# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 2.976109810173512*${_u_distance} variable latticeconst_converted equal 2.976109810173512*1 lattice bcc ${latticeconst_converted} lattice bcc 2.97610981017351 Lattice spacing in x,y,z = 2.97611 2.97611 2.97611 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (29.7611 29.7611 29.7611) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000482082 secs variable mass_converted equal 50.9415*${_u_mass} variable mass_converted equal 50.9415*1 kim_interactions V #=== BEGIN kim_interactions ================================== pair_style reax/c /tmp/kim-simulator-model-parameter-file-directory-XXXXXXPMgpLj/lmp_control safezone 2.0 mincap 100 pair_coeff * * /tmp/kim-simulator-model-parameter-file-directory-XXXXXXPMgpLj/ffield.reax.V_O_C_H V Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXPMgpLj/ffield.reax.V_O_C_H with DATE: 2011-02-18 WARNING: Changed valency_val to valency_boc for X (src/USER-REAXC/reaxc_ffield.cpp:315) fix reaxqeq all qeq/reax 1 0.0 10.0 1.0e-6 reax/c #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 50.9415 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 26360.0879100994 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 26360.0879100994/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 26360.0879100994/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 26360.0879100994/(1*1*${_u_distance}) variable V0_metal equal 26360.0879100994/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 26360.0879100994*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 26360.0879100994 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1000 timestep ${timestep_converted} timestep 1 variable temp_converted equal 313.15*${_u_temperature} variable temp_converted equal 313.15*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 313.15 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 313.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 100 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 100 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 100 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 100 iso 0 0 1000 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "313.15 - 0.2" variable T_up equal "313.15 + 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) = 440 | 440 | 440 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -257228.55 -11154.486 -259094.5 -11235.401 313.15 313.15 26360.088 26360.088 3235.9085 3278.7843 1000 -255385.58 -11074.567 -257189.95 -11152.812 302.81583 302.81583 26423.929 26423.929 1113.7083 1128.4649 Loop time of 356.775 on 1 procs for 1000 steps with 2000 atoms Performance: 0.242 ns/day, 99.104 hours/ns, 2.803 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 | 298.78 | 298.78 | 298.78 | 0.0 | 83.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086103 | 0.086103 | 0.086103 | 0.0 | 0.02 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 57.894 | 57.894 | 57.894 | 0.0 | 16.23 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: 745107 ave 745107 max 745107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 745107 Ave neighs/atom = 372.553 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -255385.58 -11074.567 -257189.95 -11152.812 302.81583 302.81583 26423.929 26423.929 1113.7083 1128.4649 2000 -255291.61 -11070.492 -257210.21 -11153.69 321.98621 321.98621 26445.993 26445.993 -1233.1422 -1249.4813 Loop time of 356.751 on 1 procs for 1000 steps with 2000 atoms Performance: 0.242 ns/day, 99.097 hours/ns, 2.803 timesteps/s 77.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 300.15 | 300.15 | 300.15 | 0.0 | 84.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075912 | 0.075912 | 0.075912 | 0.0 | 0.02 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 56.493 | 56.493 | 56.493 | 0.0 | 15.84 Other | | 0.03268 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10631 ave 10631 max 10631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746552 ave 746552 max 746552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746552 Ave neighs/atom = 373.276 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -255291.61 -11070.492 -257210.21 -11153.69 321.98621 321.98621 26445.993 26445.993 -1233.1422 -1249.4813 3000 -255416.62 -11075.913 -257380.41 -11161.071 329.57073 329.57073 26440.047 26440.047 -858.49097 -869.86598 Loop time of 358.133 on 1 procs for 1000 steps with 2000 atoms Performance: 0.241 ns/day, 99.481 hours/ns, 2.792 timesteps/s 77.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 300.22 | 300.22 | 300.22 | 0.0 | 83.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08788 | 0.08788 | 0.08788 | 0.0 | 0.02 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 57.808 | 57.808 | 57.808 | 0.0 | 16.14 Other | | 0.01909 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10623 ave 10623 max 10623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746593 ave 746593 max 746593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746593 Ave neighs/atom = 373.296 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -255416.62 -11075.913 -257380.41 -11161.071 329.57073 329.57073 26440.047 26440.047 -858.49097 -869.86598 4000 -255293.37 -11070.568 -257072.33 -11147.711 298.55035 298.55035 26434.996 26434.996 180.93201 183.32936 Loop time of 366.078 on 1 procs for 1000 steps with 2000 atoms Performance: 0.236 ns/day, 101.688 hours/ns, 2.732 timesteps/s 75.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 307.35 | 307.35 | 307.35 | 0.0 | 83.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10673 | 0.10673 | 0.10673 | 0.0 | 0.03 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 58.584 | 58.584 | 58.584 | 0.0 | 16.00 Other | | 0.03278 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10603 ave 10603 max 10603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746782 ave 746782 max 746782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746782 Ave neighs/atom = 373.391 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -255293.37 -11070.568 -257072.33 -11147.711 298.55035 298.55035 26434.996 26434.996 180.93201 183.32936 5000 -255390.83 -11074.795 -257399.72 -11161.908 337.13886 337.13886 26426.677 26426.677 623.37513 631.63485 Loop time of 355.826 on 1 procs for 1000 steps with 2000 atoms Performance: 0.243 ns/day, 98.840 hours/ns, 2.810 timesteps/s 77.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 298.53 | 298.53 | 298.53 | 0.0 | 83.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12291 | 0.12291 | 0.12291 | 0.0 | 0.03 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.00 Modify | 57.153 | 57.153 | 57.153 | 0.0 | 16.06 Other | | 0.01901 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10590 ave 10590 max 10590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746611 ave 746611 max 746611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746611 Ave neighs/atom = 373.305 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 308.314217295386, Press = -141.461142274064 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -255390.83 -11074.795 -257399.72 -11161.908 337.13886 337.13886 26426.677 26426.677 623.37513 631.63485 6000 -255393.79 -11074.923 -257099.71 -11148.898 286.29286 286.29286 26424.356 26424.356 996.04664 1009.2443 Loop time of 359.547 on 1 procs for 1000 steps with 2000 atoms Performance: 0.240 ns/day, 99.874 hours/ns, 2.781 timesteps/s 76.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 301.8 | 301.8 | 301.8 | 0.0 | 83.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087965 | 0.087965 | 0.087965 | 0.0 | 0.02 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 57.63 | 57.63 | 57.63 | 0.0 | 16.03 Other | | 0.02884 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10633 ave 10633 max 10633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746816 ave 746816 max 746816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746816 Ave neighs/atom = 373.408 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.32659425046, Press = 0.684416632040136 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -255393.79 -11074.923 -257099.71 -11148.898 286.29286 286.29286 26424.356 26424.356 996.04664 1009.2443 7000 -255347.33 -11072.908 -257131.59 -11150.281 299.44091 299.44091 26436.641 26436.641 -208.4192 -211.18076 Loop time of 362.69 on 1 procs for 1000 steps with 2000 atoms Performance: 0.238 ns/day, 100.747 hours/ns, 2.757 timesteps/s 76.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 304.51 | 304.51 | 304.51 | 0.0 | 83.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10622 | 0.10622 | 0.10622 | 0.0 | 0.03 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 58.057 | 58.057 | 58.057 | 0.0 | 16.01 Other | | 0.01935 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10639 ave 10639 max 10639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746618 ave 746618 max 746618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746618 Ave neighs/atom = 373.309 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 311.030371620929, Press = 10.2108273727562 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -255347.33 -11072.908 -257131.59 -11150.281 299.44091 299.44091 26436.641 26436.641 -208.4192 -211.18076 8000 -255414.57 -11075.824 -257233.36 -11154.694 305.23475 305.23475 26454.233 26454.233 -2325.9962 -2356.8157 Loop time of 358.736 on 1 procs for 1000 steps with 2000 atoms Performance: 0.241 ns/day, 99.649 hours/ns, 2.788 timesteps/s 77.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 300.6 | 300.6 | 300.6 | 0.0 | 83.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086271 | 0.086271 | 0.086271 | 0.0 | 0.02 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 58.019 | 58.019 | 58.019 | 0.0 | 16.17 Other | | 0.03243 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10581 ave 10581 max 10581 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746594 ave 746594 max 746594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746594 Ave neighs/atom = 373.297 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 311.294061040959, Press = -2.76569491870097 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -255414.57 -11075.824 -257233.36 -11154.694 305.23475 305.23475 26454.233 26454.233 -2325.9962 -2356.8157 9000 -255299.37 -11070.828 -257194.74 -11153.019 318.08838 318.08838 26452.017 26452.017 -1770.2176 -1793.673 Loop time of 364.412 on 1 procs for 1000 steps with 2000 atoms Performance: 0.237 ns/day, 101.225 hours/ns, 2.744 timesteps/s 76.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 305.83 | 305.83 | 305.83 | 0.0 | 83.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073537 | 0.073537 | 0.073537 | 0.0 | 0.02 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 58.491 | 58.491 | 58.491 | 0.0 | 16.05 Other | | 0.01943 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10619 ave 10619 max 10619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746575 ave 746575 max 746575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746575 Ave neighs/atom = 373.288 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 311.77604150567, Press = -16.7862959989251 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -255299.37 -11070.828 -257194.74 -11153.019 318.08838 318.08838 26452.017 26452.017 -1770.2176 -1793.673 10000 -255348.11 -11072.942 -257314.79 -11158.225 330.05416 330.05416 26415.582 26415.582 1998.5884 2025.0697 Loop time of 354.303 on 1 procs for 1000 steps with 2000 atoms Performance: 0.244 ns/day, 98.417 hours/ns, 2.822 timesteps/s 78.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 297.76 | 297.76 | 297.76 | 0.0 | 84.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13899 | 0.13899 | 0.13899 | 0.0 | 0.04 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.00 Modify | 56.37 | 56.37 | 56.37 | 0.0 | 15.91 Other | | 0.0375 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10600 ave 10600 max 10600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746671 ave 746671 max 746671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746671 Ave neighs/atom = 373.336 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.260543180515, Press = -12.1262060903916 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -255348.11 -11072.942 -257314.79 -11158.225 330.05416 330.05416 26415.582 26415.582 1998.5884 2025.0697 11000 -255350.27 -11073.036 -257277.69 -11156.616 323.46615 323.46615 26404.645 26404.645 3160.8275 3202.7085 Loop time of 363.467 on 1 procs for 1000 steps with 2000 atoms Performance: 0.238 ns/day, 100.963 hours/ns, 2.751 timesteps/s 76.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 303.78 | 303.78 | 303.78 | 0.0 | 83.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091743 | 0.091743 | 0.091743 | 0.0 | 0.03 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 59.565 | 59.565 | 59.565 | 0.0 | 16.39 Other | | 0.03193 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10642 ave 10642 max 10642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746854 ave 746854 max 746854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746854 Ave neighs/atom = 373.427 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.555696296841, Press = 2.21598047460444 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -255350.27 -11073.036 -257277.69 -11156.616 323.46615 323.46615 26404.645 26404.645 3160.8275 3202.7085 12000 -255295.77 -11070.672 -257166.14 -11151.779 313.89172 313.89172 26433.19 26433.19 191.3839 193.91974 Loop time of 365.627 on 1 procs for 1000 steps with 2000 atoms Performance: 0.236 ns/day, 101.563 hours/ns, 2.735 timesteps/s 75.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 307.07 | 307.07 | 307.07 | 0.0 | 83.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081647 | 0.081647 | 0.081647 | 0.0 | 0.02 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 58.446 | 58.446 | 58.446 | 0.0 | 15.99 Other | | 0.03251 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10613 ave 10613 max 10613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746908 ave 746908 max 746908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746908 Ave neighs/atom = 373.454 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.740533960317, Press = 2.72810065497742 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -255295.77 -11070.672 -257166.14 -11151.779 313.89172 313.89172 26433.19 26433.19 191.3839 193.91974 13000 -255404.27 -11075.377 -257256.94 -11155.717 310.92172 310.92172 26440.722 26440.722 -842.44015 -853.60248 Loop time of 364.341 on 1 procs for 1000 steps with 2000 atoms Performance: 0.237 ns/day, 101.206 hours/ns, 2.745 timesteps/s 75.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 305.43 | 305.43 | 305.43 | 0.0 | 83.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074984 | 0.074984 | 0.074984 | 0.0 | 0.02 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 58.821 | 58.821 | 58.821 | 0.0 | 16.14 Other | | 0.01928 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10639 ave 10639 max 10639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746675 ave 746675 max 746675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746675 Ave neighs/atom = 373.337 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.060623283671, Press = -0.696578795393263 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -255404.27 -11075.377 -257256.94 -11155.717 310.92172 310.92172 26440.722 26440.722 -842.44015 -853.60248 14000 -255287.11 -11070.297 -257276.76 -11156.576 333.90957 333.90957 26441.172 26441.172 -726.73071 -736.35989 Loop time of 362.241 on 1 procs for 1000 steps with 2000 atoms Performance: 0.239 ns/day, 100.622 hours/ns, 2.761 timesteps/s 76.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 304 | 304 | 304 | 0.0 | 83.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087176 | 0.087176 | 0.087176 | 0.0 | 0.02 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.00 Modify | 58.126 | 58.126 | 58.126 | 0.0 | 16.05 Other | | 0.03133 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10615 ave 10615 max 10615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746626 ave 746626 max 746626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746626 Ave neighs/atom = 373.313 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.151625333239, Press = -2.8778292750441 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -255287.11 -11070.297 -257276.76 -11156.576 333.90957 333.90957 26441.172 26441.172 -726.73071 -736.35989 15000 -255394.97 -11074.974 -257213.9 -11153.85 305.25911 305.25911 26427.975 26427.975 553.03135 560.35902 Loop time of 353.738 on 1 procs for 1000 steps with 2000 atoms Performance: 0.244 ns/day, 98.261 hours/ns, 2.827 timesteps/s 78.