# 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 5.576890356838703*${_u_distance}
variable latticeconst_converted equal 5.576890356838703*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  5.5768903568387
Lattice spacing in x,y,z = 5.5768904 5.5768904 5.5768904
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (55.768904 55.768904 55.768904)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  using lattice units in orthogonal box = (0 0 0) to (55.768904 55.768904 55.768904)
  create_atoms CPU = 0.000 seconds

variable mass_converted equal 22.98977*${_u_mass}
variable mass_converted equal 22.98977*1

kim_interactions Na

WARNING: 'kim_<command>' has been renamed to 'kim <command>'. Please update your input.

kim interactions Na
#=== BEGIN kim interactions ==================================
variable kim_update equal 0
variable kim_periodic equal 1
pair_style reaxff NULL mincap 200 safezone 2
pair_coeff * * /tmp/kim-shared-library-parameter-file-directory-XXXXXXyEEOpj/ReaxFF_HOSiCeNaCl.txt Na
WARNING: Van der Waals parameters for element SI indicate inner wall+shielding, but earlier atoms indicate a different van der Waals method. This may cause division-by-zero errors. Keeping van der Waals setting for earlier atoms. (src/REAXFF/reaxff_ffield.cpp:251)
WARNING: Changed valency_val to valency_boc for X (src/REAXFF/reaxff_ffield.cpp:296)
fix reaxqeq all qeq/reaxff 1 0.0 10.0 1.0e-6 reaxff
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 22.98977

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 173450.804563749    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 173450.804563749/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 173450.804563749/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 173450.804563749/(1*1*${_u_distance})
variable      V0_metal equal 173450.804563749/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 173450.804563749*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 173450.804563749 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

CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE

Your simulation uses code contributions which should be cited:

- OpenKIM: https://doi.org/10.1007/s11837-011-0102-6

@Article{tadmor:elliott:2011,
 author = {E. B. Tadmor and R. S. Elliott and J. P. Sethna and R. E. Miller and C. A. Becker},
 title = {The potential of atomistic simulations and the {K}nowledgebase of {I}nteratomic {M}odels},
 journal = {{JOM}},
 year =    2011,
 volume =  63,
 number =  17,
 pages =   {17},
 doi =     {10.1007/s11837-011-0102-6}
}

- OpenKIM potential: https://openkim.org/cite/SM_282799919035_000#item-citation

- pair reaxff command:

@Article{Aktulga12,
 author = {H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama},
 title = {Parallel reactive molecular dynamics: Numerical methods and algorithmic techniques},
 journal = {Parallel Computing},
 year =    2012,
 volume =  38,
 pages =   {245--259}
}

- fix qeq/reaxff command:

@Article{Aktulga12,
 author = {H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama},
 title = {Parallel reactive molecular dynamics: Numerical methods and algorithmic techniques},
 journal = {Parallel Computing},
 year =    2012,
 volume =  38,
 pages =   {245--259}
}

CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE

Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 4000, page size: 100000
  master list distance cutoff = 12
  ghost atom cutoff = 12
  binsize = 6, bins = 10 10 10
  2 neighbor lists, perpetual/occasional/extra = 2 0 0
  (1) pair reaxff, perpetual
      attributes: half, newton off, ghost
      pair build: half/bin/newtoff/ghost
      stencil: full/ghost/bin/3d
      bin: standard
  (2) fix qeq/reaxff, perpetual, copy from (1)
      attributes: half, newton off
      pair build: copy
      stencil: none
      bin: none
Per MPI rank memory allocation (min/avg/max) = 147.6 | 147.6 | 147.6 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
         0   361.10217      15.658872     -1504.8457     -65.256286      313.15         313.15         173450.8       173450.8       491.76321      498.27908    
      1000   1521.9149      65.996475     -342.92704     -14.870724      312.96439      312.96439      263522.61      263522.61      724.03838      733.63189    
Loop time of 12.743 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.780 ns/day, 3.540 hours/ns, 78.475 timesteps/s
99.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 9.9552     | 9.9552     | 9.9552     |   0.0 | 78.12
Neigh   | 0.23786    | 0.23786    | 0.23786    |   0.0 |  1.87
Comm    | 0.015512   | 0.015512   | 0.015512   |   0.0 |  0.12
Output  | 0.00013019 | 0.00013019 | 0.00013019 |   0.0 |  0.00
Modify  | 2.5283     | 2.5283     | 2.5283     |   0.0 | 19.84
Other   |            | 0.006021   |            |       |  0.05

