.60896 22845.873 22845.873 458.57414 464.65025 13000 -203817.5 -8838.3632 -205303.3 -8902.7937 249.35301 249.35301 22867.034 22867.034 -1185.237 -1200.9414 Loop time of 374.711 on 1 procs for 1000 steps with 2000 atoms Performance: 0.231 ns/day, 104.086 hours/ns, 2.669 timesteps/s 75.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 317.24 | 317.24 | 317.24 | 0.0 | 84.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10104 | 0.10104 | 0.10104 | 0.0 | 0.03 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 57.354 | 57.354 | 57.354 | 0.0 | 15.31 Other | | 0.01913 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 873168 ave 873168 max 873168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 873168 Ave neighs/atom = 436.584 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.181125408623, Press = -6.28483874145907 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 446 | 446 | 446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -203817.5 -8838.3632 -205303.3 -8902.7937 249.35301 249.35301 22867.034 22867.034 -1185.237 -1200.9414 14000 -203814.74 -8838.2437 -205382.34 -8906.221 263.07943 263.07943 22835.208 22835.208 1185.4685 1201.176 Loop time of 371.69 on 1 procs for 1000 steps with 2000 atoms Performance: 0.232 ns/day, 103.247 hours/ns, 2.690 timesteps/s 76.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 312.98 | 312.98 | 312.98 | 0.0 | 84.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084436 | 0.084436 | 0.084436 | 0.0 | 0.02 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 58.61 | 58.61 | 58.61 | 0.0 | 15.77 Other | | 0.01935 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 872565 ave 872565 max 872565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 872565 Ave neighs/atom = 436.283 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.241800876781, Press = -4.75783270152856 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 446 | 446 | 446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -203814.74 -8838.2437 -205382.34 -8906.221 263.07943 263.07943 22835.208 22835.208 1185.4685 1201.176 15000 -203850.35 -8839.7876 -205324.4 -8903.7087 247.3809 247.3809 22846.028 22846.028 172.11755 174.39811 Loop time of 370.641 on 1 procs for 1000 steps with 2000 atoms Performance: 0.233 ns/day, 102.956 hours/ns, 2.698 timesteps/s 76.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 313.15 | 313.15 | 313.15 | 0.0 | 84.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10053 | 0.10053 | 0.10053 | 0.0 | 0.03 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 57.355 | 57.355 | 57.355 | 0.0 | 15.47 Other | | 0.03244 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 873570 ave 873570 max 873570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 873570 Ave neighs/atom = 436.785 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.579110053156, Press = 1.64315967093519 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 446 | 446 | 446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -203850.35 -8839.7876 -205324.4 -8903.7087 247.3809 247.3809 22846.028 22846.028 172.11755 174.39811 16000 -203796.22 -8837.4406 -205354.59 -8905.0179 261.53115 261.53115 22893.929 22893.929 -2960.3657 -2999.5905 Loop time of 371.118 on 1 procs for 1000 steps with 2000 atoms Performance: 0.233 ns/day, 103.088 hours/ns, 2.695 timesteps/s 76.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 313.56 | 313.56 | 313.56 | 0.0 | 84.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10282 | 0.10282 | 0.10282 | 0.0 | 0.03 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 57.427 | 57.427 | 57.427 | 0.0 | 15.47 Other | | 0.03288 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 873291 ave 873291 max 873291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 873291 Ave neighs/atom = 436.646 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.616779099379, Press = -9.17287227527767 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 446 | 446 | 446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -203796.22 -8837.4406 -205354.59 -8905.0179 261.53115 261.53115 22893.929 22893.929 -2960.3657 -2999.5905 17000 -203864.61 -8840.406 -205285.88 -8902.0383 238.52335 238.52335 22800.127 22800.127 3329.3155 3373.4289 Loop time of 374.967 on 1 procs for 1000 steps with 2000 atoms Performance: 0.230 ns/day, 104.157 hours/ns, 2.667 timesteps/s 75.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 315.84 | 315.84 | 315.84 | 0.0 | 84.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086375 | 0.086375 | 0.086375 | 0.0 | 0.02 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 59.011 | 59.011 | 59.011 | 0.0 | 15.74 Other | | 0.03201 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 871157 ave 871157 max 871157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 871157 Ave neighs/atom = 435.579 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.428566183461, Press = -3.42149830054543 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 446.1 | 446.1 | 446.