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 297.02 | 297.02 | 297.02 | 0.0 | 83.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077201 | 0.077201 | 0.077201 | 0.0 | 0.02 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.00 Modify | 56.624 | 56.624 | 56.624 | 0.0 | 16.01 Other | | 0.0196 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10643 ave 10643 max 10643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746604 ave 746604 max 746604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746604 Ave neighs/atom = 373.302 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.147987211186, Press = -4.57404727158098 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -255394.97 -11074.974 -257213.9 -11153.85 305.25911 305.25911 26427.975 26427.975 553.03135 560.35902 16000 -255334.35 -11072.345 -257254.87 -11155.627 322.30966 322.30966 26403.663 26403.663 3261.3173 3304.5297 Loop time of 361.497 on 1 procs for 1000 steps with 2000 atoms Performance: 0.239 ns/day, 100.416 hours/ns, 2.766 timesteps/s 76.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 302.39 | 302.39 | 302.39 | 0.0 | 83.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099983 | 0.099983 | 0.099983 | 0.0 | 0.03 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 58.983 | 58.983 | 58.983 | 0.0 | 16.32 Other | | 0.01897 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10617 ave 10617 max 10617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746840 ave 746840 max 746840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746840 Ave neighs/atom = 373.42 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.175455748846, Press = -0.945619451503514 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -255334.35 -11072.345 -257254.87 -11155.627 322.30966 322.30966 26403.663 26403.663 3261.3173 3304.5297 17000 -255351.92 -11073.107 -257223.62 -11154.272 314.11599 314.11599 26422.171 26422.171 1211.771 1227.827 Loop time of 363.797 on 1 procs for 1000 steps with 2000 atoms Performance: 0.237 ns/day, 101.055 hours/ns, 2.749 timesteps/s 76.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 306.03 | 306.03 | 306.03 | 0.0 | 84.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13842 | 0.13842 | 0.13842 | 0.0 | 0.04 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 57.612 | 57.612 | 57.612 | 0.0 | 15.84 Other | | 0.01906 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10635 ave 10635 max 10635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746878 ave 746878 max 746878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746878 Ave neighs/atom = 373.439 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.475051287349, Press = 4.39086726973517 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -255351.92 -11073.107 -257223.62 -11154.272 314.11599 314.11599 26422.171 26422.171 1211.771 1227.827 18000 -255315.56 -11071.53 -257277.18 -11156.594 329.20616 329.20616 26457.757 26457.757 -2577.0229 -2611.1685 Loop time of 355.791 on 1 procs for 1000 steps with 2000 atoms Performance: 0.243 ns/day, 98.831 hours/ns, 2.811 timesteps/s 77.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 298.6 | 298.6 | 298.6 | 0.0 | 83.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088908 | 0.088908 | 0.088908 | 0.0 | 0.02 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 57.085 | 57.085 | 57.085 | 0.0 | 16.04 Other | | 0.01925 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10641 ave 10641 max 10641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746754 ave 746754 max 746754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746754 Ave neighs/atom = 373.377 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.482321202727, Press = 1.49810374520168 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -255315.56 -11071.53 -257277.18 -11156.594 329.20616 329.20616 26457.757 26457.757 -2577.0229 -2611.1685 19000 -255326.23 -11071.993 -257204.15 -11153.428 315.15891 315.15891 26450.821 26450.821 -1827.1148 -1851.3241 Loop time of 364.836 on 1 procs for 1000 steps with 2000 atoms Performance: 0.237 ns/day, 101.343 hours/ns, 2.741 timesteps/s 75.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 305.59 | 305.59 | 305.59 | 0.0 | 83.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098226 | 0.098226 | 0.098226 | 0.0 | 0.03 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 59.128 | 59.128 | 59.128 | 0.0 | 16.21 Other | | 0.01892 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10593 ave 10593 max 10593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746610 ave 746610 max 746610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746610 Ave neighs/atom = 373.305 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.683757773174, Press = -2.88757535904436 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -255326.23 -11071.993 -257204.15 -11153.428 315.15891 315.15891 26450.821 26450.821 -1827.1148 -1851.3241 20000 -255383.69 -11074.485 -257126.02 -11150.039 292.40412 292.40412 26431.64 26431.64 219.15108 222.05483 Loop time of 360.789 on 1 procs for 1000 steps with 2000 atoms Performance: 0.239 ns/day, 100.219 hours/ns, 2.772 timesteps/s 76.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 303.07 | 303.07 | 303.07 | 0.0 | 84.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.134 | 0.134 | 0.134 | 0.0 | 0.04 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.00 Modify | 57.561 | 57.561 | 57.561 | 0.0 | 15.95 Other | | 0.01923 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10616 ave 10616 max 10616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746714 ave 746714 max 746714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746714 Ave neighs/atom = 373.357 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.592481178919, Press = -2.39103092282822 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -255383.69 -11074.485 -257126.02 -11150.039 292.40412 292.40412 26431.64 26431.64 219.15108 222.05483 21000 -255366.67 -11073.747 -257284.12 -11156.895 321.79376 321.79376 26426.767 26426.767 689.34435 698.47816 Loop time of 372.003 on 1 procs for 1000 steps with 2000 atoms Performance: 0.232 ns/day, 103.334 hours/ns, 2.688 timesteps/s 74.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 312.29 | 312.29 | 312.29 | 0.0 | 83.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07804 | 0.07804 | 0.07804 | 0.0 | 0.02 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 59.621 | 59.621 | 59.621 | 0.0 | 16.03 Other | | 0.01885 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10633 ave 10633 max 10633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746643 ave 746643 max 746643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746643 Ave neighs/atom = 373.322 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.570974661638, Press = -1.16918592003516 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -255366.67 -11073.747 -257284.12 -11156.895 321.79376 321.79376 26426.767 26426.767 689.34435 698.47816 22000 -255356.88 -11073.322 -257197.28 -11153.13 308.86314 308.86314 26427.567 26427.567 657.42546 666.13635 Loop time of 353.273 on 1 procs for 1000 steps with 2000 atoms Performance: 0.245 ns/day, 98.132 hours/ns, 2.831 timesteps/s 78.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 296.05 | 296.05 | 296.05 | 0.0 | 83.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086698 | 0.086698 | 0.086698 | 0.0 | 0.02 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 57.106 | 57.106 | 57.106 | 0.0 | 16.16 Other | | 0.03221 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10641 ave 10641 max 10641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746672 ave 746672 max 746672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746672 Ave neighs/atom = 373.336 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.573981115579, Press = 0.0990504544579401 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -255356.88 -11073.322 -257197.28 -11153.13 308.86314 308.86314 26427.567 26427.567 657.42546 666.13635 23000 -255288.94 -11070.376 -257138.64 -11150.587 310.42433 310.42433 26453.982 26453.982 -2001.8484 -2028.3729 Loop time of 355.532 on 1 procs for 1000 steps with 2000 atoms Performance: 0.243 ns/day, 98.759 hours/ns, 2.813 timesteps/s 77.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 298 | 298 | 298 | 0.0 | 83.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11906 | 0.11906 | 0.11906 | 0.0 | 0.03 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Modify | 57.376 | 57.376 | 57.376 | 0.0 | 16.14 Other | | 0.03202 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10595 ave 10595 max 10595 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746784 ave 746784 max 746784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746784 Ave neighs/atom = 373.392 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.557303677666, Press = 1.51041144824243 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -255288.94 -11070.376 -257138.64 -11150.587 310.42433 310.42433 26453.982 26453.982 -2001.8484 -2028.3729 24000 -255318.34 -11071.651 -257228.15 -11154.468 320.51184 320.51184 26469.218 26469.218 -3691.0696 -3739.9763 Loop time of 353.486 on 1 procs for 1000 steps with 2000 atoms Performance: 0.244 ns/day, 98.191 hours/ns, 2.829 timesteps/s 77.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 296.54 | 296.54 | 296.54 | 0.0 | 83.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099706 | 0.099706 | 0.099706 | 0.0 | 0.03 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 56.824 | 56.824 | 56.824 | 0.0 | 16.08 Other | | 0.0189 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10594 ave 10594 max 10594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746682 ave 746682 max 746682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746682 Ave neighs/atom = 373.341 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.583946945164, Press = -2.73234744779666 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -255318.34 -11071.651 -257228.15 -11154.468 320.51184 320.51184 26469.218 26469.218 -3691.0696 -3739.9763 25000 -255378.45 -11074.258 -257179.33 -11152.351 302.23018 302.23018 26433.742 26433.742 67.045937 67.934296 Loop time of 362.417 on 1 procs for 1000 steps with 2000 atoms Performance: 0.238 ns/day, 100.672 hours/ns, 2.759 timesteps/s 76.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 303.39 | 303.39 | 303.39 | 0.0 | 83.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091402 | 0.091402 | 0.091402 | 0.0 | 0.03 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 58.92 | 58.92 | 58.92 | 0.0 | 16.26 Other | | 0.01913 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10587 ave 10587 max 10587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746605 ave 746605 max 746605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746605 Ave neighs/atom = 373.303 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.70830687705, Press = -3.96345415205371 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -255378.45 -11074.258 -257179.33 -11152.351 302.23018 302.23018 26433.742 26433.742 67.045937 67.934296 26000 -255280.91 -11070.028 -257189.66 -11152.799 320.33276 320.33276 26417.082 26417.082 1980.2945 2006.5334 Loop time of 361.882 on 1 procs for 1000 steps with 2000 atoms Performance: 0.239 ns/day, 100.523 hours/ns, 2.763 timesteps/s 76.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 304.03 | 304.03 | 304.03 | 0.0 | 84.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099548 | 0.099548 | 0.099548 | 0.0 | 0.03 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 57.73 | 57.73 | 57.73 | 0.0 | 15.95 Other | | 0.01918 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10623 ave 10623 max 10623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746467 ave 746467 max 746467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746467 Ave neighs/atom = 373.233 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.781522094441, Press = -1.31587529969414 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -255280.91 -11070.028 -257189.66 -11152.799 320.33276 320.33276 26417.082 26417.082 1980.2945 2006.5334 27000 -255364.19 -11073.639 -257262.68 -11155.965 318.61137 318.61137 26427.517 26427.517 630.45104 638.80452 Loop time of 356.422 on 1 procs for 1000 steps with 2000 atoms Performance: 0.242 ns/day, 99.006 hours/ns, 2.806 timesteps/s 77.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 298.78 | 298.78 | 298.78 | 0.0 | 83.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12078 | 0.12078 | 0.12078 | 0.0 | 0.03 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 57.485 | 57.485 | 57.485 | 0.0 | 16.13 Other | | 0.03233 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10613 ave 10613 max 10613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746764 ave 746764 max 746764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746764 Ave neighs/atom = 373.382 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.776223880398, Press = 0.19167346129602 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -255364.19 -11073.639 -257262.68 -11155.965 318.61137 318.61137 26427.517 26427.517 630.45104 638.80452 28000 -255359.72 -11073.446 -257219.88 -11154.109 312.17741 312.17741 26438.135 26438.135 -478.4717 -484.81145 Loop time of 364.348 on 1 procs for 1000 steps with 2000 atoms Performance: 0.237 ns/day, 101.208 hours/ns, 2.745 timesteps/s 75.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 305.64 | 305.64 | 305.64 | 0.0 | 83.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0895 | 0.0895 | 0.0895 | 0.0 | 0.02 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 58.597 | 58.597 | 58.597 | 0.0 | 16.08 Other | | 0.01907 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10637 ave 10637 max 10637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746758 ave 746758 max 746758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746758 Ave neighs/atom = 373.379 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.749014152365, Press = -0.363003309374808 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -255359.72 -11073.446 -257219.88 -11154.109 312.17741 312.17741 26438.135 26438.135 -478.4717 -484.81145 29000 -255345.03 -11072.808 -257256.01 -11155.676 320.70816 320.70816 26440.145 26440.145 -697.14014 -706.37725 Loop time of 358.394 on 1 procs for 1000 steps with 2000 atoms Performance: 0.241 ns/day, 99.554 hours/ns, 2.790 timesteps/s 77.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 300.19 | 300.19 | 300.19 | 0.0 | 83.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086252 | 0.086252 | 0.086252 | 0.0 | 0.02 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 58.087 | 58.087 | 58.087 | 0.0 | 16.21 Other | | 0.03207 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10603 ave 10603 max 10603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746640 ave 746640 max 746640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746640 Ave neighs/atom = 373.32 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.709444843119, Press = -1.21447762680226 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -255345.03 -11072.808 -257256.01 -11155.676 320.70816 320.70816 26440.145 26440.145 -697.14014 -706.37725 30000 -255346.17 -11072.858 -257257.33 -11155.733 320.73746 320.73746 26433.602 26433.602 -60.154984 -60.952038 Loop time of 358.647 on 1 procs for 1000 steps with 2000 atoms Performance: 0.241 ns/day, 99.624 hours/ns, 2.788 timesteps/s 77.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 301.5 | 301.5 | 301.5 | 0.0 | 84.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11288 | 0.11288 | 0.11288 | 0.0 | 0.03 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 57.015 | 57.015 | 57.015 | 0.0 | 15.90 Other | | 0.01899 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10609 ave 10609 max 10609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746585 ave 746585 max 746585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746585 Ave neighs/atom = 373.293 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.755209602748, Press = -1.33467645921243 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -255346.17 -11072.858 -257257.33 -11155.733 320.73746 320.73746 26433.602 26433.602 -60.154984 -60.952038 31000 -255260 -11069.121 -257120.4 -11149.796 312.21903 312.21903 26432.011 26432.011 402.11778 407.44584 Loop time of 361.257 on 1 procs for 1000 steps with 2000 atoms Performance: 0.239 ns/day, 100.349 hours/ns, 2.768 timesteps/s 76.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 302.58 | 302.58 | 302.58 | 0.0 | 83.