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           3220 ave        3220 max        3220 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:          65773 ave       65773 max       65773 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 65773
Ave neighs/atom = 32.8865
Neighbor list builds = 22
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${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) = 147.3 | 147.3 | 147.3 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      1000   1521.9149      65.996475     -342.92704     -14.870724      312.96439      312.96439      263522.61      263522.61      724.03838      733.63189    
      2000   1564.2557      67.832549     -272.32441     -11.809104      308.2214       308.2214       369042.26      369042.26      380.37214      385.41207    
Loop time of 8.52323 on 1 procs for 1000 steps with 2000 atoms

Performance: 10.137 ns/day, 2.368 hours/ns, 117.326 timesteps/s
99.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 6.576      | 6.576      | 6.576      |   0.0 | 77.15
Neigh   | 0.18456    | 0.18456    | 0.18456    |   0.0 |  2.17
Comm    | 0.012939   | 0.012939   | 0.012939   |   0.0 |  0.15
Output  | 7.5673e-05 | 7.5673e-05 | 7.5673e-05 |   0.0 |  0.00
Modify  | 1.7443     | 1.7443     | 1.7443     |   0.0 | 20.46
Other   |            | 0.005404   |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2756 ave        2756 max        2756 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:          46072 ave       46072 max       46072 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 46072
Ave neighs/atom = 23.036
Neighbor list builds = 22
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${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) = 146.9 | 146.9 | 146.9 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      2000   1564.2557      67.832549     -272.32441     -11.809104      308.2214       308.2214       369042.26      369042.26      380.37214      385.41207    
      3000   1634.5949      70.882742     -195.46754     -8.4762746      307.12757      307.12757      489123.02      489123.02      250.94276      254.26775    
Loop time of 6.19287 on 1 procs for 1000 steps with 2000 atoms

Performance: 13.952 ns/day, 1.720 hours/ns, 161.476 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 4.7454     | 4.7454     | 4.7454     |   0.0 | 76.63
Neigh   | 0.14852    | 0.14852    | 0.14852    |   0.0 |  2.40
Comm    | 0.011254   | 0.011254   | 0.011254   |   0.0 |  0.18
Output  | 3.7491e-05 | 3.7491e-05 | 3.7491e-05 |   0.0 |  0.00
Modify  | 1.2827     | 1.2827     | 1.2827     |   0.0 | 20.71
Other   |            | 0.004947   |            |       |  0.08

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2383 ave        2383 max        2383 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:          34110 ave       34110 max       34110 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 34110
Ave neighs/atom = 17.055
Neighbor list builds = 22
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${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) = 146.6 | 146.6 | 146.6 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      3000   1634.5949      70.882742     -195.46754     -8.4762746      307.12757      307.12757      489123.02      489123.02      250.94276      254.26775    
      4000   1699.0878      73.679421     -162.43674     -7.0439238      312.40766      312.40766      634717.63      634717.63      174.32688      176.63671    
Loop time of 4.82779 on 1 procs for 1000 steps with 2000 atoms

Performance: 17.896 ns/day, 1.341 hours/ns, 207.134 timesteps/s
99.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 3.6703     | 3.6703     | 3.6703     |   0.0 | 76.02
Neigh   | 0.12685    | 0.12685    | 0.12685    |   0.0 |  2.63
Comm    | 0.010274   | 0.010274   | 0.010274   |   0.0 |  0.21
Output  | 8.6824e-05 | 8.6824e-05 | 8.6824e-05 |   0.0 |  0.00
Modify  | 1.0156     | 1.0156     | 1.0156     |   0.0 | 21.04
Other   |            | 0.004668   |            |       |  0.10

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2158 ave        2158 max        2158 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:          26138 ave       26138 max       26138 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 26138
Ave neighs/atom = 13.069
Neighbor list builds = 22
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${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) = 146.4 | 146.4 | 146.4 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      4000   1699.0878      73.679421     -162.43674     -7.0439238      312.40766      312.40766      634717.63      634717.63      174.32688      176.63671    
      5000   1721.7419      74.661795     -125.5653      -5.4450268      310.02165      310.02165      808552.16      808552.16      126.66867      128.34703    
Loop time of 3.85173 on 1 procs for 1000 steps with 2000 atoms