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -203864.61 -8840.406 -205285.88 -8902.0383 238.52335 238.52335 22800.127 22800.127 3329.3155 3373.4289 18000 -203818.58 -8838.41 -205353.52 -8904.9714 257.59957 257.59957 22853.379 22853.379 -162.43814 -164.59045 Loop time of 373.95 on 1 procs for 1000 steps with 2000 atoms Performance: 0.231 ns/day, 103.875 hours/ns, 2.674 timesteps/s 76.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 314.63 | 314.63 | 314.63 | 0.0 | 84.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089472 | 0.089472 | 0.089472 | 0.0 | 0.02 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 59.21 | 59.21 | 59.21 | 0.0 | 15.83 Other | | 0.01929 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 875451 ave 875451 max 875451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 875451 Ave neighs/atom = 437.726 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.454844367535, Press = 0.0150055382161306 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 446 | 446 | 446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -203818.58 -8838.41 -205353.52 -8904.9714 257.59957 257.59957 22853.379 22853.379 -162.43814 -164.59045 19000 -203823.44 -8838.621 -205333.55 -8904.1053 253.4311 253.4311 22862.223 22862.223 -611.35258 -619.453 Loop time of 367.082 on 1 procs for 1000 steps with 2000 atoms Performance: 0.235 ns/day, 101.967 hours/ns, 2.724 timesteps/s 77.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 309.86 | 309.86 | 309.86 | 0.0 | 84.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12424 | 0.12424 | 0.12424 | 0.0 | 0.03 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 57.076 | 57.076 | 57.076 | 0.0 | 15.55 Other | | 0.01911 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 872922 ave 872922 max 872922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 872922 Ave neighs/atom = 436.461 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.354128351299, Press = -4.69694132400036 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 446 | 446 | 446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -203823.44 -8838.621 -205333.55 -8904.1053 253.4311 253.4311 22862.223 22862.223 -611.35258 -619.453 20000 -203848.75 -8839.7185 -205303.35 -8902.7957 244.11513 244.11513 22836.332 22836.332 930.29605 942.62247 Loop time of 374.596 on 1 procs for 1000 steps with 2000 atoms Performance: 0.231 ns/day, 104.054 hours/ns, 2.670 timesteps/s 75.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 316.12 | 316.12 | 316.12 | 0.0 | 84.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087993 | 0.087993 | 0.087993 | 0.0 | 0.02 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 58.371 | 58.371 | 58.371 | 0.0 | 15.58 Other | | 0.01915 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 872400 ave 872400 max 872400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 872400 Ave neighs/atom = 436.2 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.384988062181, Press = -1.17610020065596 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 446 | 446 | 446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -203848.75 -8839.7185 -205303.35 -8902.7957 244.11513 244.11513 22836.332 22836.332 930.29605 942.62247 21000 -203722.73 -8834.2537 -205249.26 -8900.4503 256.18751 256.18751 22848.726 22848.726 -6.2143931 -6.2967338 Loop time of 336.72 on 1 procs for 1000 steps with 2000 atoms Performance: 0.257 ns/day, 93.533 hours/ns, 2.970 timesteps/s 84.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 284.92 | 284.92 | 284.92 | 0.0 | 84.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087794 | 0.087794 | 0.087794 | 0.0 | 0.03 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 51.684 | 51.684 | 51.684 | 0.0 | 15.35 Other | | 0.03189 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 873801 ave 873801 max 873801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 873801 Ave neighs/atom = 436.901 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.50555637319, Press = 0.69678494802123 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 446 | 446 | 446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -203722.73 -8834.2537 -205249.26 -8900.4503 256.18751 256.18751 22848.726 22848.726 -6.214393 -6.2967338 22000 -203855.4 -8840.0067 -205332.61 -8904.0647 247.91142 247.91142 22880.59 22880.59 -2166.5952 -2195.3026 Loop time of 343.194 on 1 procs for 1000 steps with 2000 atoms Performance: 0.252 ns/day, 95.332 hours/ns, 2.914 timesteps/s 82.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 289 | 289 | 289 | 0.0 | 84.