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073819 | 0.073819 | 0.073819 | 0.0 | 0.02 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 58.554 | 58.554 | 58.554 | 0.0 | 16.21 Other | | 0.04927 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10573 ave 10573 max 10573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746678 ave 746678 max 746678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746678 Ave neighs/atom = 373.339 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.789495795868, Press = -1.14990490807615 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -255260 -11069.121 -257120.4 -11149.796 312.21903 312.21903 26432.011 26432.011 402.11778 407.44584 32000 -255378.06 -11074.241 -257235.24 -11154.775 311.67821 311.67821 26426.435 26426.435 750.15852 760.09813 Loop time of 362.396 on 1 procs for 1000 steps with 2000 atoms Performance: 0.238 ns/day, 100.666 hours/ns, 2.759 timesteps/s 76.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 305.77 | 305.77 | 305.77 | 0.0 | 84.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072076 | 0.072076 | 0.072076 | 0.0 | 0.02 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 56.522 | 56.522 | 56.522 | 0.0 | 15.60 Other | | 0.03652 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10607 ave 10607 max 10607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746652 ave 746652 max 746652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746652 Ave neighs/atom = 373.326 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.838855733814, Press = -0.258272306585172 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -255378.06 -11074.241 -257235.24 -11154.775 311.67821 311.67821 26426.435 26426.435 750.15852 760.09813 33000 -255348.81 -11072.972 -257139.48 -11150.623 300.51719 300.51719 26443.405 26443.405 -974.67975 -987.59426 Loop time of 359.797 on 1 procs for 1000 steps with 2000 atoms Performance: 0.240 ns/day, 99.944 hours/ns, 2.779 timesteps/s 76.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 301.75 | 301.75 | 301.75 | 0.0 | 83.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072648 | 0.072648 | 0.072648 | 0.0 | 0.02 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 57.96 | 57.96 | 57.96 | 0.0 | 16.11 Other | | 0.01882 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10622 ave 10622 max 10622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746746 ave 746746 max 746746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746746 Ave neighs/atom = 373.373 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.8554438813, Press = 0.223758816487849 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -255348.81 -11072.972 -257139.48 -11150.623 300.51719 300.51719 26443.405 26443.405 -974.67975 -987.59426 34000 -255417.02 -11075.93 -257252.17 -11155.51 307.98114 307.98114 26463.032 26463.032 -3239.7194 -3282.6456 Loop time of 362.54 on 1 procs for 1000 steps with 2000 atoms Performance: 0.238 ns/day, 100.706 hours/ns, 2.758 timesteps/s 75.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 304.16 | 304.16 | 304.16 | 0.0 | 83.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098601 | 0.098601 | 0.098601 | 0.0 | 0.03 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 58.251 | 58.251 | 58.251 | 0.0 | 16.07 Other | | 0.03202 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10608 ave 10608 max 10608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746646 ave 746646 max 746646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746646 Ave neighs/atom = 373.323 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.825099937187, Press = -1.73590879503702 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -255417.02 -11075.93 -257252.17 -11155.51 307.98114 307.98114 26463.032 26463.032 -3239.7194 -3282.6456 35000 -255376.37 -11074.167 -257294.3 -11157.337 321.87317 321.87317 26439.159 26439.159 -681.4983 -690.52815 Loop time of 354.456 on 1 procs for 1000 steps with 2000 atoms Performance: 0.244 ns/day, 98.460 hours/ns, 2.821 timesteps/s 77.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 296.87 | 296.87 | 296.87 | 0.0 | 83.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10879 | 0.10879 | 0.10879 | 0.0 | 0.03 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 57.456 | 57.456 | 57.456 | 0.0 | 16.21 Other | | 0.01902 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10621 ave 10621 max 10621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746627 ave 746627 max 746627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746627 Ave neighs/atom = 373.313 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.847213715169, Press = -3.70085096842329 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -255376.37 -11074.167 -257294.3 -11157.337 321.87317 321.87317 26439.159 26439.159 -681.4983 -690.52815 36000 -255279.95 -11069.986 -257168.02 -11151.861 316.86292 316.86292 26406.8 26406.8 3053.9093 3094.3736 Loop time of 365.07 on 1 procs for 1000 steps with 2000 atoms Performance: 0.237 ns/day, 101.408 hours/ns, 2.739 timesteps/s 76.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 306.02 | 306.02 | 306.02 | 0.0 | 83.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099549 | 0.099549 | 0.099549 | 0.0 | 0.03 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 58.92 | 58.92 | 58.92 | 0.0 | 16.14 Other | | 0.03226 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10643 ave 10643 max 10643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746743 ave 746743 max 746743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746743 Ave neighs/atom = 373.372 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.885015136353, Press = -1.67971548051811 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -255279.95 -11069.986 -257168.02 -11151.861 316.86292 316.86292 26406.8 26406.8 3053.9093 3094.3736 37000 -255364.18 -11073.639 -257248.9 -11155.368 316.30002 316.30002 26424.142 26424.142 1034.7624 1048.473 Loop time of 359.834 on 1 procs for 1000 steps with 2000 atoms Performance: 0.240 ns/day, 99.954 hours/ns, 2.779 timesteps/s 76.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 302.61 | 302.61 | 302.61 | 0.0 | 84.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099518 | 0.099518 | 0.099518 | 0.0 | 0.03 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 57.097 | 57.097 | 57.097 | 0.0 | 15.87 Other | | 0.02922 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10635 ave 10635 max 10635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746778 ave 746778 max 746778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746778 Ave neighs/atom = 373.389 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.956467425932, Press = -0.223715745450897 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -255364.18 -11073.639 -257248.9 -11155.368 316.30002 316.30002 26424.142 26424.142 1034.7624 1048.473 38000 -255286.09 -11070.253 -257169.2 -11151.912 316.02959 316.02959 26436.685 26436.685 -197.32467 -199.93923 Loop time of 357.13 on 1 procs for 1000 steps with 2000 atoms Performance: 0.242 ns/day, 99.203 hours/ns, 2.800 timesteps/s 77.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 299.15 | 299.15 | 299.15 | 0.0 | 83.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086925 | 0.086925 | 0.086925 | 0.0 | 0.02 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 57.873 | 57.873 | 57.873 | 0.0 | 16.21 Other | | 0.01897 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10641 ave 10641 max 10641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746781 ave 746781 max 746781 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746781 Ave neighs/atom = 373.39 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.956661600769, Press = -0.282544186209487 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -255286.09 -11070.253 -257169.2 -11151.912 316.02959 316.02959 26436.685 26436.685 -197.32467 -199.93923 39000 -255356.91 -11073.324 -257193.25 -11152.955 308.18 308.18 26444.447 26444.447 -1121.1705 -1136.026 Loop time of 358.178 on 1 procs for 1000 steps with 2000 atoms Performance: 0.241 ns/day, 99.494 hours/ns, 2.792 timesteps/s 76.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 300.09 | 300.09 | 300.09 | 0.0 | 83.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079632 | 0.079632 | 0.079632 | 0.0 | 0.02 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 57.993 | 57.993 | 57.993 | 0.0 | 16.19 Other | | 0.01902 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746747 ave 746747 max 746747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746747 Ave neighs/atom = 373.373 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.937133611278, Press = -0.850679893105047 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -255356.91 -11073.324 -257193.25 -11152.955 308.18 308.18 26444.447 26444.447 -1121.1705 -1136.026 40000 -255358.61 -11073.397 -257284.31 -11156.904 323.17837 323.17837 26448.604 26448.604 -1741.6706 -1764.7477 Loop time of 360.533 on 1 procs for 1000 steps with 2000 atoms Performance: 0.240 ns/day, 100.148 hours/ns, 2.774 timesteps/s 76.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 302.09 | 302.09 | 302.09 | 0.0 | 83.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089593 | 0.089593 | 0.089593 | 0.0 | 0.02 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 58.322 | 58.322 | 58.322 | 0.0 | 16.18 Other | | 0.0328 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10599 ave 10599 max 10599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746719 ave 746719 max 746719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746719 Ave neighs/atom = 373.36 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.92827972998, Press = -2.32670135301002 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -255358.61 -11073.397 -257284.31 -11156.904 323.17837 323.17837 26448.604 26448.604 -1741.6706 -1764.7477 41000 -255370.18 -11073.899 -257197.63 -11153.145 306.6897 306.6897 26412.526 26412.526 2236.5671 2266.2016 Loop time of 357.781 on 1 procs for 1000 steps with 2000 atoms Performance: 0.241 ns/day, 99.384 hours/ns, 2.795 timesteps/s 77.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 300.57 | 300.57 | 300.57 | 0.0 | 84.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099975 | 0.099975 | 0.099975 | 0.0 | 0.03 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 57.08 | 57.08 | 57.08 | 0.0 | 15.95 Other | | 0.03225 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10611 ave 10611 max 10611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746681 ave 746681 max 746681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746681 Ave neighs/atom = 373.341 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.852612185344, Press = -2.31754905365899 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -255370.18 -11073.899 -257197.63 -11153.145 306.6897 306.6897 26412.526 26412.526 2236.5671 2266.2016 42000 -255373.65 -11074.05 -257277.95 -11156.628 319.58552 319.58552 26404.069 26404.069 3131.7013 3173.1963 Loop time of 358.802 on 1 procs for 1000 steps with 2000 atoms Performance: 0.241 ns/day, 99.667 hours/ns, 2.787 timesteps/s 76.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 300.95 | 300.95 | 300.95 | 0.0 | 83.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092646 | 0.092646 | 0.092646 | 0.0 | 0.03 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 57.741 | 57.741 | 57.741 | 0.0 | 16.09 Other | | 0.01909 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10623 ave 10623 max 10623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746763 ave 746763 max 746763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746763 Ave neighs/atom = 373.382 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.826854834461, Press = -0.10772276583918 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -255373.65 -11074.05 -257277.95 -11156.628 319.58552 319.58552 26404.069 26404.069 3131.7013 3173.1963 43000 -255313.74 -11071.451 -257172.9 -11152.073 312.01172 312.01172 26432.676 26432.676 241.91966 245.1251 Loop time of 360.734 on 1 procs for 1000 steps with 2000 atoms Performance: 0.240 ns/day, 100.204 hours/ns, 2.772 timesteps/s 76.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 302.97 | 302.97 | 302.97 | 0.0 | 83.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086338 | 0.086338 | 0.086338 | 0.0 | 0.02 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 57.655 | 57.655 | 57.655 | 0.0 | 15.98 Other | | 0.0205 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10652 ave 10652 max 10652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746885 ave 746885 max 746885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746885 Ave neighs/atom = 373.442 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.72757174603, Press = 0.596089372848056 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -255313.74 -11071.451 -257172.9 -11152.073 312.01172 312.01172 26432.676 26432.676 241.91966 245.1251 44000 -255397.88 -11075.1 -257235.61 -11154.792 308.41412 308.41412 26447.35 26447.35 -1544.5446 -1565.0098 Loop time of 360.133 on 1 procs for 1000 steps with 2000 atoms Performance: 0.240 ns/day, 100.037 hours/ns, 2.777 timesteps/s 76.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 302.23 | 302.23 | 302.23 | 0.0 | 83.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12665 | 0.12665 | 0.12665 | 0.0 | 0.04 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 57.756 | 57.756 | 57.756 | 0.0 | 16.04 Other | | 0.01875 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10605 ave 10605 max 10605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746744 ave 746744 max 746744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746744 Ave neighs/atom = 373.372 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.696814567203, Press = -0.528268442326448 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -255397.88 -11075.1 -257235.61 -11154.792 308.41412 308.41412 26447.35 26447.35 -1544.5446 -1565.0098 45000 -255288.12 -11070.341 -257207.73 -11153.583 322.15559 322.15559 26440.343 26440.343 -577.55674 -585.20936 Loop time of 332.02 on 1 procs for 1000 steps with 2000 atoms Performance: 0.260 ns/day, 92.228 hours/ns, 3.012 timesteps/s 83.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 278.14 | 278.14 | 278.14 | 0.0 | 83.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1166 | 0.1166 | 0.1166 | 0.0 | 0.04 Output | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.00 Modify | 53.74 | 53.74 | 53.74 | 0.0 | 16.19 Other | | 0.01883 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10622 ave 10622 max 10622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746674 ave 746674 max 746674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746674 Ave neighs/atom = 373.337 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.693326900818, Press = -1.10621452146073 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -255288.12 -11070.341 -257207.73 -11153.583 322.15559 322.15559 26440.343 26440.343 -577.55674 -585.20936 46000 -255374.38 -11074.081 -257193.14 -11152.95 305.23113 305.23113 26431.068 26431.068 321.77369 326.03719 Loop time of 328.554 on 1 procs for 1000 steps with 2000 atoms Performance: 0.263 ns/day, 91.265 hours/ns, 3.044 timesteps/s 83.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 275.03 | 275.03 | 275.03 | 0.0 | 83.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072623 | 0.072623 | 0.072623 | 0.0 | 0.02 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 53.431 | 53.431 | 53.431 | 0.0 | 16.26 Other | | 0.01907 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10605 ave 10605 max 10605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746733 ave 746733 max 746733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746733 Ave neighs/atom = 373.366 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.730761891289, Press = -1.10404850584222 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -255374.38 -11074.081 -257193.14 -11152.95 305.23113 305.23113 26431.068 26431.068 321.77369 326.03719 47000 -255319.92 -11071.72 -257153.71 -11151.24 307.75231 307.75231 26429.925 26429.925 517.61587 524.47428 Loop time of 330.941 on 1 procs for 1000 steps with 2000 atoms Performance: 0.261 ns/day, 91.928 hours/ns, 3.022 timesteps/s 83.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 276.85 | 276.85 | 276.85 | 0.0 | 83.