Performance: 22.431 ns/day, 1.070 hours/ns, 259.624 timesteps/s
99.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 2.901      | 2.901      | 2.901      |   0.0 | 75.32
Neigh   | 0.10895    | 0.10895    | 0.10895    |   0.0 |  2.83
Comm    | 0.0093631  | 0.0093631  | 0.0093631  |   0.0 |  0.24
Output  | 2.3034e-05 | 2.3034e-05 | 2.3034e-05 |   0.0 |  0.00
Modify  | 0.82782    | 0.82782    | 0.82782    |   0.0 | 21.49
Other   |            | 0.004583   |            |       |  0.12

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           1907 ave        1907 max        1907 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:          20054 ave       20054 max       20054 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 20054
Ave neighs/atom = 10.027
Neighbor list builds = 22
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 310.845959461303, Press = 130.239002718667
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 146.3 | 146.3 | 146.3 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      5000   1721.7419      74.661795     -125.5653      -5.4450268      310.02165      310.02165      808552.16      808552.16      126.66867      128.34703    
      6000   1750.4289      75.905782     -116.81834     -5.0657227      313.36807      313.36807      1018771.4      1018771.4      94.414238      95.665226    
Loop time of 3.14334 on 1 procs for 1000 steps with 2000 atoms

Performance: 27.487 ns/day, 0.873 hours/ns, 318.133 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 2.3448     | 2.3448     | 2.3448     |   0.0 | 74.60
Neigh   | 0.093703   | 0.093703   | 0.093703   |   0.0 |  2.98
Comm    | 0.0083971  | 0.0083971  | 0.0083971  |   0.0 |  0.27
Output  | 3.5276e-05 | 3.5276e-05 | 3.5276e-05 |   0.0 |  0.00
Modify  | 0.69191    | 0.69191    | 0.69191    |   0.0 | 22.01
Other   |            | 0.004504   |            |       |  0.14

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           1720 ave        1720 max        1720 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:          15879 ave       15879 max       15879 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 15879
Ave neighs/atom = 7.9395
Neighbor list builds = 22
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.211389523639, Press = 113.001807354184
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 146.2 | 146.2 | 146.2 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      6000   1750.4289      75.905782     -116.81834     -5.0657227      313.36807      313.36807      1018771.4      1018771.4      94.414238      95.665226    
      7000   1755.2916      76.116646     -85.361066     -3.7016061      308.90486      308.90486      1277309.3      1277309.3      73.3469        74.318747    
Loop time of 2.63368 on 1 procs for 1000 steps with 2000 atoms

Performance: 32.806 ns/day, 0.732 hours/ns, 379.696 timesteps/s
99.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1.9446     | 1.9446     | 1.9446     |   0.0 | 73.84
Neigh   | 0.083593   | 0.083593   | 0.083593   |   0.0 |  3.17
Comm    | 0.0079436  | 0.0079436  | 0.0079436  |   0.0 |  0.30
Output  | 4.1658e-05 | 4.1658e-05 | 4.1658e-05 |   0.0 |  0.00
Modify  | 0.59305    | 0.59305    | 0.59305    |   0.0 | 22.52
Other   |            | 0.004445   |            |       |  0.17

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           1611 ave        1611 max        1611 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:          12446 ave       12446 max       12446 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 12446
Ave neighs/atom = 6.223
Neighbor list builds = 23
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.859250293381, Press = 100.404931588066
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 146.1 | 146.1 | 146.1 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      7000   1755.2916      76.116646     -85.361066     -3.7016061      308.90486      308.90486      1277309.3      1277309.3      73.3469        74.318747    
      8000   1803.7005      78.215854     -62.87134      -2.7263593      313.25471      313.25471      1592112.8      1592112.8      58.507308      59.28253     
Loop time of 2.24357 on 1 procs for 1000 steps with 2000 atoms

Performance: 38.510 ns/day, 0.623 hours/ns, 445.718 timesteps/s
99.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1.641      | 1.641      | 1.641      |   0.0 | 73.14
Neigh   | 0.071573   | 0.071573   | 0.071573   |   0.0 |  3.19
Comm    | 0.0075561  | 0.0075561  | 0.0075561  |   0.0 |  0.34
Output  | 3.9955e-05 | 3.9955e-05 | 3.9955e-05 |   0.0 |  0.00
Modify  | 0.51911    | 0.51911    | 0.51911    |   0.0 | 23.14
Other   |            | 0.004328   |            |       |  0.19