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10124 | 0.10124 | 0.10124 | 0.0 | 0.03 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 54.076 | 54.076 | 54.076 | 0.0 | 15.76 Other | | 0.01911 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 873488 ave 873488 max 873488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 873488 Ave neighs/atom = 436.744 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.623307265749, Press = -4.40213883235272 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 446 | 446 | 446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -203855.4 -8840.0067 -205332.61 -8904.0647 247.91142 247.91142 22880.59 22880.59 -2166.5952 -2195.3026 23000 -203887.97 -8841.419 -205298.47 -8902.5841 236.7151 236.7151 22814.665 22814.665 2102.5038 2130.362 Loop time of 340.032 on 1 procs for 1000 steps with 2000 atoms Performance: 0.254 ns/day, 94.453 hours/ns, 2.941 timesteps/s 83.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 286.18 | 286.18 | 286.18 | 0.0 | 84.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075096 | 0.075096 | 0.075096 | 0.0 | 0.02 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 53.76 | 53.76 | 53.76 | 0.0 | 15.81 Other | | 0.01939 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 871844 ave 871844 max 871844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 871844 Ave neighs/atom = 435.922 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.678914043768, Press = -2.212192604761 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 446.1 | 446.1 | 446.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -203887.97 -8841.419 -205298.47 -8902.5841 236.7151 236.7151 22814.665 22814.665 2102.5038 2130.362 24000 -203807.06 -8837.9106 -205348.37 -8904.7482 258.66843 258.66843 22852.544 22852.544 -173.24195 -175.5374 Loop time of 335.586 on 1 procs for 1000 steps with 2000 atoms Performance: 0.257 ns/day, 93.218 hours/ns, 2.980 timesteps/s 84.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 282.97 | 282.97 | 282.97 | 0.0 | 84.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086523 | 0.086523 | 0.086523 | 0.0 | 0.03 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 52.51 | 52.51 | 52.51 | 0.0 | 15.65 Other | | 0.01897 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 874768 ave 874768 max 874768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 874768 Ave neighs/atom = 437.384 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.599556638822, Press = 0.67066304003319 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 446 | 446 | 446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -203807.06 -8837.9106 -205348.37 -8904.7482 258.66843 258.66843 22852.544 22852.544 -173.24195 -175.5374 25000 -203880.07 -8841.0767 -205367.15 -8905.5623 249.56601 249.56601 22863.032 22863.032 -926.1781 -938.44996 Loop time of 340.243 on 1 procs for 1000 steps with 2000 atoms Performance: 0.254 ns/day, 94.512 hours/ns, 2.939 timesteps/s 83.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 286.54 | 286.54 | 286.54 | 0.0 | 84.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075515 | 0.075515 | 0.075515 | 0.0 | 0.02 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 53.607 | 53.607 | 53.607 | 0.0 | 15.76 Other | | 0.01917 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 872950 ave 872950 max 872950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 872950 Ave neighs/atom = 436.475 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.54462368079, Press = -3.4295997659082 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 446 | 446 | 446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -203880.07 -8841.0767 -205367.15 -8905.5623 249.56601 249.56601 22863.032 22863.032 -926.1781 -938.44996 26000 -203792.39 -8837.2743 -205322.19 -8903.6127 256.7367 256.7367 22824.122 22824.122 1928.1454 1953.6933 Loop time of 343.433 on 1 procs for 1000 steps with 2000 atoms Performance: 0.252 ns/day, 95.398 hours/ns, 2.912 timesteps/s 82.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 289.58 | 289.58 | 289.58 | 0.0 | 84.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079716 | 0.079716 | 0.079716 | 0.0 | 0.02 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 53.755 | 53.755 | 53.755 | 0.0 | 15.65 Other | | 0.0187 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 872147 ave 872147 max 872147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 872147 Ave neighs/atom = 436.074 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.574111809683, Press = -1.10914937649832 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 446.1 | 446.1 | 446.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -203792.39 -8837.2743 -205322.19 -8903.6127 256.7367 256.7367 22824.122 22824.122 1928.1454 1953.6933 27000 -203845.38 -8839.5722 -205347.3 -8904.7018 252.05832 252.05832 22856.968 22856.968 -374.16331 -379.12098 Loop time of 335.633 on 1 procs for 1000 steps with 2000 atoms Performance: 0.257 ns/day, 93.231 hours/ns, 2.979 timesteps/s 84.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 282.98 | 282.98 | 282.98 | 0.0 | 84.