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086174 | 0.086174 | 0.086174 | 0.0 | 0.03 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 53.973 | 53.973 | 53.973 | 0.0 | 16.31 Other | | 0.03397 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10634 ave 10634 max 10634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746719 ave 746719 max 746719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746719 Ave neighs/atom = 373.36 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.760291625729, Press = -0.783780137466643 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -255319.92 -11071.72 -257153.71 -11151.24 307.75231 307.75231 26429.925 26429.925 517.61587 524.47428 48000 -255411.36 -11075.685 -257241.85 -11155.062 307.19816 307.19816 26429.703 26429.703 311.4781 315.60519 Loop time of 328.118 on 1 procs for 1000 steps with 2000 atoms Performance: 0.263 ns/day, 91.144 hours/ns, 3.048 timesteps/s 83.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 275.05 | 275.05 | 275.05 | 0.0 | 83.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085432 | 0.085432 | 0.085432 | 0.0 | 0.03 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 52.962 | 52.962 | 52.962 | 0.0 | 16.14 Other | | 0.01877 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10619 ave 10619 max 10619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746627 ave 746627 max 746627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746627 Ave neighs/atom = 373.313 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.77049449068, Press = -0.570466129771503 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -255411.36 -11075.685 -257241.85 -11155.062 307.19816 307.19816 26429.703 26429.703 311.4781 315.60519 49000 -255308.78 -11071.237 -257186.75 -11152.673 315.16644 315.16644 26442.769 26442.769 -902.19619 -914.15029 Loop time of 326.193 on 1 procs for 1000 steps with 2000 atoms Performance: 0.265 ns/day, 90.609 hours/ns, 3.066 timesteps/s 84.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 273.7 | 273.7 | 273.7 | 0.0 | 83.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085468 | 0.085468 | 0.085468 | 0.0 | 0.03 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 52.384 | 52.384 | 52.384 | 0.0 | 16.06 Other | | 0.01893 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10647 ave 10647 max 10647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746864 ave 746864 max 746864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746864 Ave neighs/atom = 373.432 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.778555181693, Press = -0.335911399940875 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -255308.78 -11071.237 -257186.75 -11152.673 315.16644 315.16644 26442.769 26442.769 -902.19619 -914.15029 50000 -255276.77 -11069.848 -257199.1 -11153.209 322.61267 322.61267 26463.59 26463.59 -3140.4083 -3182.0187 Loop time of 340.002 on 1 procs for 1000 steps with 2000 atoms Performance: 0.254 ns/day, 94.445 hours/ns, 2.941 timesteps/s 80.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 285.34 | 285.34 | 285.34 | 0.0 | 83.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10222 | 0.10222 | 0.10222 | 0.0 | 0.03 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 54.546 | 54.546 | 54.546 | 0.0 | 16.04 Other | | 0.0186 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10585 ave 10585 max 10585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746614 ave 746614 max 746614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746614 Ave neighs/atom = 373.307 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.756132473475, Press = -1.43688922536635 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -255276.77 -11069.848 -257199.1 -11153.209 322.61267 322.61267 26463.59 26463.59 -3140.4083 -3182.0187 51000 -255369.83 -11073.884 -257251.71 -11155.49 315.82483 315.82483 26435.443 26435.443 -230.79645 -233.8545 Loop time of 328.65 on 1 procs for 1000 steps with 2000 atoms Performance: 0.263 ns/day, 91.292 hours/ns, 3.043 timesteps/s 83.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 274.85 | 274.85 | 274.85 | 0.0 | 83.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0733 | 0.0733 | 0.0733 | 0.0 | 0.02 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 53.711 | 53.711 | 53.711 | 0.0 | 16.34 Other | | 0.01879 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10631 ave 10631 max 10631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746551 ave 746551 max 746551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746551 Ave neighs/atom = 373.276 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.806367886437, Press = -2.51657686097228 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -255369.83 -11073.884 -257251.71 -11155.49 315.82483 315.82483 26435.443 26435.443 -230.79645 -233.8545 52000 -255266.88 -11069.419 -257210.19 -11153.689 326.13331 326.13331 26403.372 26403.372 3343.6074 3387.9102 Loop time of 330.743 on 1 procs for 1000 steps with 2000 atoms Performance: 0.261 ns/day, 91.873 hours/ns, 3.023 timesteps/s 83.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 276.95 | 276.95 | 276.95 | 0.0 | 83.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11312 | 0.11312 | 0.11312 | 0.0 | 0.03 Output | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.00 Modify | 53.664 | 53.664 | 53.664 | 0.0 | 16.23 Other | | 0.01894 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10637 ave 10637 max 10637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746671 ave 746671 max 746671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746671 Ave neighs/atom = 373.336 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.805764774779, Press = -1.25046510978632 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -255266.88 -11069.419 -257210.19 -11153.689 326.13331 326.13331 26403.372 26403.372 3343.6074 3387.9102 53000 -255389.74 -11074.747 -257272.92 -11156.41 316.04214 316.04214 26422.349 26422.349 1133.2723 1148.2881 Loop time of 334.927 on 1 procs for 1000 steps with 2000 atoms Performance: 0.258 ns/day, 93.035 hours/ns, 2.986 timesteps/s 82.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 280.99 | 280.99 | 280.99 | 0.0 | 83.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10057 | 0.10057 | 0.10057 | 0.0 | 0.03 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 53.814 | 53.814 | 53.814 | 0.0 | 16.07 Other | | 0.01928 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10595 ave 10595 max 10595 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746780 ave 746780 max 746780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746780 Ave neighs/atom = 373.39 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.849952767886, Press = -0.169490025025723 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -255389.74 -11074.747 -257272.92 -11156.41 316.04214 316.04214 26422.349 26422.349 1133.2723 1148.2881 54000 -255328.29 -11072.083 -257215.5 -11153.919 316.71728 316.71728 26438.628 26438.628 -527.84396 -534.83789 Loop time of 301.712 on 1 procs for 1000 steps with 2000 atoms Performance: 0.286 ns/day, 83.809 hours/ns, 3.314 timesteps/s 90.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 252.77 | 252.77 | 252.77 | 0.0 | 83.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07255 | 0.07255 | 0.07255 | 0.0 | 0.02 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 48.848 | 48.848 | 48.848 | 0.0 | 16.19 Other | | 0.01963 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10631 ave 10631 max 10631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746773 ave 746773 max 746773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746773 Ave neighs/atom = 373.387 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.846257412054, Press = -0.471439887640173 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -255328.29 -11072.083 -257215.5 -11153.919 316.71728 316.71728 26438.628 26438.628 -527.84396 -534.83789 55000 -255319.76 -11071.712 -257261.51 -11155.915 325.87224 325.87224 26444.831 26444.831 -1181.296 -1196.9482 Loop time of 300.48 on 1 procs for 1000 steps with 2000 atoms Performance: 0.288 ns/day, 83.467 hours/ns, 3.328 timesteps/s 91.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 251.94 | 251.94 | 251.94 | 0.0 | 83.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07457 | 0.07457 | 0.07457 | 0.0 | 0.02 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 48.443 | 48.443 | 48.443 | 0.0 | 16.12 Other | | 0.01887 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10615 ave 10615 max 10615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746802 ave 746802 max 746802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746802 Ave neighs/atom = 373.401 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.83661035193, Press = -0.856272478431192 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -255319.76 -11071.712 -257261.51 -11155.915 325.87224 325.87224 26444.831 26444.831 -1181.296 -1196.9482 56000 -255372.35 -11073.993 -257271.32 -11156.34 318.69182 318.69182 26437.228 26437.228 -450.02776 -455.99063 Loop time of 300.964 on 1 procs for 1000 steps with 2000 atoms Performance: 0.287 ns/day, 83.601 hours/ns, 3.323 timesteps/s 91.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 252.2 | 252.2 | 252.2 | 0.0 | 83.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10307 | 0.10307 | 0.10307 | 0.0 | 0.03 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 48.637 | 48.637 | 48.637 | 0.0 | 16.16 Other | | 0.01901 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10645 ave 10645 max 10645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746725 ave 746725 max 746725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746725 Ave neighs/atom = 373.363 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.867385959752, Press = -1.51842272273977 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -255372.35 -11073.993 -257271.32 -11156.34 318.69182 318.69182 26437.228 26437.228 -450.02776 -455.99063 57000 -255272.33 -11069.656 -257134.34 -11150.4 312.48973 312.48973 26411.74 26411.74 2541.9802 2575.6615 Loop time of 301.089 on 1 procs for 1000 steps with 2000 atoms Performance: 0.287 ns/day, 83.636 hours/ns, 3.321 timesteps/s 91.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 251.85 | 251.85 | 251.85 | 0.0 | 83.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07232 | 0.07232 | 0.07232 | 0.0 | 0.02 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.00 Modify | 49.137 | 49.137 | 49.137 | 0.0 | 16.32 Other | | 0.03203 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10605 ave 10605 max 10605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746731 ave 746731 max 746731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746731 Ave neighs/atom = 373.365 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.897040118184, Press = -1.16449400824853 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -255272.33 -11069.656 -257134.34 -11150.4 312.48973 312.48973 26411.74 26411.74 2541.9802 2575.6615 58000 -255380.25 -11074.335 -257253.13 -11155.552 314.31462 314.31462 26412.695 26412.695 2170.0673 2198.8207 Loop time of 302.521 on 1 procs for 1000 steps with 2000 atoms Performance: 0.286 ns/day, 84.033 hours/ns, 3.306 timesteps/s 90.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 253.34 | 253.34 | 253.34 | 0.0 | 83.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085218 | 0.085218 | 0.085218 | 0.0 | 0.03 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 49.08 | 49.08 | 49.08 | 0.0 | 16.22 Other | | 0.01902 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10608 ave 10608 max 10608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746764 ave 746764 max 746764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746764 Ave neighs/atom = 373.382 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.93387441439, Press = 0.0384635794119221 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -255380.25 -11074.335 -257253.13 -11155.552 314.31462 314.31462 26412.695 26412.695 2170.0673 2198.8207 59000 -255286.78 -11070.283 -257183.87 -11152.548 318.3757 318.3757 26445.019 26445.019 -1152.9505 -1168.2271 Loop time of 300.174 on 1 procs for 1000 steps with 2000 atoms Performance: 0.288 ns/day, 83.382 hours/ns, 3.331 timesteps/s 91.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 251.21 | 251.21 | 251.21 | 0.0 | 83.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072625 | 0.072625 | 0.072625 | 0.0 | 0.02 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 48.875 | 48.875 | 48.875 | 0.0 | 16.28 Other | | 0.01895 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10655 ave 10655 max 10655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746889 ave 746889 max 746889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746889 Ave neighs/atom = 373.445 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.948159829513, Press = 0.229835029596516 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -255286.78 -11070.283 -257183.87 -11152.548 318.3757 318.3757 26445.019 26445.019 -1152.9505 -1168.2271 60000 -255402.74 -11075.311 -257239.84 -11154.975 308.30906 308.30906 26462.367 26462.367 -3128.8428 -3170.3 Loop time of 299.346 on 1 procs for 1000 steps with 2000 atoms Performance: 0.289 ns/day, 83.152 hours/ns, 3.341 timesteps/s 91.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 250.55 | 250.55 | 250.55 | 0.0 | 83.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070527 | 0.070527 | 0.070527 | 0.0 | 0.02 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 48.708 | 48.708 | 48.708 | 0.0 | 16.27 Other | | 0.01826 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10619 ave 10619 max 10619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746578 ave 746578 max 746578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746578 Ave neighs/atom = 373.289 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.931403434671, Press = -0.988104618510761 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -255402.74 -11075.311 -257239.84 -11154.975 308.30906 308.30906 26462.367 26462.367 -3128.8428 -3170.3 61000 -255343.35 -11072.736 -257209.3 -11153.651 313.15021 313.15021 26443.072 26443.072 -995.24616 -1008.4332 Loop time of 303.091 on 1 procs for 1000 steps with 2000 atoms Performance: 0.285 ns/day, 84.192 hours/ns, 3.299 timesteps/s 90.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 254.31 | 254.31 | 254.31 | 0.0 | 83.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093013 | 0.093013 | 0.093013 | 0.0 | 0.03 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 48.673 | 48.673 | 48.673 | 0.0 | 16.06 Other | | 0.01909 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10589 ave 10589 max 10589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746656 ave 746656 max 746656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746656 Ave neighs/atom = 373.328 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.913866323717, Press = -1.91328563137815 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -255343.35 -11072.736 -257209.3 -11153.651 313.15021 313.15021 26443.072 26443.072 -995.24616 -1008.4332 62000 -255361.68 -11073.53 -257172.78 -11152.067 303.94499 303.94499 26409.543 26409.543 2606.1904 2640.7224 Loop time of 293.342 on 1 procs for 1000 steps with 2000 atoms Performance: 0.295 ns/day, 81.484 hours/ns, 3.409 timesteps/s 93.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 245.82 | 245.82 | 245.82 | 0.0 | 83.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071113 | 0.071113 | 0.071113 | 0.0 | 0.02 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 47.431 | 47.431 | 47.431 | 0.0 | 16.17 Other | | 0.01862 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10609 ave 10609 max 10609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746791 ave 746791 max 746791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746791 Ave neighs/atom = 373.396 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.839678220665, Press = -1.30041390400271 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -255361.68 -11073.53 -257172.78 -11152.067 303.94499 303.94499 26409.543 26409.543 2606.1904 2640.7224 63000 -255360.61 -11073.484 -257246.17 -11155.25 316.44045 316.44045 26412.086 26412.086 2319.6387 2350.3739 Loop time of 305.687 on 1 procs for 1000 steps with 2000 atoms Performance: 0.283 ns/day, 84.913 hours/ns, 3.271 timesteps/s 89.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 256.17 | 256.17 | 256.17 | 0.0 | 83.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073008 | 0.073008 | 0.073008 | 0.0 | 0.02 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 49.425 | 49.425 | 49.425 | 0.0 | 16.17 Other | | 0.02035 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10641 ave 10641 max 10641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746883 ave 746883 max 746883 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746883 Ave neighs/atom = 373.442 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.83950935979, Press = -0.12046872756618 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -255360.61 -11073.484 -257246.17 -11155.25 316.44045 316.44045 26412.086 26412.086 2319.6387 2350.3739 64000 -255416.98 -11075.929 -257243.94 -11155.153 306.60598 306.60598 26437.104 26437.104 -542.57589 -549.76502 Loop time of 305.803 on 1 procs for 1000 steps with 2000 atoms Performance: 0.283 ns/day, 84.945 hours/ns, 3.270 timesteps/s 89.