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           1457 ave        1457 max        1457 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:          10021 ave       10021 max       10021 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 10021
Ave neighs/atom = 5.0105
Neighbor list builds = 23
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.233238833992, Press = 89.620632091812
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 146.1 | 146.1 | 146.1 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      8000   1803.7005      78.215854     -62.87134      -2.7263593      313.25471      313.25471      1592112.8      1592112.8      58.507308      59.28253     
      9000   1798.4036      77.986159     -58.089862     -2.5190148      311.56332      311.56332      1976265        1976265        45.475743      46.078297    
Loop time of 1.89289 on 1 procs for 1000 steps with 2000 atoms

Performance: 45.644 ns/day, 0.526 hours/ns, 528.293 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1.3718     | 1.3718     | 1.3718     |   0.0 | 72.47
Neigh   | 0.059847   | 0.059847   | 0.059847   |   0.0 |  3.16
Comm    | 0.0068792  | 0.0068792  | 0.0068792  |   0.0 |  0.36
Output  | 3.7951e-05 | 3.7951e-05 | 3.7951e-05 |   0.0 |  0.00
Modify  | 0.45014    | 0.45014    | 0.45014    |   0.0 | 23.78
Other   |            | 0.004218   |            |       |  0.22

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           1333 ave        1333 max        1333 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:           7954 ave        7954 max        7954 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 7954
Ave neighs/atom = 3.977
Neighbor list builds = 23
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.706476525976, Press = 80.5714742095585
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 146.1 | 146.1 | 146.1 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      9000   1798.4036      77.986159     -58.089862     -2.5190148      311.56332      311.56332      1976265        1976265        45.475743      46.078297    
     10000   1856.82        80.519337     -41.207439     -1.7869237      318.53371      318.53371      2443556.6      2443556.6      37.889995      38.392038    
Loop time of 1.63575 on 1 procs for 1000 steps with 2000 atoms

Performance: 52.820 ns/day, 0.454 hours/ns, 611.340 timesteps/s
99.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1.1712     | 1.1712     | 1.1712     |   0.0 | 71.60
Neigh   | 0.05469    | 0.05469    | 0.05469    |   0.0 |  3.34
Comm    | 0.0065122  | 0.0065122  | 0.0065122  |   0.0 |  0.40
Output  | 3.3283e-05 | 3.3283e-05 | 3.3283e-05 |   0.0 |  0.00
Modify  | 0.3992     | 0.3992     | 0.3992     |   0.0 | 24.40
Other   |            | 0.00415    |            |       |  0.25

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           1267 ave        1267 max        1267 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:           6643 ave        6643 max        6643 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 6643
Ave neighs/atom = 3.3215
Neighbor list builds = 24
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.602845846993, Press = 72.9282227432414
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 146.1 | 146.1 | 146.1 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     10000   1856.82        80.519337     -41.207439     -1.7869237      318.53371      318.53371      2443556.6      2443556.6      37.889995      38.392038    
     11000   1853.1721      80.361148     -38.117815     -1.6529449      317.40299      317.40299      3012946.9      3012946.9      29.99076       30.388138    
Loop time of 1.4594 on 1 procs for 1000 steps with 2000 atoms

Performance: 59.202 ns/day, 0.405 hours/ns, 685.213 timesteps/s
99.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1.0327     | 1.0327     | 1.0327     |   0.0 | 70.76
Neigh   | 0.052892   | 0.052892   | 0.052892   |   0.0 |  3.62
Comm    | 0.0063109  | 0.0063109  | 0.0063109  |   0.0 |  0.43
Output  | 4.235e-05  | 4.235e-05  | 4.235e-05  |   0.0 |  0.00
Modify  | 0.36332    | 0.36332    | 0.36332    |   0.0 | 24.90
Other   |            | 0.004106   |            |       |  0.28

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           1246 ave        1246 max        1246 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:           5226 ave        5226 max        5226 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 5226
Ave neighs/atom = 2.613
Neighbor list builds = 26
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.56491003195, Press = 66.4077698366814
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 146.1 | 146.1 | 146.1 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     11000   1853.1721      80.361148     -38.117815     -1.6529449      317.40299      317.40299      3012946.9      3012946.9      29.99076       30.388138    
     12000   1798.7267      78.000171     -31.382184     -1.3608603      307.13537      307.13537      3710397.5      3710397.5      23.381413      23.691217    
Loop time of 1.27787 on 1 procs for 1000 steps with 2000 atoms