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087135 | 0.087135 | 0.087135 | 0.0 | 0.03 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 52.542 | 52.542 | 52.542 | 0.0 | 15.65 Other | | 0.01912 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 874422 ave 874422 max 874422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 874422 Ave neighs/atom = 437.211 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.626099714114, Press = -1.67515040532546 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 446 | 446 | 446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -203845.38 -8839.5722 -205347.3 -8904.7018 252.05832 252.05832 22856.968 22856.968 -374.16331 -379.12098 28000 -203785.58 -8836.9792 -205318.03 -8903.4322 257.17977 257.17977 22847.817 22847.817 218.70306 221.60087 Loop time of 343.464 on 1 procs for 1000 steps with 2000 atoms Performance: 0.252 ns/day, 95.407 hours/ns, 2.912 timesteps/s 82.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 289.31 | 289.31 | 289.31 | 0.0 | 84.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074738 | 0.074738 | 0.074738 | 0.0 | 0.02 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 54.055 | 54.055 | 54.055 | 0.0 | 15.74 Other | | 0.01917 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 872888 ave 872888 max 872888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 872888 Ave neighs/atom = 436.444 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.66007876155, Press = -2.84705747281493 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 446 | 446 | 446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -203785.58 -8836.9792 -205318.03 -8903.4322 257.17977 257.17977 22847.817 22847.817 218.70306 221.60087 29000 -203821.87 -8838.553 -205323.45 -8903.6676 252.00032 252.00032 22820.179 22820.179 1898.966 1924.1273 Loop time of 347.706 on 1 procs for 1000 steps with 2000 atoms Performance: 0.248 ns/day, 96.585 hours/ns, 2.876 timesteps/s 81.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 293.16 | 293.16 | 293.16 | 0.0 | 84.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079439 | 0.079439 | 0.079439 | 0.0 | 0.02 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 54.448 | 54.448 | 54.448 | 0.0 | 15.66 Other | | 0.01869 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 873175 ave 873175 max 873175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 873175 Ave neighs/atom = 436.587 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.696988520001, Press = -0.194117144035365 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 446.1 | 446.1 | 446.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -203821.87 -8838.553 -205323.45 -8903.6676 252.00032 252.00032 22820.179 22820.179 1898.966 1924.1273 30000 -203808.81 -8837.9862 -205382.01 -8906.2067 264.02042 264.02042 22892.767 22892.767 -2843.8835 -2881.5649 Loop time of 338.468 on 1 procs for 1000 steps with 2000 atoms Performance: 0.255 ns/day, 94.019 hours/ns, 2.954 timesteps/s 83.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 285.06 | 285.06 | 285.06 | 0.0 | 84.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076007 | 0.076007 | 0.076007 | 0.0 | 0.02 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 53.309 | 53.309 | 53.309 | 0.0 | 15.75 Other | | 0.01912 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 874482 ave 874482 max 874482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 874482 Ave neighs/atom = 437.241 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.839462321716, Press = -1.72849479253896 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 446 | 446 | 446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -203808.81 -8837.9862 -205382.01 -8906.2067 264.02042 264.02042 22892.767 22892.767 -2843.8835 -2881.5649 31000 -203772.36 -8836.4057 -205270.63 -8901.3771 251.44614 251.44614 22829.957 22829.957 1366.793 1384.903 Loop time of 336.428 on 1 procs for 1000 steps with 2000 atoms Performance: 0.257 ns/day, 93.452 hours/ns, 2.972 timesteps/s 84.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 283.55 | 283.55 | 283.55 | 0.0 | 84.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074601 | 0.074601 | 0.074601 | 0.0 | 0.02 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 52.767 | 52.767 | 52.767 | 0.0 | 15.68 Other | | 0.04117 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 871317 ave 871317 max 871317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 871317 Ave neighs/atom = 435.659 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.865674403695, Press = -3.16511401330601 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 446 | 446 | 446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -203772.36 -8836.4057 -205270.63 -8901.3771 251.44614 251.44614 22829.957 22829.957 1366.793 1384.903 32000 -203815.02 -8838.2558 -205372.14 -8905.779 261.32167 261.32167 22841.052 22841.052 782.24394 792.60867 Loop time of 339.129 on 1 procs for 1000 steps with 2000 atoms Performance: 0.255 ns/day, 94.203 hours/ns, 2.949 timesteps/s 83.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 285.76 | 285.76 | 285.76 | 0.0 | 84.