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 256.25 | 256.25 | 256.25 | 0.0 | 83.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073093 | 0.073093 | 0.073093 | 0.0 | 0.02 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 49.461 | 49.461 | 49.461 | 0.0 | 16.17 Other | | 0.02197 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10654 ave 10654 max 10654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746848 ave 746848 max 746848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746848 Ave neighs/atom = 373.424 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.819420558652, Press = -0.0565213367395687 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -255416.98 -11075.929 -257243.94 -11155.153 306.60598 306.60598 26437.104 26437.104 -542.57589 -549.76502 65000 -255366.15 -11073.724 -257222.19 -11154.21 311.48777 311.48777 26449.529 26449.529 -1663.8982 -1685.9449 Loop time of 301.573 on 1 procs for 1000 steps with 2000 atoms Performance: 0.286 ns/day, 83.770 hours/ns, 3.316 timesteps/s 91.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 253.36 | 253.36 | 253.36 | 0.0 | 84.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097553 | 0.097553 | 0.097553 | 0.0 | 0.03 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 48.097 | 48.097 | 48.097 | 0.0 | 15.95 Other | | 0.01854 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10595 ave 10595 max 10595 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746750 ave 746750 max 746750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746750 Ave neighs/atom = 373.375 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.837772551123, Press = -0.765105979990817 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -255366.15 -11073.724 -257222.19 -11154.21 311.48777 311.48777 26449.529 26449.529 -1663.8982 -1685.9449 66000 -255399.79 -11075.183 -257209.07 -11153.641 303.63927 303.63927 26439.752 26439.752 -728.63956 -738.29403 Loop time of 284.433 on 1 procs for 1000 steps with 2000 atoms Performance: 0.304 ns/day, 79.009 hours/ns, 3.516 timesteps/s 96.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 238.34 | 238.34 | 238.34 | 0.0 | 83.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071426 | 0.071426 | 0.071426 | 0.0 | 0.03 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 46.005 | 46.005 | 46.005 | 0.0 | 16.17 Other | | 0.01856 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10647 ave 10647 max 10647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746789 ave 746789 max 746789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746789 Ave neighs/atom = 373.394 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.835231665122, Press = -1.32834245889047 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -255399.79 -11075.183 -257209.07 -11153.641 303.63927 303.63927 26439.752 26439.752 -728.63956 -738.29403 67000 -255425.89 -11076.315 -257217.43 -11154.003 300.66178 300.66178 26406.445 26406.445 2824.8237 2862.2526 Loop time of 272.632 on 1 procs for 1000 steps with 2000 atoms Performance: 0.317 ns/day, 75.731 hours/ns, 3.668 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 228.45 | 228.45 | 228.45 | 0.0 | 83.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071665 | 0.071665 | 0.071665 | 0.0 | 0.03 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 44.094 | 44.094 | 44.094 | 0.0 | 16.17 Other | | 0.0187 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10599 ave 10599 max 10599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746780 ave 746780 max 746780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746780 Ave neighs/atom = 373.39 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.82686055092, Press = -1.20305764256252 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -255425.89 -11076.315 -257217.43 -11154.003 300.66178 300.66178 26406.445 26406.445 2824.8237 2862.2526 68000 -255345.67 -11072.836 -257247.41 -11155.303 319.15688 319.15688 26394.576 26394.576 4223.459 4279.4199 Loop time of 273.577 on 1 procs for 1000 steps with 2000 atoms Performance: 0.316 ns/day, 75.994 hours/ns, 3.655 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 229.1 | 229.1 | 229.1 | 0.0 | 83.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070835 | 0.070835 | 0.070835 | 0.0 | 0.03 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 44.386 | 44.386 | 44.386 | 0.0 | 16.22 Other | | 0.01846 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10639 ave 10639 max 10639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746816 ave 746816 max 746816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746816 Ave neighs/atom = 373.408 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.762034134918, Press = 0.478415052272745 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -255345.67 -11072.836 -257247.41 -11155.303 319.15688 319.15688 26394.576 26394.576 4223.459 4279.4199 69000 -255428.35 -11076.421 -257240.75 -11155.015 304.16437 304.16437 26442.455 26442.455 -1079.034 -1093.3312 Loop time of 272.563 on 1 procs for 1000 steps with 2000 atoms Performance: 0.317 ns/day, 75.712 hours/ns, 3.669 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 228.21 | 228.21 | 228.21 | 0.0 | 83.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070354 | 0.070354 | 0.070354 | 0.0 | 0.03 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 44.266 | 44.266 | 44.266 | 0.0 | 16.24 Other | | 0.01823 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10623 ave 10623 max 10623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746872 ave 746872 max 746872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746872 Ave neighs/atom = 373.436 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.742185236897, Press = 0.3328440950802 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -255428.35 -11076.421 -257240.75 -11155.015 304.16437 304.16437 26442.455 26442.455 -1079.034 -1093.3312 70000 -255299.36 -11070.828 -257192.14 -11152.907 317.65274 317.65274 26451.343 26451.343 -1773.3532 -1796.8501 Loop time of 272.551 on 1 procs for 1000 steps with 2000 atoms Performance: 0.317 ns/day, 75.708 hours/ns, 3.669 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 228.28 | 228.28 | 228.28 | 0.0 | 83.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070662 | 0.070662 | 0.070662 | 0.0 | 0.03 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 44.183 | 44.183 | 44.183 | 0.0 | 16.21 Other | | 0.01882 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10583 ave 10583 max 10583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746739 ave 746739 max 746739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746739 Ave neighs/atom = 373.37 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.6943989401, Press = -0.739037311624364 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -255299.36 -11070.828 -257192.14 -11152.907 317.65274 317.65274 26451.343 26451.343 -1773.3532 -1796.8501 71000 -255310.67 -11071.318 -257144.68 -11150.849 307.79131 307.79131 26438.604 26438.604 -471.22722 -477.47098 Loop time of 273.334 on 1 procs for 1000 steps with 2000 atoms Performance: 0.316 ns/day, 75.926 hours/ns, 3.659 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 228.97 | 228.97 | 228.97 | 0.0 | 83.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070563 | 0.070563 | 0.070563 | 0.0 | 0.03 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 44.275 | 44.275 | 44.275 | 0.0 | 16.20 Other | | 0.01817 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10603 ave 10603 max 10603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746657 ave 746657 max 746657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746657 Ave neighs/atom = 373.329 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.695115453091, Press = -1.14809897815915 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -255310.67 -11071.318 -257144.68 -11150.849 307.79131 307.79131 26438.604 26438.604 -471.22722 -477.47098 72000 -255386.91 -11074.624 -257200.67 -11153.276 304.39155 304.39155 26414.461 26414.461 2019.9436 2046.7079 Loop time of 278.782 on 1 procs for 1000 steps with 2000 atoms Performance: 0.310 ns/day, 77.439 hours/ns, 3.587 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 233.65 | 233.65 | 233.65 | 0.0 | 83.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07361 | 0.07361 | 0.07361 | 0.0 | 0.03 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 45.039 | 45.039 | 45.039 | 0.0 | 16.16 Other | | 0.01895 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10617 ave 10617 max 10617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746615 ave 746615 max 746615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746615 Ave neighs/atom = 373.308 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.727281370534, Press = -0.926285788618883 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -255386.91 -11074.624 -257200.67 -11153.276 304.39155 304.39155 26414.461 26414.461 2019.9436 2046.7079 73000 -255371.09 -11073.939 -257248.55 -11155.353 315.08186 315.08186 26406.43 26406.43 2908.848 2947.3902 Loop time of 269.228 on 1 procs for 1000 steps with 2000 atoms Performance: 0.321 ns/day, 74.785 hours/ns, 3.714 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 225.24 | 225.24 | 225.24 | 0.0 | 83.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068679 | 0.068679 | 0.068679 | 0.0 | 0.03 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 43.901 | 43.901 | 43.901 | 0.0 | 16.31 Other | | 0.01774 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10605 ave 10605 max 10605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746772 ave 746772 max 746772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746772 Ave neighs/atom = 373.386 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.745283198555, Press = 0.140811794153182 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -255371.09 -11073.939 -257248.55 -11155.353 315.08186 315.08186 26406.43 26406.43 2908.848 2947.3902 74000 -255412.4 -11075.73 -257236.9 -11154.848 306.19407 306.19407 26450.652 26450.652 -1933.9341 -1959.5587 Loop time of 262.747 on 1 procs for 1000 steps with 2000 atoms Performance: 0.329 ns/day, 72.985 hours/ns, 3.806 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 219.32 | 219.32 | 219.32 | 0.0 | 83.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067488 | 0.067488 | 0.067488 | 0.0 | 0.03 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 43.342 | 43.342 | 43.342 | 0.0 | 16.50 Other | | 0.01744 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10631 ave 10631 max 10631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746845 ave 746845 max 746845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746845 Ave neighs/atom = 373.423 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.753878195395, Press = 0.782941169462081 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -255412.4 -11075.73 -257236.9 -11154.848 306.19407 306.19407 26450.652 26450.652 -1933.9341 -1959.5587 75000 -255342.45 -11072.696 -257181.3 -11152.437 308.60237 308.60237 26467.342 26467.342 -3546.1194 -3593.1055 Loop time of 258.992 on 1 procs for 1000 steps with 2000 atoms Performance: 0.334 ns/day, 71.942 hours/ns, 3.861 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 216.12 | 216.12 | 216.12 | 0.0 | 83.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065888 | 0.065888 | 0.065888 | 0.0 | 0.03 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 42.793 | 42.793 | 42.793 | 0.0 | 16.52 Other | | 0.0172 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10595 ave 10595 max 10595 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746594 ave 746594 max 746594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746594 Ave neighs/atom = 373.297 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.726485016926, Press = -0.613947619523985 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -255342.45 -11072.696 -257181.3 -11152.437 308.60237 308.60237 26467.342 26467.342 -3546.1194 -3593.1055 76000 -255412.06 -11075.715 -257231.72 -11154.623 305.38211 305.38211 26437.179 26437.179 -526.77431 -533.75407 Loop time of 259.266 on 1 procs for 1000 steps with 2000 atoms Performance: 0.333 ns/day, 72.018 hours/ns, 3.857 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 216.42 | 216.42 | 216.42 | 0.0 | 83.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066649 | 0.066649 | 0.066649 | 0.0 | 0.03 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 42.766 | 42.766 | 42.766 | 0.0 | 16.49 Other | | 0.01714 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10589 ave 10589 max 10589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746414 ave 746414 max 746414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746414 Ave neighs/atom = 373.207 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.707661481312, Press = -0.996177749438146 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -255412.06 -11075.715 -257231.72 -11154.623 305.38211 305.38211 26437.179 26437.179 -526.77431 -533.75407 77000 -255346.71 -11072.881 -257265.46 -11156.086 322.01183 322.01183 26422.872 26422.872 1163.9139 1179.3357 Loop time of 259.064 on 1 procs for 1000 steps with 2000 atoms Performance: 0.334 ns/day, 71.962 hours/ns, 3.860 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 216.4 | 216.4 | 216.4 | 0.0 | 83.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06575 | 0.06575 | 0.06575 | 0.0 | 0.03 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 42.584 | 42.584 | 42.584 | 0.0 | 16.44 Other | | 0.01723 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10615 ave 10615 max 10615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746834 ave 746834 max 746834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746834 Ave neighs/atom = 373.417 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.657886339416, Press = -0.698097382687028 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -255346.71 -11072.881 -257265.46 -11156.086 322.01183 322.01183 26422.872 26422.872 1163.9139 1179.3357 78000 -255390.8 -11074.793 -257296.78 -11157.444 319.86829 319.86829 26419.72 26419.72 1371.2182 1389.3868 Loop time of 259.868 on 1 procs for 1000 steps with 2000 atoms Performance: 0.332 ns/day, 72.186 hours/ns, 3.848 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 216.84 | 216.84 | 216.84 | 0.0 | 83.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066752 | 0.066752 | 0.066752 | 0.0 | 0.03 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 42.943 | 42.943 | 42.943 | 0.0 | 16.52 Other | | 0.01734 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10638 ave 10638 max 10638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746743 ave 746743 max 746743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746743 Ave neighs/atom = 373.372 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.647518619786, Press = -0.233767482469695 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -255390.8 -11074.793 -257296.78 -11157.444 319.86829 319.86829 26419.72 26419.72 1371.2182 1389.3868 79000 -255319.51 -11071.702 -257192.27 -11152.912 314.29294 314.29294 26445.174 26445.174 -1139.6477 -1154.7481 Loop time of 259.076 on 1 procs for 1000 steps with 2000 atoms Performance: 0.333 ns/day, 71.966 hours/ns, 3.860 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 216.27 | 216.27 | 216.27 | 0.0 | 83.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067317 | 0.067317 | 0.067317 | 0.0 | 0.03 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 42.72 | 42.72 | 42.72 | 0.0 | 16.49 Other | | 0.01734 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10657 ave 10657 max 10657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746705 ave 746705 max 746705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746705 Ave neighs/atom = 373.353 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.675332112842, Press = 0.4029951800919 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -255319.51 -11071.702 -257192.27 -11152.912 314.29294 314.29294 26445.174 26445.174 -1139.6477 -1154.7481 80000 -255367 -11073.761 -257249.83 -11155.408 315.98226 315.98226 26476.341 26476.341 -4645.0522 -4706.5992 Loop time of 256.895 on 1 procs for 1000 steps with 2000 atoms Performance: 0.336 ns/day, 71.360 hours/ns, 3.893 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 214.32 | 214.32 | 214.32 | 0.0 | 83.