Performance: 67.612 ns/day, 0.355 hours/ns, 782.551 timesteps/s
99.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.8936     | 0.8936     | 0.8936     |   0.0 | 69.93
Neigh   | 0.047102   | 0.047102   | 0.047102   |   0.0 |  3.69
Comm    | 0.0062176  | 0.0062176  | 0.0062176  |   0.0 |  0.49
Output  | 3.3553e-05 | 3.3553e-05 | 3.3553e-05 |   0.0 |  0.00
Modify  | 0.32684    | 0.32684    | 0.32684    |   0.0 | 25.58
Other   |            | 0.004074   |            |       |  0.32

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           1142 ave        1142 max        1142 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:           4252 ave        4252 max        4252 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 4252
Ave neighs/atom = 2.126
Neighbor list builds = 26
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.750608398809, Press = 60.829407677519
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 146.1 | 146.1 | 146.1 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     12000   1798.7267      78.000171     -31.382184     -1.3608603      307.13537      307.13537      3710397.5      3710397.5      23.381413      23.691217    
     13000   1856.9252      80.523897     -24.56057      -1.0650471      315.75762      315.75762      4564552.2      4564552.2      19.213988      19.468574    
Loop time of 1.1476 on 1 procs for 1000 steps with 2000 atoms

Performance: 75.287 ns/day, 0.319 hours/ns, 871.382 timesteps/s
99.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.79163    | 0.79163    | 0.79163    |   0.0 | 68.98
Neigh   | 0.045589   | 0.045589   | 0.045589   |   0.0 |  3.97
Comm    | 0.0057777  | 0.0057777  | 0.0057777  |   0.0 |  0.50
Output  | 2.8293e-05 | 2.8293e-05 | 2.8293e-05 |   0.0 |  0.00
Modify  | 0.30057    | 0.30057    | 0.30057    |   0.0 | 26.19
Other   |            | 0.004014   |            |       |  0.35

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           1042 ave        1042 max        1042 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:           3495 ave        3495 max        3495 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3495
Ave neighs/atom = 1.7475
Neighbor list builds = 28
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.837514302465, Press = 56.0112683260372
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 146.2 | 146.2 | 146.2 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     13000   1856.9252      80.523897     -24.56057      -1.0650471      315.75762      315.75762      4564552.2      4564552.2      19.213988      19.468574    
     14000   1851.2483      80.277724     -24.67072      -1.0698237      314.82339      314.82339      5600822.3      5600822.3      15.422704      15.627055    
Loop time of 1.02463 on 1 procs for 1000 steps with 2000 atoms

Performance: 84.323 ns/day, 0.285 hours/ns, 975.960 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.69684    | 0.69684    | 0.69684    |   0.0 | 68.01
Neigh   | 0.041905   | 0.041905   | 0.041905   |   0.0 |  4.09
Comm    | 0.0054011  | 0.0054011  | 0.0054011  |   0.0 |  0.53
Output  | 2.2864e-05 | 2.2864e-05 | 2.2864e-05 |   0.0 |  0.00
Modify  | 0.27655    | 0.27655    | 0.27655    |   0.0 | 26.99
Other   |            | 0.00391    |            |       |  0.38

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:            964 ave         964 max         964 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:           2725 ave        2725 max        2725 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2725
Ave neighs/atom = 1.3625
Neighbor list builds = 29
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.80929253967, Press = 51.7723791676717
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 146.2 | 146.2 | 146.2 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     14000   1851.2483      80.277724     -24.67072      -1.0698237      314.82339      314.82339      5600822.3      5600822.3      15.422704      15.627055    
     15000   1852.4758      80.330954     -14.621243     -0.63403712     313.34286      313.34286      6868282.4      6868282.4      12.661045      12.828804    
Loop time of 0.934308 on 1 procs for 1000 steps with 2000 atoms

Performance: 92.475 ns/day, 0.260 hours/ns, 1070.311 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.62796    | 0.62796    | 0.62796    |   0.0 | 67.21
Neigh   | 0.038581   | 0.038581   | 0.038581   |   0.0 |  4.13
Comm    | 0.0050439  | 0.0050439  | 0.0050439  |   0.0 |  0.54
Output  | 2.2633e-05 | 2.2633e-05 | 2.2633e-05 |   0.0 |  0.00
Modify  | 0.25886    | 0.25886    | 0.25886    |   0.0 | 27.71
Other   |            | 0.003849   |            |       |  0.41