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1124 | 0.1124 | 0.1124 | 0.0 | 0.03 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 53.237 | 53.237 | 53.237 | 0.0 | 15.70 Other | | 0.01894 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 874176 ave 874176 max 874176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 874176 Ave neighs/atom = 437.088 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.868982295722, Press = -0.106541387308859 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 446 | 446 | 446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -203815.02 -8838.2558 -205372.14 -8905.779 261.32167 261.32167 22841.052 22841.052 782.24394 792.60867 33000 -203781.52 -8836.8029 -205283 -8901.9134 251.98444 251.98444 22864.418 22864.418 -1027.9084 -1041.5281 Loop time of 338.732 on 1 procs for 1000 steps with 2000 atoms Performance: 0.255 ns/day, 94.092 hours/ns, 2.952 timesteps/s 83.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 285.77 | 285.77 | 285.77 | 0.0 | 84.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079096 | 0.079096 | 0.079096 | 0.0 | 0.02 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 52.868 | 52.868 | 52.868 | 0.0 | 15.61 Other | | 0.01862 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 873618 ave 873618 max 873618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 873618 Ave neighs/atom = 436.809 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.90184082866, Press = -1.85664002334473 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 446 | 446 | 446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -203781.52 -8836.8029 -205283 -8901.9134 251.98444 251.98444 22864.418 22864.418 -1027.9084 -1041.5281 34000 -203834.09 -8839.0824 -205311.84 -8903.164 248.00207 248.00207 22834.271 22834.271 948.30825 960.87333 Loop time of 343.089 on 1 procs for 1000 steps with 2000 atoms Performance: 0.252 ns/day, 95.303 hours/ns, 2.915 timesteps/s 82.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 288.82 | 288.82 | 288.82 | 0.0 | 84.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078442 | 0.078442 | 0.078442 | 0.0 | 0.02 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 54.164 | 54.164 | 54.164 | 0.0 | 15.79 Other | | 0.03104 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 872627 ave 872627 max 872627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 872627 Ave neighs/atom = 436.313 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.915191619367, Press = -1.69160345601985 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 446 | 446 | 446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -203834.09 -8839.0824 -205311.84 -8903.164 248.00207 248.00207 22834.271 22834.271 948.30825 960.87333 35000 -203770.3 -8836.3163 -205357.12 -8905.1276 266.30668 266.30668 22857.637 22857.637 -303.26164 -307.27986 Loop time of 327.012 on 1 procs for 1000 steps with 2000 atoms Performance: 0.264 ns/day, 90.837 hours/ns, 3.058 timesteps/s 86.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 275.56 | 275.56 | 275.56 | 0.0 | 84.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074265 | 0.074265 | 0.074265 | 0.0 | 0.02 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 51.356 | 51.356 | 51.356 | 0.0 | 15.70 Other | | 0.01882 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 874339 ave 874339 max 874339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 874339 Ave neighs/atom = 437.17 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.028460318335, Press = -0.34296275162456 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 446 | 446 | 446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -203770.3 -8836.3163 -205357.12 -8905.1276 266.30668 266.30668 22857.637 22857.637 -303.26164 -307.27986 36000 -203873.21 -8840.779 -205292.73 -8902.3353 238.22913 238.22913 22879.016 22879.016 -2187.5507 -2216.5357 Loop time of 306.031 on 1 procs for 1000 steps with 2000 atoms Performance: 0.282 ns/day, 85.009 hours/ns, 3.268 timesteps/s 91.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 257.46 | 257.46 | 257.46 | 0.0 | 84.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072898 | 0.072898 | 0.072898 | 0.0 | 0.02 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 48.472 | 48.472 | 48.472 | 0.0 | 15.84 Other | | 0.02177 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 872749 ave 872749 max 872749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 872749 Ave neighs/atom = 436.375 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.031221621057, Press = -3.47385200220031 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 446 | 446 | 446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -203873.21 -8840.779 -205292.73 -8902.3353 238.22913 238.22913 22879.016 22879.016 -2187.5507 -2216.5357 37000 -203801.11 -8837.6526 -205291.78 -8902.2942 250.16983 250.16983 22795.869 22795.869 3696.8913 3745.8751 Loop time of 309.567 on 1 procs for 1000 steps with 2000 atoms Performance: 0.279 ns/day, 85.991 hours/ns, 3.230 timesteps/s 90.