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066359 | 0.066359 | 0.066359 | 0.0 | 0.03 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 42.493 | 42.493 | 42.493 | 0.0 | 16.54 Other | | 0.01725 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10631 ave 10631 max 10631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746587 ave 746587 max 746587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746587 Ave neighs/atom = 373.293 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.665867094003, Press = -0.64631676691972 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -255367 -11073.761 -257249.83 -11155.408 315.98226 315.98226 26476.341 26476.341 -4645.0522 -4706.5992 81000 -255332.15 -11072.25 -257234.13 -11154.728 319.19638 319.19638 26444.655 26444.655 -1190.2759 -1206.047 Loop time of 258.934 on 1 procs for 1000 steps with 2000 atoms Performance: 0.334 ns/day, 71.926 hours/ns, 3.862 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 215.93 | 215.93 | 215.93 | 0.0 | 83.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066669 | 0.066669 | 0.066669 | 0.0 | 0.03 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 42.925 | 42.925 | 42.925 | 0.0 | 16.58 Other | | 0.01736 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10569 ave 10569 max 10569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746642 ave 746642 max 746642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746642 Ave neighs/atom = 373.321 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.647903392878, Press = -1.31275663726567 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -255332.15 -11072.25 -257234.13 -11154.728 319.19638 319.19638 26444.655 26444.655 -1190.2759 -1206.047 82000 -255362.55 -11073.568 -257203.16 -11153.384 308.89771 308.89771 26416.731 26416.731 1828.6144 1852.8435 Loop time of 258.356 on 1 procs for 1000 steps with 2000 atoms Performance: 0.334 ns/day, 71.766 hours/ns, 3.871 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 215.58 | 215.58 | 215.58 | 0.0 | 83.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065784 | 0.065784 | 0.065784 | 0.0 | 0.03 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 42.696 | 42.696 | 42.696 | 0.0 | 16.53 Other | | 0.0173 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10579 ave 10579 max 10579 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746718 ave 746718 max 746718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746718 Ave neighs/atom = 373.359 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.602860140479, Press = -0.832824870129851 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -255362.55 -11073.568 -257203.16 -11153.384 308.89771 308.89771 26416.731 26416.731 1828.6144 1852.8435 83000 -255402.6 -11075.305 -257248.22 -11155.338 309.73834 309.73834 26413.785 26413.785 2054.6888 2081.9134 Loop time of 258.853 on 1 procs for 1000 steps with 2000 atoms Performance: 0.334 ns/day, 71.904 hours/ns, 3.863 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 216.16 | 216.16 | 216.16 | 0.0 | 83.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066157 | 0.066157 | 0.066157 | 0.0 | 0.03 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 42.614 | 42.614 | 42.614 | 0.0 | 16.46 Other | | 0.01708 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10639 ave 10639 max 10639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746831 ave 746831 max 746831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746831 Ave neighs/atom = 373.416 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.579554737115, Press = -0.127117153225247 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -255402.6 -11075.305 -257248.22 -11155.338 309.73834 309.73834 26413.785 26413.785 2054.6888 2081.9134 84000 -255304.98 -11071.072 -257188.56 -11152.751 316.10842 316.10842 26442.801 26442.801 -887.48989 -899.24913 Loop time of 258.442 on 1 procs for 1000 steps with 2000 atoms Performance: 0.334 ns/day, 71.789 hours/ns, 3.869 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 215.68 | 215.68 | 215.68 | 0.0 | 83.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06554 | 0.06554 | 0.06554 | 0.0 | 0.03 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 42.682 | 42.682 | 42.682 | 0.0 | 16.51 Other | | 0.01725 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10601 ave 10601 max 10601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746752 ave 746752 max 746752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746752 Ave neighs/atom = 373.376 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.557828584043, Press = 0.400293692316803 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -255304.98 -11071.072 -257188.56 -11152.751 316.10842 316.10842 26442.801 26442.801 -887.48989 -899.24913 85000 -255350.44 -11073.043 -257201.24 -11153.301 310.60912 310.60912 26490.832 26490.832 -6129.6009 -6210.8182 Loop time of 257.928 on 1 procs for 1000 steps with 2000 atoms Performance: 0.335 ns/day, 71.647 hours/ns, 3.877 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 215.16 | 215.16 | 215.16 | 0.0 | 83.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06592 | 0.06592 | 0.06592 | 0.0 | 0.03 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 42.686 | 42.686 | 42.686 | 0.0 | 16.55 Other | | 0.01704 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10613 ave 10613 max 10613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746629 ave 746629 max 746629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746629 Ave neighs/atom = 373.315 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.537680200726, Press = -0.394714544607517 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -255350.44 -11073.043 -257201.24 -11153.301 310.60912 310.60912 26490.832 26490.832 -6129.6009 -6210.8182 86000 -255453.04 -11077.492 -257250.81 -11155.451 301.70799 301.70799 26445.453 26445.453 -1511.5532 -1531.5813 Loop time of 258.663 on 1 procs for 1000 steps with 2000 atoms Performance: 0.334 ns/day, 71.851 hours/ns, 3.866 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 215.68 | 215.68 | 215.68 | 0.0 | 83.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066062 | 0.066062 | 0.066062 | 0.0 | 0.03 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 42.9 | 42.9 | 42.9 | 0.0 | 16.59 Other | | 0.01726 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10566 ave 10566 max 10566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746513 ave 746513 max 746513 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746513 Ave neighs/atom = 373.257 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.526561611416, Press = -1.10210680224876 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -255453.04 -11077.492 -257250.81 -11155.451 301.70799 301.70799 26445.453 26445.453 -1511.5532 -1531.5813 87000 -255349.09 -11072.984 -257188.21 -11152.736 308.64763 308.64763 26420.344 26420.344 1438.6189 1457.6806 Loop time of 258.085 on 1 procs for 1000 steps with 2000 atoms Performance: 0.335 ns/day, 71.690 hours/ns, 3.875 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 215.47 | 215.47 | 215.47 | 0.0 | 83.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066331 | 0.066331 | 0.066331 | 0.0 | 0.03 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 42.532 | 42.532 | 42.532 | 0.0 | 16.48 Other | | 0.01741 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10659 ave 10659 max 10659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746617 ave 746617 max 746617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746617 Ave neighs/atom = 373.308 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.502076205055, Press = -0.705931913467603 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -255349.09 -11072.984 -257188.21 -11152.736 308.64763 308.64763 26420.344 26420.344 1438.6189 1457.6806 88000 -255319.33 -11071.694 -257208.13 -11153.6 316.9852 316.9852 26418.17 26418.17 1701.5741 1724.1199 Loop time of 258.402 on 1 procs for 1000 steps with 2000 atoms Performance: 0.334 ns/day, 71.778 hours/ns, 3.870 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 215.54 | 215.54 | 215.54 | 0.0 | 83.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066727 | 0.066727 | 0.066727 | 0.0 | 0.03 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 42.781 | 42.781 | 42.781 | 0.0 | 16.56 Other | | 0.01721 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10624 ave 10624 max 10624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746745 ave 746745 max 746745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746745 Ave neighs/atom = 373.373 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.467117590958, Press = -0.115294621014284 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -255319.33 -11071.694 -257208.13 -11153.6 316.9852 316.9852 26418.17 26418.17 1701.5741 1724.1199 89000 -255373.78 -11074.055 -257214.12 -11153.86 308.85233 308.85233 26438.28 26438.28 -603.23657 -611.22945 Loop time of 258.095 on 1 procs for 1000 steps with 2000 atoms Performance: 0.335 ns/day, 71.693 hours/ns, 3.875 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 215.47 | 215.47 | 215.47 | 0.0 | 83.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066806 | 0.066806 | 0.066806 | 0.0 | 0.03 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 42.541 | 42.541 | 42.541 | 0.0 | 16.48 Other | | 0.01735 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10620 ave 10620 max 10620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746906 ave 746906 max 746906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746906 Ave neighs/atom = 373.453 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.468870230697, Press = 0.258962877796995 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -255373.78 -11074.055 -257214.12 -11153.86 308.85233 308.85233 26438.28 26438.28 -603.23657 -611.22945 90000 -255291.04 -11070.467 -257200.33 -11153.262 320.42362 320.42362 26494.408 26494.408 -6403.89 -6488.7415 Loop time of 257.952 on 1 procs for 1000 steps with 2000 atoms Performance: 0.335 ns/day, 71.653 hours/ns, 3.877 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 215.33 | 215.33 | 215.33 | 0.0 | 83.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066357 | 0.066357 | 0.066357 | 0.0 | 0.03 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 42.535 | 42.535 | 42.535 | 0.0 | 16.49 Other | | 0.01714 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10623 ave 10623 max 10623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746676 ave 746676 max 746676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746676 Ave neighs/atom = 373.338 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.468759889794, Press = -0.315860577461502 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -255291.04 -11070.467 -257200.33 -11153.262 320.42362 320.42362 26494.408 26494.408 -6403.89 -6488.7415 91000 -255337.01 -11072.461 -257223.59 -11154.27 316.61249 316.61249 26451.022 26451.022 -1885.1078 -1910.0855 Loop time of 259.797 on 1 procs for 1000 steps with 2000 atoms Performance: 0.333 ns/day, 72.166 hours/ns, 3.849 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 217.04 | 217.04 | 217.04 | 0.0 | 83.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066504 | 0.066504 | 0.066504 | 0.0 | 0.03 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 42.671 | 42.671 | 42.671 | 0.0 | 16.42 Other | | 0.01725 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10607 ave 10607 max 10607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746506 ave 746506 max 746506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746506 Ave neighs/atom = 373.253 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.4410896947, Press = -1.14291993409227 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -255337.01 -11072.461 -257223.59 -11154.27 316.61249 316.61249 26451.022 26451.022 -1885.1078 -1910.0855 92000 -255412.91 -11075.752 -257261.69 -11155.922 310.26741 310.26741 26414.243 26414.243 1940.513 1966.2248 Loop time of 259.333 on 1 procs for 1000 steps with 2000 atoms Performance: 0.333 ns/day, 72.037 hours/ns, 3.856 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 216.31 | 216.31 | 216.31 | 0.0 | 83.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066473 | 0.066473 | 0.066473 | 0.0 | 0.03 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 42.941 | 42.941 | 42.941 | 0.0 | 16.56 Other | | 0.01727 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10599 ave 10599 max 10599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746706 ave 746706 max 746706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746706 Ave neighs/atom = 373.353 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.423261873949, Press = -0.746071714061334 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -255412.91 -11075.752 -257261.69 -11155.922 310.26741 310.26741 26414.243 26414.243 1940.513 1966.2248 93000 -255303.6 -11071.012 -257245.1 -11155.203 325.83091 325.83091 26413.685 26413.685 2222.7132 2252.1641 Loop time of 259.803 on 1 procs for 1000 steps with 2000 atoms Performance: 0.333 ns/day, 72.167 hours/ns, 3.849 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 217.01 | 217.01 | 217.01 | 0.0 | 83.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066918 | 0.066918 | 0.066918 | 0.0 | 0.03 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 42.712 | 42.712 | 42.712 | 0.0 | 16.44 Other | | 0.01718 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10627 ave 10627 max 10627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746927 ave 746927 max 746927 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746927 Ave neighs/atom = 373.464 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.392174104916, Press = 0.00128216617703489 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -255303.6 -11071.012 -257245.1 -11155.203 325.83091 325.83091 26413.685 26413.685 2222.7132 2252.1641 94000 -255332.84 -11072.28 -257234.92 -11154.762 319.21435 319.21435 26436.653 26436.653 -282.75 -286.49644 Loop time of 259.163 on 1 procs for 1000 steps with 2000 atoms Performance: 0.333 ns/day, 71.990 hours/ns, 3.859 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 216.31 | 216.31 | 216.31 | 0.0 | 83.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065973 | 0.065973 | 0.065973 | 0.0 | 0.03 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 42.768 | 42.768 | 42.768 | 0.0 | 16.50 Other | | 0.0171 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10655 ave 10655 max 10655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746809 ave 746809 max 746809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746809 Ave neighs/atom = 373.404 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.390092506652, Press = 0.251524360961308 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -255332.84 -11072.28 -257234.92 -11154.762 319.21435 319.21435 26436.653 26436.653 -282.75 -286.49644 95000 -255346.78 -11072.884 -257193.52 -11152.967 309.92641 309.92641 26478.476 26478.476 -4793.8268 -4857.345 Loop time of 259.093 on 1 procs for 1000 steps with 2000 atoms Performance: 0.333 ns/day, 71.970 hours/ns, 3.860 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 216.22 | 216.22 | 216.22 | 0.0 | 83.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066562 | 0.066562 | 0.066562 | 0.0 | 0.03 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 42.793 | 42.793 | 42.793 | 0.0 | 16.52 Other | | 0.01735 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10635 ave 10635 max 10635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746647 ave 746647 max 746647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746647 Ave neighs/atom = 373.324 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.423717915777, Press = -0.252494072995845 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 95000 -255346.78 -11072.884 -257193.52 -11152.967 309.92641 309.92641 26478.476 26478.476 -4793.8268 -4857.345 96000 -255286.26 -11070.26 -257131.22 -11150.265 309.62827 309.62827 26461.597 26461.597 -2842.5116 -2880.1749 Loop time of 258.023 on 1 procs for 1000 steps with 2000 atoms Performance: 0.335 ns/day, 71.673 hours/ns, 3.876 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 215.08 | 215.08 | 215.08 | 0.0 | 83.