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:            871 ave         871 max         871 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:           2210 ave        2210 max        2210 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2210
Ave neighs/atom = 1.105
Neighbor list builds = 30
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.832600764895, Press = 48.05594397533
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 146.2 | 146.2 | 146.2 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     15000   1852.4758      80.330954     -14.621243     -0.63403712     313.34286      313.34286      6868282.4      6868282.4      12.661045      12.828804    
     16000   1867.0734      80.963965     -13.158573     -0.57060971     315.54721      315.54721      8416096.6      8416096.6      10.230461      10.366015    
Loop time of 0.845154 on 1 procs for 1000 steps with 2000 atoms

Performance: 102.230 ns/day, 0.235 hours/ns, 1183.216 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.56032    | 0.56032    | 0.56032    |   0.0 | 66.30
Neigh   | 0.034617   | 0.034617   | 0.034617   |   0.0 |  4.10
Comm    | 0.0046246  | 0.0046246  | 0.0046246  |   0.0 |  0.55
Output  | 2.3424e-05 | 2.3424e-05 | 2.3424e-05 |   0.0 |  0.00
Modify  | 0.24177    | 0.24177    | 0.24177    |   0.0 | 28.61
Other   |            | 0.003798   |            |       |  0.45

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:            795 ave         795 max         795 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:           1795 ave        1795 max        1795 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1795
Ave neighs/atom = 0.8975
Neighbor list builds = 30
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.972213687455, Press = 44.7720965491175
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 146.2 | 146.2 | 146.2 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     16000   1867.0734      80.963965     -13.158573     -0.57060972     315.54721      315.54721      8416096.6      8416096.6      10.230461      10.366015    
     17000   1875.1166      81.312751     -10.569816     -0.4583506      316.46259      316.46259      10292086       10292086       8.4885945      8.6010684    
Loop time of 0.776008 on 1 procs for 1000 steps with 2000 atoms

Performance: 111.339 ns/day, 0.216 hours/ns, 1288.647 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.50866    | 0.50866    | 0.50866    |   0.0 | 65.55
Neigh   | 0.031545   | 0.031545   | 0.031545   |   0.0 |  4.07
Comm    | 0.0044108  | 0.0044108  | 0.0044108  |   0.0 |  0.57
Output  | 2.1901e-05 | 2.1901e-05 | 2.1901e-05 |   0.0 |  0.00
Modify  | 0.22759    | 0.22759    | 0.22759    |   0.0 | 29.33
Other   |            | 0.00378    |            |       |  0.49

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:            740 ave         740 max         740 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:           1481 ave        1481 max        1481 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1481
Ave neighs/atom = 0.7405
Neighbor list builds = 30
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.894773165467, Press = 41.8467825865535
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 146.3 | 146.3 | 146.3 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     17000   1875.1166      81.312751     -10.569816     -0.4583506      316.46259      316.46259      10292086       10292086       8.4885945      8.6010684    
     18000   1866.9664      80.959325     -6.7904945     -0.29446371     314.46054      314.46054      12580369       12580369       6.9071878      6.998708     
Loop time of 0.727843 on 1 procs for 1000 steps with 2000 atoms

Performance: 118.707 ns/day, 0.202 hours/ns, 1373.922 timesteps/s
99.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.47203    | 0.47203    | 0.47203    |   0.0 | 64.85
Neigh   | 0.031132   | 0.031132   | 0.031132   |   0.0 |  4.28
Comm    | 0.0041962  | 0.0041962  | 0.0041962  |   0.0 |  0.58
Output  | 2.1821e-05 | 2.1821e-05 | 2.1821e-05 |   0.0 |  0.00
Modify  | 0.2168     | 0.2168     | 0.2168     |   0.0 | 29.79
Other   |            | 0.003662   |            |       |  0.50

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:            700 ave         700 max         700 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:           1192 ave        1192 max        1192 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1192
Ave neighs/atom = 0.596
Neighbor list builds = 32
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.850874132071, Press = 39.2381050581276
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 146.3 | 146.3 | 146.3 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     18000   1866.9664      80.959325     -6.7904943     -0.2944637      314.46054      314.46054      12580369       12580369       6.9071878      6.998708     
     19000   1847.6067      80.119809     -7.2722016     -0.31535251     311.29236      311.29236      15373332       15373332       5.5414759      5.6149005    
Loop time of 0.67922 on 1 procs for 1000 steps with 2000 atoms