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 260.96 | 260.96 | 260.96 | 0.0 | 84.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075563 | 0.075563 | 0.075563 | 0.0 | 0.02 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 48.517 | 48.517 | 48.517 | 0.0 | 15.67 Other | | 0.01846 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 871894 ave 871894 max 871894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 871894 Ave neighs/atom = 435.947 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.089380565256, Press = -1.37512772937234 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 446.1 | 446.1 | 446.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -203801.11 -8837.6526 -205291.78 -8902.2942 250.16983 250.16983 22795.869 22795.869 3696.8913 3745.8751 38000 -203794.04 -8837.3461 -205308.36 -8903.0132 254.13838 254.13838 22858.925 22858.925 -637.22973 -645.67303 Loop time of 314.759 on 1 procs for 1000 steps with 2000 atoms Performance: 0.274 ns/day, 87.433 hours/ns, 3.177 timesteps/s 89.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 265.31 | 265.31 | 265.31 | 0.0 | 84.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073061 | 0.073061 | 0.073061 | 0.0 | 0.02 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 49.353 | 49.353 | 49.353 | 0.0 | 15.68 Other | | 0.01877 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 875694 ave 875694 max 875694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 875694 Ave neighs/atom = 437.847 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.131795086723, Press = -0.705192903266495 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 446 | 446 | 446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -203794.04 -8837.3461 -205308.36 -8903.0132 254.13838 254.13838 22858.925 22858.925 -637.22973 -645.67303 39000 -203841.63 -8839.4098 -205350.76 -8904.8519 253.26758 253.26758 22856.887 22856.887 -420.57296 -426.14555 Loop time of 310.346 on 1 procs for 1000 steps with 2000 atoms Performance: 0.278 ns/day, 86.207 hours/ns, 3.222 timesteps/s 90.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 261.66 | 261.66 | 261.66 | 0.0 | 84.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08541 | 0.08541 | 0.08541 | 0.0 | 0.03 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 48.586 | 48.586 | 48.586 | 0.0 | 15.66 Other | | 0.01883 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 872884 ave 872884 max 872884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 872884 Ave neighs/atom = 436.442 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.153201814908, Press = -1.95418293216737 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 446 | 446 | 446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -203841.63 -8839.4098 -205350.76 -8904.8519 253.26758 253.26758 22856.887 22856.887 -420.57296 -426.14555 40000 -203803.12 -8837.7399 -205381.1 -8906.1672 264.82091 264.82091 22823.418 22823.418 2027.1117 2053.9709 Loop time of 302.817 on 1 procs for 1000 steps with 2000 atoms Performance: 0.285 ns/day, 84.116 hours/ns, 3.302 timesteps/s 92.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 255.27 | 255.27 | 255.27 | 0.0 | 84.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073251 | 0.073251 | 0.073251 | 0.0 | 0.02 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 47.454 | 47.454 | 47.454 | 0.0 | 15.67 Other | | 0.01927 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 873097 ave 873097 max 873097 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 873097 Ave neighs/atom = 436.548 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.139048465996, Press = -1.17120799639439 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 446.1 | 446.1 | 446.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -203803.12 -8837.7399 -205381.1 -8906.1672 264.82091 264.82091 22823.418 22823.418 2027.1117 2053.9709 41000 -203850.3 -8839.7857 -205346.81 -8904.6806 251.14977 251.14977 22879.135 22879.135 -1984.6636 -2010.9603 Loop time of 312.25 on 1 procs for 1000 steps with 2000 atoms Performance: 0.277 ns/day, 86.736 hours/ns, 3.203 timesteps/s 90.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 263.27 | 263.27 | 263.27 | 0.0 | 84.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085691 | 0.085691 | 0.085691 | 0.0 | 0.03 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 48.863 | 48.863 | 48.863 | 0.0 | 15.65 Other | | 0.03169 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 874494 ave 874494 max 874494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 874494 Ave neighs/atom = 437.247 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.170412057293, Press = -0.417129229629863 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 446 | 446 | 446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -203850.3 -8839.7857 -205346.81 -8904.6806 251.14977 251.14977 22879.135 22879.135 -1984.6636 -2010.9603 42000 -203747.56 -8835.3304 -205303.26 -8902.7921 261.08362 261.08362 22859.607 22859.607 -701.08636 -710.37575 Loop time of 301.808 on 1 procs for 1000 steps with 2000 atoms Performance: 0.286 ns/day, 83.836 hours/ns, 3.313 timesteps/s 93.