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065757 | 0.065757 | 0.065757 | 0.0 | 0.03 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 42.865 | 42.865 | 42.865 | 0.0 | 16.61 Other | | 0.01717 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10609 ave 10609 max 10609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746453 ave 746453 max 746453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746453 Ave neighs/atom = 373.226 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.428181322679, Press = -1.35438423645785 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 96000 -255286.26 -11070.26 -257131.22 -11150.265 309.62827 309.62827 26461.597 26461.597 -2842.5116 -2880.1749 97000 -255391.68 -11074.831 -257195.32 -11153.044 302.6927 302.6927 26417.655 26417.655 1716.7853 1739.5327 Loop time of 259.463 on 1 procs for 1000 steps with 2000 atoms Performance: 0.333 ns/day, 72.073 hours/ns, 3.854 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 216.51 | 216.51 | 216.51 | 0.0 | 83.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066363 | 0.066363 | 0.066363 | 0.0 | 0.03 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 42.871 | 42.871 | 42.871 | 0.0 | 16.52 Other | | 0.01723 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10617 ave 10617 max 10617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746588 ave 746588 max 746588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746588 Ave neighs/atom = 373.294 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.459669410556, Press = -0.622546495684967 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 97000 -255391.68 -11074.831 -257195.32 -11153.044 302.6927 302.6927 26417.655 26417.655 1716.7853 1739.5327 98000 -255322.08 -11071.813 -257223.86 -11154.282 319.16275 319.16275 26417.352 26417.352 1828.3799 1852.6059 Loop time of 257.875 on 1 procs for 1000 steps with 2000 atoms Performance: 0.335 ns/day, 71.632 hours/ns, 3.878 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 214.97 | 214.97 | 214.97 | 0.0 | 83.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066142 | 0.066142 | 0.066142 | 0.0 | 0.03 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 42.822 | 42.822 | 42.822 | 0.0 | 16.61 Other | | 0.01703 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10633 ave 10633 max 10633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746730 ave 746730 max 746730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746730 Ave neighs/atom = 373.365 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.462868591225, Press = -0.0335965833346719 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 98000 -255322.08 -11071.813 -257223.86 -11154.282 319.16275 319.16275 26417.352 26417.352 1828.3799 1852.6059 99000 -255403.86 -11075.36 -257226.51 -11154.397 305.88308 305.88308 26434.954 26434.954 -209.90891 -212.6902 Loop time of 259.931 on 1 procs for 1000 steps with 2000 atoms Performance: 0.332 ns/day, 72.203 hours/ns, 3.847 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 216.93 | 216.93 | 216.93 | 0.0 | 83.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066942 | 0.066942 | 0.066942 | 0.0 | 0.03 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 42.917 | 42.917 | 42.917 | 0.0 | 16.51 Other | | 0.0173 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10613 ave 10613 max 10613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746765 ave 746765 max 746765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746765 Ave neighs/atom = 373.382 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.45628151407, Press = 0.222845631084846 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 99000 -255403.86 -11075.36 -257226.51 -11154.397 305.88308 305.88308 26434.954 26434.954 -209.90891 -212.6902 100000 -255326.77 -11072.016 -257190.68 -11152.843 312.80798 312.80798 26469.51 26469.51 -3854.6855 -3905.7601 Loop time of 258.342 on 1 procs for 1000 steps with 2000 atoms Performance: 0.334 ns/day, 71.762 hours/ns, 3.871 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 215.67 | 215.67 | 215.67 | 0.0 | 83.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065862 | 0.065862 | 0.065862 | 0.0 | 0.03 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 42.591 | 42.591 | 42.591 | 0.0 | 16.49 Other | | 0.01713 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10643 ave 10643 max 10643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746751 ave 746751 max 746751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746751 Ave neighs/atom = 373.375 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.450697199364, Press = -0.21722692677313 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 100000 -255326.77 -11072.016 -257190.68 -11152.843 312.80798 312.80798 26469.51 26469.51 -3854.6855 -3905.7601 101000 -255319.85 -11071.717 -257186.73 -11152.672 313.30677 313.30677 26467.129 26467.129 -3576.417 -3623.8045 Loop time of 257.583 on 1 procs for 1000 steps with 2000 atoms Performance: 0.335 ns/day, 71.551 hours/ns, 3.882 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 214.78 | 214.78 | 214.78 | 0.0 | 83.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066259 | 0.066259 | 0.066259 | 0.0 | 0.03 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 42.723 | 42.723 | 42.723 | 0.0 | 16.59 Other | | 0.01736 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10605 ave 10605 max 10605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746609 ave 746609 max 746609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746609 Ave neighs/atom = 373.305 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.433268290811, Press = -1.50342831201677 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 101000 -255319.85 -11071.717 -257186.73 -11152.672 313.30677 313.30677 26467.129 26467.129 -3576.417 -3623.8045 102000 -255320.79 -11071.757 -257223.82 -11154.281 319.3735 319.3735 26419.818 26419.818 1497.4373 1517.2783 Loop time of 256.566 on 1 procs for 1000 steps with 2000 atoms Performance: 0.337 ns/day, 71.268 hours/ns, 3.898 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 213.85 | 213.85 | 213.85 | 0.0 | 83.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066195 | 0.066195 | 0.066195 | 0.0 | 0.03 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 42.631 | 42.631 | 42.631 | 0.0 | 16.62 Other | | 0.01736 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10577 ave 10577 max 10577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746472 ave 746472 max 746472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746472 Ave neighs/atom = 373.236 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.411966463803, Press = -0.531319682362756 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 102000 -255320.79 -11071.757 -257223.82 -11154.281 319.3735 319.3735 26419.818 26419.818 1497.4373 1517.2783 103000 -255397.99 -11075.105 -257252.79 -11155.537 311.27946 311.27946 26416.059 26416.059 1797.0157 1820.8262 Loop time of 259.361 on 1 procs for 1000 steps with 2000 atoms Performance: 0.333 ns/day, 72.045 hours/ns, 3.856 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 216.4 | 216.4 | 216.4 | 0.0 | 83.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067338 | 0.067338 | 0.067338 | 0.0 | 0.03 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 42.876 | 42.876 | 42.876 | 0.0 | 16.53 Other | | 0.01732 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10645 ave 10645 max 10645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746728 ave 746728 max 746728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746728 Ave neighs/atom = 373.364 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.388878569058, Press = -0.0110815118028017 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 103000 -255397.99 -11075.105 -257252.79 -11155.537 311.27946 311.27946 26416.059 26416.059 1797.0157 1820.8262 104000 -255333.24 -11072.297 -257227.12 -11154.424 317.83664 317.83664 26432.767 26432.767 95.028546 96.287674 Loop time of 259.049 on 1 procs for 1000 steps with 2000 atoms Performance: 0.334 ns/day, 71.958 hours/ns, 3.860 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 216.2 | 216.2 | 216.2 | 0.0 | 83.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066442 | 0.066442 | 0.066442 | 0.0 | 0.03 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 42.764 | 42.764 | 42.764 | 0.0 | 16.51 Other | | 0.01734 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10638 ave 10638 max 10638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746864 ave 746864 max 746864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746864 Ave neighs/atom = 373.432 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.379987396219, Press = 0.230199888163173 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 104000 -255333.24 -11072.297 -257227.12 -11154.424 317.83664 317.83664 26432.767 26432.767 95.028546 96.287674 105000 -255346.83 -11072.886 -257220.97 -11154.157 314.52514 314.52514 26464.456 26464.456 -3383.1759 -3428.003 Loop time of 259.835 on 1 procs for 1000 steps with 2000 atoms Performance: 0.333 ns/day, 72.176 hours/ns, 3.849 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 216.84 | 216.84 | 216.84 | 0.0 | 83.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066167 | 0.066167 | 0.066167 | 0.0 | 0.03 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 42.907 | 42.907 | 42.907 | 0.0 | 16.51 Other | | 0.01733 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10609 ave 10609 max 10609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746749 ave 746749 max 746749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746749 Ave neighs/atom = 373.375 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.380952086772, Press = -0.0143057200236589 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 105000 -255346.83 -11072.886 -257220.97 -11154.157 314.52514 314.52514 26464.456 26464.456 -3383.1759 -3428.003 106000 -255276.1 -11069.82 -257146.94 -11150.947 313.97006 313.97006 26467.15 26467.15 -3542.6796 -3589.6201 Loop time of 257.591 on 1 procs for 1000 steps with 2000 atoms Performance: 0.335 ns/day, 71.553 hours/ns, 3.882 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 214.81 | 214.81 | 214.81 | 0.0 | 83.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066076 | 0.066076 | 0.066076 | 0.0 | 0.03 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 42.694 | 42.694 | 42.694 | 0.0 | 16.57 Other | | 0.01717 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10611 ave 10611 max 10611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746558 ave 746558 max 746558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746558 Ave neighs/atom = 373.279 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.414040085788, Press = -1.00264865919083 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 106000 -255276.1 -11069.82 -257146.94 -11150.947 313.97006 313.97006 26467.15 26467.15 -3542.6796 -3589.6201 107000 -255357.07 -11073.33 -257226.53 -11154.398 313.73994 313.73994 26421.383 26421.383 1245.4805 1261.9832 Loop time of 259.219 on 1 procs for 1000 steps with 2000 atoms Performance: 0.333 ns/day, 72.005 hours/ns, 3.858 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 216.18 | 216.18 | 216.18 | 0.0 | 83.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06608 | 0.06608 | 0.06608 | 0.0 | 0.03 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 42.952 | 42.952 | 42.952 | 0.0 | 16.57 Other | | 0.01722 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10583 ave 10583 max 10583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746552 ave 746552 max 746552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746552 Ave neighs/atom = 373.276 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.4206094313, Press = -0.619841030664414 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 107000 -255357.07 -11073.33 -257226.53 -11154.398 313.73994 313.73994 26421.383 26421.383 1245.4805 1261.9832 108000 -255169.33 -11065.189 -257122.28 -11149.877 327.74992 327.74992 26425.558 26425.558 1255.9164 1272.5573 Loop time of 259.058 on 1 procs for 1000 steps with 2000 atoms Performance: 0.334 ns/day, 71.961 hours/ns, 3.860 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 216.07 | 216.07 | 216.07 | 0.0 | 83.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067997 | 0.067997 | 0.067997 | 0.0 | 0.03 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 42.902 | 42.902 | 42.902 | 0.0 | 16.56 Other | | 0.01742 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10647 ave 10647 max 10647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746804 ave 746804 max 746804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746804 Ave neighs/atom = 373.402 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.442846094207, Press = -0.122969412598108 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 108000 -255169.33 -11065.189 -257122.28 -11149.877 327.74992 327.74992 26425.558 26425.558 1255.9164 1272.5573 109000 -255361.79 -11073.535 -257167.97 -11151.859 303.11915 303.11915 26429.085 26429.085 501.01292 507.65134 Loop time of 259.394 on 1 procs for 1000 steps with 2000 atoms Performance: 0.333 ns/day, 72.054 hours/ns, 3.855 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 216.46 | 216.46 | 216.46 | 0.0 | 83.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065418 | 0.065418 | 0.065418 | 0.0 | 0.03 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 42.855 | 42.855 | 42.855 | 0.0 | 16.52 Other | | 0.01719 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10588 ave 10588 max 10588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746685 ave 746685 max 746685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746685 Ave neighs/atom = 373.342 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.460868409805, Press = 0.11459312080217 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 109000 -255361.79 -11073.535 -257167.97 -11151.859 303.11915 303.11915 26429.085 26429.085 501.01292 507.65134 110000 -255220.31 -11067.4 -257173.95 -11152.118 327.86623 327.86623 26454.291 26454.291 -2030.5956 -2057.501 Loop time of 259.973 on 1 procs for 1000 steps with 2000 atoms Performance: 0.332 ns/day, 72.215 hours/ns, 3.847 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 216.96 | 216.96 | 216.96 | 0.0 | 83.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066478 | 0.066478 | 0.066478 | 0.0 | 0.03 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 42.932 | 42.932 | 42.932 | 0.0 | 16.51 Other | | 0.01714 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10617 ave 10617 max 10617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746645 ave 746645 max 746645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746645 Ave neighs/atom = 373.322 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.472892679921, Press = 0.0358873787491796 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 110000 -255220.31 -11067.4 -257173.95 -11152.118 327.86623 327.86623 26454.291 26454.291 -2030.5956 -2057.501 111000 -255376.07 -11074.154 -257213.54 -11153.834 308.36992 308.36992 26466.743 26466.743 -3583.7758 -3631.2608 Loop time of 258.186 on 1 procs for 1000 steps with 2000 atoms Performance: 0.335 ns/day, 71.718 hours/ns, 3.873 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 215.37 | 215.37 | 215.37 | 0.0 | 83.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068048 | 0.068048 | 0.068048 | 0.0 | 0.03 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 42.73 | 42.73 | 42.73 | 0.0 | 16.55 Other | | 0.01731 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10589 ave 10589 max 10589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746542 ave 746542 max 746542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746542 Ave neighs/atom = 373.271 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.500672175073, Press = -0.733191220152697 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 111000 -255376.07 -11074.154 -257213.54 -11153.834 308.36992 308.36992 26466.743 26466.743 -3583.7758 -3631.2608 112000 -255316.8 -11071.584 -257173.27 -11152.088 311.55897 311.55897 26423.592 26423.592 1177.6138 1193.2172 Loop time of 258.53 on 1 procs for 1000 steps with 2000 atoms Performance: 0.334 ns/day, 71.814 hours/ns, 3.868 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 215.47 | 215.47 | 215.47 | 0.0 | 83.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06705 | 0.06705 | 0.06705 | 0.0 | 0.03 Output | 3.1233e-05 | 3.1233e-05 | 3.1233e-05 | 0.0 | 0.00 Modify | 42.976 | 42.976 | 42.976 | 0.0 | 16.62 Other | | 0.01756 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10627 ave 10627 max 10627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746501 ave 746501 max 746501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746501 Ave neighs/atom = 373.25 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.492754607154, Press = -0.905113510512083 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 112000 -255316.8 -11071.584 -257173.27 -11152.088 311.55897 311.55897 26423.592 26423.592 1177.6138 1193.2172 113000 -255432.15 -11076.586 -257288.3 -11157.077 311.50671 311.50671 26400.595 26400.595 3360.1692 3404.6915 Loop time of 259.202 on 1 procs for 1000 steps with 2000 atoms Performance: 0.333 ns/day, 72.000 hours/ns, 3.858 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 216.3 | 216.3 | 216.3 | 0.0 | 83.