Performance: 127.205 ns/day, 0.189 hours/ns, 1472.277 timesteps/s
99.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.43475    | 0.43475    | 0.43475    |   0.0 | 64.01
Neigh   | 0.031014   | 0.031014   | 0.031014   |   0.0 |  4.57
Comm    | 0.0041135  | 0.0041135  | 0.0041135  |   0.0 |  0.61
Output  | 2.1812e-05 | 2.1812e-05 | 2.1812e-05 |   0.0 |  0.00
Modify  | 0.2057     | 0.2057     | 0.2057     |   0.0 | 30.28
Other   |            | 0.003624   |            |       |  0.53

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:            668 ave         668 max         668 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:            954 ave         954 max         954 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 954
Ave neighs/atom = 0.477
Neighbor list builds = 34
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.913796505564, Press = 36.9014153594124
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 146.4 | 146.4 | 146.4 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     19000   1847.6067      80.119809     -7.2722016     -0.31535251     311.29236      311.29236      15373332       15373332       5.5414759      5.6149005    
     20000   1835.9623      79.614859     -6.6499499     -0.28836912     309.23372      309.23372      18761800       18761800       4.5034814      4.5631525    
Loop time of 0.649737 on 1 procs for 1000 steps with 2000 atoms

Performance: 132.977 ns/day, 0.180 hours/ns, 1539.084 timesteps/s
99.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.41112    | 0.41112    | 0.41112    |   0.0 | 63.27
Neigh   | 0.032045   | 0.032045   | 0.032045   |   0.0 |  4.93
Comm    | 0.004087   | 0.004087   | 0.004087   |   0.0 |  0.63
Output  | 2.8374e-05 | 2.8374e-05 | 2.8374e-05 |   0.0 |  0.00
Modify  | 0.19886    | 0.19886    | 0.19886    |   0.0 | 30.61
Other   |            | 0.003601   |            |       |  0.55

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:            637 ave         637 max         637 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:            802 ave         802 max         802 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 802
Ave neighs/atom = 0.401
Neighbor list builds = 36
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.790385567904, Press = 34.7965786810995
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 146.5 | 146.5 | 146.5 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     20000   1835.9623      79.614859     -6.6499499     -0.28836912     309.23372      309.23372      18761800       18761800       4.5034814      4.5631525    
     21000   1832.3367      79.45764      -3.3100403     -0.14353693     308.06476      308.06476      22854227       22854227       3.702727       3.7517881    
Loop time of 0.616238 on 1 procs for 1000 steps with 2000 atoms

Performance: 140.206 ns/day, 0.171 hours/ns, 1622.750 timesteps/s
99.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.38725    | 0.38725    | 0.38725    |   0.0 | 62.84
Neigh   | 0.031475   | 0.031475   | 0.031475   |   0.0 |  5.11
Comm    | 0.0039034  | 0.0039034  | 0.0039034  |   0.0 |  0.63
Output  | 2.1941e-05 | 2.1941e-05 | 2.1941e-05 |   0.0 |  0.00
Modify  | 0.19005    | 0.19005    | 0.19005    |   0.0 | 30.84
Other   |            | 0.003541   |            |       |  0.57

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:            593 ave         593 max         593 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:            630 ave         630 max         630 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 630
Ave neighs/atom = 0.315
Neighbor list builds = 37
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.608087965461, Press = 32.8938914411866
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 146.6 | 146.6 | 146.6 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     21000   1832.3367      79.45764      -3.3100403     -0.14353693     308.06476      308.06476      22854227       22854227       3.702727       3.7517881    
     22000   1868.241       81.014598     -3.8521522     -0.16704513     314.18132      314.18132      27855144       27855144       3.0995598      3.140629     
Loop time of 0.586797 on 1 procs for 1000 steps with 2000 atoms

Performance: 147.240 ns/day, 0.163 hours/ns, 1704.167 timesteps/s
99.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.36354    | 0.36354    | 0.36354    |   0.0 | 61.95
Neigh   | 0.032172   | 0.032172   | 0.032172   |   0.0 |  5.48
Comm    | 0.0037253  | 0.0037253  | 0.0037253  |   0.0 |  0.63
Output  | 2.1841e-05 | 2.1841e-05 | 2.1841e-05 |   0.0 |  0.00
Modify  | 0.18386    | 0.18386    | 0.18386    |   0.0 | 31.33
Other   |            | 0.003484   |            |       |  0.59