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 254.25 | 254.25 | 254.25 | 0.0 | 84.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091688 | 0.091688 | 0.091688 | 0.0 | 0.03 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.00 Modify | 47.444 | 47.444 | 47.444 | 0.0 | 15.72 Other | | 0.01868 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 871824 ave 871824 max 871824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 871824 Ave neighs/atom = 435.912 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.208680088918, Press = -3.85173452925481 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 446 | 446 | 446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -203747.56 -8835.3304 -205303.26 -8902.7921 261.08362 261.08362 22859.607 22859.607 -701.08636 -710.37575 43000 -203833.07 -8839.0386 -205309.68 -8903.0704 247.80944 247.80944 22825.995 22825.995 1481.8602 1501.4948 Loop time of 313.51 on 1 procs for 1000 steps with 2000 atoms Performance: 0.276 ns/day, 87.086 hours/ns, 3.190 timesteps/s 89.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 264.22 | 264.22 | 264.22 | 0.0 | 84.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072272 | 0.072272 | 0.072272 | 0.0 | 0.02 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 49.195 | 49.195 | 49.195 | 0.0 | 15.69 Other | | 0.01902 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 872922 ave 872922 max 872922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 872922 Ave neighs/atom = 436.461 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.252448617406, Press = -0.490658872502332 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 446 | 446 | 446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -203833.07 -8839.0386 -205309.68 -8903.0704 247.80944 247.80944 22825.995 22825.995 1481.8602 1501.4948 44000 -203698.69 -8833.2112 -205283.13 -8901.9191 265.90667 265.90667 22871.611 22871.611 -1353.4811 -1371.4147 Loop time of 311.07 on 1 procs for 1000 steps with 2000 atoms Performance: 0.278 ns/day, 86.408 hours/ns, 3.215 timesteps/s 90.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 262.1 | 262.1 | 262.1 | 0.0 | 84.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085577 | 0.085577 | 0.085577 | 0.0 | 0.03 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 48.868 | 48.868 | 48.868 | 0.0 | 15.71 Other | | 0.01871 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 874360 ave 874360 max 874360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 874360 Ave neighs/atom = 437.18 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.288939746975, Press = -0.740065410345333 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 446 | 446 | 446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -203698.69 -8833.2112 -205283.13 -8901.9191 265.90667 265.90667 22871.611 22871.611 -1353.4811 -1371.4147 45000 -203818.97 -8838.4268 -205299.44 -8902.6261 248.45776 248.45776 22847.487 22847.487 40.548307 41.085573 Loop time of 315.324 on 1 procs for 1000 steps with 2000 atoms Performance: 0.274 ns/day, 87.590 hours/ns, 3.171 timesteps/s 89.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 266.16 | 266.16 | 266.16 | 0.0 | 84.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073259 | 0.073259 | 0.073259 | 0.0 | 0.02 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 49.061 | 49.061 | 49.061 | 0.0 | 15.56 Other | | 0.03199 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 872695 ave 872695 max 872695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 872695 Ave neighs/atom = 436.348 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.342364869562, Press = -1.96313386477655 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 446 | 446 | 446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -203818.97 -8838.4268 -205299.44 -8902.6261 248.45776 248.45776 22847.487 22847.487 40.548308 41.085573 46000 -203794.14 -8837.3503 -205302.71 -8902.7679 253.17299 253.17299 22829.236 22829.236 1460.643 1479.9965 Loop time of 312.753 on 1 procs for 1000 steps with 2000 atoms Performance: 0.276 ns/day, 86.876 hours/ns, 3.197 timesteps/s 90.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 263.28 | 263.28 | 263.28 | 0.0 | 84.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084687 | 0.084687 | 0.084687 | 0.0 | 0.03 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 49.367 | 49.367 | 49.367 | 0.0 | 15.78 Other | | 0.0185 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 873759 ave 873759 max 873759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 873759 Ave neighs/atom = 436.88 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T253.15.out" else "print 'not_converged' file output/vol_T253.15.out" print '${V}' file output/vol_T253.15.out 22850.287967204 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0