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066491 | 0.066491 | 0.066491 | 0.0 | 0.03 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.00 Modify | 42.822 | 42.822 | 42.822 | 0.0 | 16.52 Other | | 0.01704 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10635 ave 10635 max 10635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746806 ave 746806 max 746806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746806 Ave neighs/atom = 373.403 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.474540520326, Press = -0.11924887826888 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 113000 -255432.15 -11076.586 -257288.3 -11157.077 311.50671 311.50671 26400.595 26400.595 3360.1692 3404.6915 114000 -255310.35 -11071.305 -257192.07 -11152.904 315.79701 315.79701 26422.316 26422.316 1335.0073 1352.6961 Loop time of 259.038 on 1 procs for 1000 steps with 2000 atoms Performance: 0.334 ns/day, 71.955 hours/ns, 3.860 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 216.1 | 216.1 | 216.1 | 0.0 | 83.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06667 | 0.06667 | 0.06667 | 0.0 | 0.03 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 42.851 | 42.851 | 42.851 | 0.0 | 16.54 Other | | 0.01719 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10609 ave 10609 max 10609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746847 ave 746847 max 746847 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746847 Ave neighs/atom = 373.423 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.464061705483, Press = 0.399281288459404 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 114000 -255310.35 -11071.305 -257192.07 -11152.904 315.79701 315.79701 26422.316 26422.316 1335.0073 1352.6961 115000 -255432.3 -11076.593 -257262.97 -11155.978 307.22895 307.22895 26452.352 26452.352 -2211.1716 -2240.4696 Loop time of 259.47 on 1 procs for 1000 steps with 2000 atoms Performance: 0.333 ns/day, 72.075 hours/ns, 3.854 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 216.35 | 216.35 | 216.35 | 0.0 | 83.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066271 | 0.066271 | 0.066271 | 0.0 | 0.03 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 43.038 | 43.038 | 43.038 | 0.0 | 16.59 Other | | 0.01705 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10631 ave 10631 max 10631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746769 ave 746769 max 746769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746769 Ave neighs/atom = 373.385 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.444165115952, Press = 0.118856623600167 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 115000 -255432.3 -11076.593 -257262.97 -11155.978 307.22895 307.22895 26452.352 26452.352 -2211.1716 -2240.4696 116000 -255356.12 -11073.289 -257219.07 -11154.074 312.64677 312.64677 26452.664 26452.664 -2010.6744 -2037.3158 Loop time of 258.469 on 1 procs for 1000 steps with 2000 atoms Performance: 0.334 ns/day, 71.797 hours/ns, 3.869 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 215.51 | 215.51 | 215.51 | 0.0 | 83.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065512 | 0.065512 | 0.065512 | 0.0 | 0.03 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 42.878 | 42.878 | 42.878 | 0.0 | 16.59 Other | | 0.01704 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10611 ave 10611 max 10611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746663 ave 746663 max 746663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746663 Ave neighs/atom = 373.332 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.438281824981, Press = -0.428457487045364 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 116000 -255356.12 -11073.289 -257219.07 -11154.074 312.64677 312.64677 26452.664 26452.664 -2010.6744 -2037.3158 117000 -255381.1 -11074.372 -257267.64 -11156.181 316.60663 316.60663 26430.053 26430.053 353.39914 358.08168 Loop time of 258.942 on 1 procs for 1000 steps with 2000 atoms Performance: 0.334 ns/day, 71.928 hours/ns, 3.862 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 216.14 | 216.14 | 216.14 | 0.0 | 83.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066231 | 0.066231 | 0.066231 | 0.0 | 0.03 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 42.715 | 42.715 | 42.715 | 0.0 | 16.50 Other | | 0.01731 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10605 ave 10605 max 10605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746649 ave 746649 max 746649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746649 Ave neighs/atom = 373.325 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.44310908561, Press = -0.512236915359267 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 117000 -255381.1 -11074.372 -257267.64 -11156.181 316.60663 316.60663 26430.053 26430.053 353.39914 358.08168 118000 -255366.04 -11073.72 -257209.1 -11153.642 309.30766 309.30766 26415.441 26415.441 2034.4831 2061.44 Loop time of 258.143 on 1 procs for 1000 steps with 2000 atoms Performance: 0.335 ns/day, 71.706 hours/ns, 3.874 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 215.44 | 215.44 | 215.44 | 0.0 | 83.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066346 | 0.066346 | 0.066346 | 0.0 | 0.03 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.00 Modify | 42.622 | 42.622 | 42.622 | 0.0 | 16.51 Other | | 0.0173 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10607 ave 10607 max 10607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746803 ave 746803 max 746803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746803 Ave neighs/atom = 373.401 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.459330888233, Press = -0.186350187834698 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 118000 -255366.04 -11073.72 -257209.1 -11153.642 309.30766 309.30766 26415.441 26415.441 2034.4831 2061.44 119000 -255394.16 -11074.939 -257240.61 -11155.008 309.87731 309.87731 26420.95 26420.95 1331.9838 1349.6326 Loop time of 258.043 on 1 procs for 1000 steps with 2000 atoms Performance: 0.335 ns/day, 71.679 hours/ns, 3.875 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 215.14 | 215.14 | 215.14 | 0.0 | 83.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065911 | 0.065911 | 0.065911 | 0.0 | 0.03 Output | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.00 Modify | 42.823 | 42.823 | 42.823 | 0.0 | 16.60 Other | | 0.01705 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10621 ave 10621 max 10621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746702 ave 746702 max 746702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746702 Ave neighs/atom = 373.351 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.435181294076, Press = 0.279224164491513 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 119000 -255394.16 -11074.939 -257240.61 -11155.008 309.87731 309.87731 26420.95 26420.95 1331.9838 1349.6326 120000 -255400.99 -11075.235 -257258.25 -11155.773 311.69143 311.69143 26462.531 26462.531 -3257.4798 -3300.6414 Loop time of 257.022 on 1 procs for 1000 steps with 2000 atoms Performance: 0.336 ns/day, 71.395 hours/ns, 3.891 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 214.26 | 214.26 | 214.26 | 0.0 | 83.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066463 | 0.066463 | 0.066463 | 0.0 | 0.03 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 42.674 | 42.674 | 42.674 | 0.0 | 16.60 Other | | 0.01717 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10609 ave 10609 max 10609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746745 ave 746745 max 746745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746745 Ave neighs/atom = 373.373 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.423944214549, Press = 0.3568964842991 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 120000 -255400.99 -11075.235 -257258.25 -11155.773 311.69143 311.69143 26462.531 26462.531 -3257.4798 -3300.6414 121000 -255330.24 -11072.167 -257229.32 -11154.519 318.71092 318.71092 26474.627 26474.627 -4366.8195 -4424.6798 Loop time of 258.301 on 1 procs for 1000 steps with 2000 atoms Performance: 0.334 ns/day, 71.750 hours/ns, 3.871 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 215.43 | 215.43 | 215.43 | 0.0 | 83.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066713 | 0.066713 | 0.066713 | 0.0 | 0.03 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 42.788 | 42.788 | 42.788 | 0.0 | 16.57 Other | | 0.01739 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10622 ave 10622 max 10622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746604 ave 746604 max 746604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746604 Ave neighs/atom = 373.302 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.417613971311, Press = -0.525182957751808 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 121000 -255330.24 -11072.167 -257229.32 -11154.519 318.71092 318.71092 26474.627 26474.627 -4366.8195 -4424.6798 122000 -255362.26 -11073.556 -257261.96 -11155.935 318.81508 318.81508 26432.153 26432.153 120.43358 122.02932 Loop time of 257.803 on 1 procs for 1000 steps with 2000 atoms Performance: 0.335 ns/day, 71.612 hours/ns, 3.879 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 214.99 | 214.99 | 214.99 | 0.0 | 83.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066464 | 0.066464 | 0.066464 | 0.0 | 0.03 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 42.733 | 42.733 | 42.733 | 0.0 | 16.58 Other | | 0.01711 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10599 ave 10599 max 10599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746384 ave 746384 max 746384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746384 Ave neighs/atom = 373.192 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.41455291294, Press = -0.429439295566566 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 122000 -255362.26 -11073.556 -257261.96 -11155.935 318.81508 318.81508 26432.153 26432.153 120.43358 122.02932 123000 -255369.66 -11073.877 -257224.47 -11154.309 311.28027 311.28027 26418.93 26418.93 1572.2538 1593.0862 Loop time of 257.943 on 1 procs for 1000 steps with 2000 atoms Performance: 0.335 ns/day, 71.651 hours/ns, 3.877 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 215.22 | 215.22 | 215.22 | 0.0 | 83.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065399 | 0.065399 | 0.065399 | 0.0 | 0.03 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.00 Modify | 42.636 | 42.636 | 42.636 | 0.0 | 16.53 Other | | 0.01708 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10597 ave 10597 max 10597 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746806 ave 746806 max 746806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746806 Ave neighs/atom = 373.403 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.413956330855, Press = -0.186429193574961 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 123000 -255369.66 -11073.877 -257224.47 -11154.309 311.28027 311.28027 26418.93 26418.93 1572.2538 1593.0862 124000 -255338.25 -11072.514 -257221.22 -11154.168 316.00776 316.00776 26423.073 26423.073 1179.9894 1195.6243 Loop time of 257.855 on 1 procs for 1000 steps with 2000 atoms Performance: 0.335 ns/day, 71.626 hours/ns, 3.878 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 215.31 | 215.31 | 215.31 | 0.0 | 83.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066449 | 0.066449 | 0.066449 | 0.0 | 0.03 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 42.465 | 42.465 | 42.465 | 0.0 | 16.47 Other | | 0.01717 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10637 ave 10637 max 10637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746802 ave 746802 max 746802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746802 Ave neighs/atom = 373.401 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.383069755777, Press = 0.153742467021716 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 124000 -255338.25 -11072.514 -257221.22 -11154.168 316.00776 316.00776 26423.073 26423.073 1179.9894 1195.6243 125000 -255428.84 -11076.443 -257235.85 -11154.802 303.25979 303.25979 26450.187 26450.187 -1880.2542 -1905.1676 Loop time of 259.867 on 1 procs for 1000 steps with 2000 atoms Performance: 0.332 ns/day, 72.185 hours/ns, 3.848 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 216.83 | 216.83 | 216.83 | 0.0 | 83.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067724 | 0.067724 | 0.067724 | 0.0 | 0.03 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 42.951 | 42.951 | 42.951 | 0.0 | 16.53 Other | | 0.01726 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10639 ave 10639 max 10639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746556 ave 746556 max 746556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746556 Ave neighs/atom = 373.278 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.372732374999, Press = 0.281241502765247 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 125000 -255428.84 -11076.443 -257235.85 -11154.802 303.25979 303.25979 26450.187 26450.187 -1880.2542 -1905.1676 126000 -255316.76 -11071.582 -257169.19 -11151.912 310.88238 310.88238 26480.903 26480.903 -5014.0562 -5080.4924 Loop time of 258.607 on 1 procs for 1000 steps with 2000 atoms Performance: 0.334 ns/day, 71.835 hours/ns, 3.867 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 215.75 | 215.75 | 215.75 | 0.0 | 83.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065545 | 0.065545 | 0.065545 | 0.0 | 0.03 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 42.777 | 42.777 | 42.777 | 0.0 | 16.54 Other | | 0.01698 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10607 ave 10607 max 10607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746550 ave 746550 max 746550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746550 Ave neighs/atom = 373.275 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.357445124576, Press = -0.462533597938754 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 126000 -255316.76 -11071.582 -257169.19 -11151.912 310.88238 310.88238 26480.903 26480.903 -5014.0562 -5080.4924 127000 -255347.49 -11072.915 -257230.13 -11154.554 315.95176 315.95176 26436.346 26436.346 -275.81921 -279.47381 Loop time of 257.997 on 1 procs for 1000 steps with 2000 atoms Performance: 0.335 ns/day, 71.666 hours/ns, 3.876 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 215.21 | 215.21 | 215.21 | 0.0 | 83.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06622 | 0.06622 | 0.06622 | 0.0 | 0.03 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 42.704 | 42.704 | 42.704 | 0.0 | 16.55 Other | | 0.01734 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10593 ave 10593 max 10593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746577 ave 746577 max 746577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746577 Ave neighs/atom = 373.288 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.340786799757, Press = -0.504984731339557 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 127000 -255347.49 -11072.915 -257230.13 -11154.554 315.95176 315.95176 26436.346 26436.346 -275.81921 -279.47381 128000 -255284.62 -11070.189 -257191.61 -11152.884 320.03695 320.03695 26426.251 26426.251 939.80096 952.25332 Loop time of 259.036 on 1 procs for 1000 steps with 2000 atoms Performance: 0.334 ns/day, 71.955 hours/ns, 3.860 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 216.1 | 216.1 | 216.1 | 0.0 | 83.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06627 | 0.06627 | 0.06627 | 0.0 | 0.03 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.00 Modify | 42.855 | 42.855 | 42.855 | 0.0 | 16.54 Other | | 0.01749 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10615 ave 10615 max 10615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746728 ave 746728 max 746728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746728 Ave neighs/atom = 373.364 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" 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_T313.15.out" else "print 'not_converged' file output/vol_T313.15.out" print '${V}' file output/vol_T313.15.out 26433.8061082823 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0