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:            542 ave         542 max         542 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:            509 ave         509 max         509 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 509
Ave neighs/atom = 0.2545
Neighbor list builds = 39
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.56201853172, Press = 31.1713618036457
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 146.7 | 146.7 | 146.7 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     22000   1868.241       81.014598     -3.8521523     -0.16704513     314.18132      314.18132      27855144       27855144       3.0995598      3.140629     
     23000   1868.1813      81.012006     -4.191861      -0.1817763      314.22831      314.22831      33922233       33922233       2.5210224      2.5544259    
Loop time of 0.569989 on 1 procs for 1000 steps with 2000 atoms

Performance: 151.582 ns/day, 0.158 hours/ns, 1754.420 timesteps/s
99.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.34877    | 0.34877    | 0.34877    |   0.0 | 61.19
Neigh   | 0.033879   | 0.033879   | 0.033879   |   0.0 |  5.94
Comm    | 0.0035946  | 0.0035946  | 0.0035946  |   0.0 |  0.63
Output  | 2.2061e-05 | 2.2061e-05 | 2.2061e-05 |   0.0 |  0.00
Modify  | 0.1803     | 0.1803     | 0.1803     |   0.0 | 31.63
Other   |            | 0.00343    |            |       |  0.60

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:            505 ave         505 max         505 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:            414 ave         414 max         414 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 414
Ave neighs/atom = 0.207
Neighbor list builds = 42
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.537322650072, Press = 29.604626736921
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 146.8 | 146.8 | 146.8 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     23000   1868.1813      81.012006     -4.191861      -0.1817763      314.22831      314.22831      33922233       33922233       2.5210224      2.5544259    
     24000   1893.3193      82.102096     -2.6121221     -0.11327234     318.18195      318.18195      41301325       41301325       2.1052168      2.133111     
Loop time of 0.556819 on 1 procs for 1000 steps with 2000 atoms

Performance: 155.167 ns/day, 0.155 hours/ns, 1795.916 timesteps/s
99.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.33745    | 0.33745    | 0.33745    |   0.0 | 60.60
Neigh   | 0.034706   | 0.034706   | 0.034706   |   0.0 |  6.23
Comm    | 0.0034975  | 0.0034975  | 0.0034975  |   0.0 |  0.63
Output  | 2.3234e-05 | 2.3234e-05 | 2.3234e-05 |   0.0 |  0.00
Modify  | 0.17774    | 0.17774    | 0.17774    |   0.0 | 31.92
Other   |            | 0.003397   |            |       |  0.61

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:            461 ave         461 max         461 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:            372 ave         372 max         372 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 372
Ave neighs/atom = 0.186
Neighbor list builds = 44
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.57647547167, Press = 28.1758180679004
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 147 | 147 | 147 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     24000   1893.3193      82.102096     -2.6121221     -0.11327234     318.18195      318.18195      41301325       41301325       2.1052168      2.133111     
     25000   1878.7955      81.472283     -2.8460355     -0.12341578     315.78376      315.78376      50257740       50257740       1.7161677      1.7389069    
Loop time of 0.546649 on 1 procs for 1000 steps with 2000 atoms

Performance: 158.054 ns/day, 0.152 hours/ns, 1829.327 timesteps/s
99.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.33005    | 0.33005    | 0.33005    |   0.0 | 60.38
Neigh   | 0.034827   | 0.034827   | 0.034827   |   0.0 |  6.37
Comm    | 0.0032919  | 0.0032919  | 0.0032919  |   0.0 |  0.60
Output  | 2.2993e-05 | 2.2993e-05 | 2.2993e-05 |   0.0 |  0.00
Modify  | 0.17513    | 0.17513    | 0.17513    |   0.0 | 32.04
Other   |            | 0.003332   |            |       |  0.61

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:            423 ave         423 max         423 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:            308 ave         308 max         308 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 308
Ave neighs/atom = 0.154
Neighbor list builds = 45
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.577755183241, Press = 26.8685190341058
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 147.2 | 147.2 | 147.2 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     25000   1878.7955      81.472283     -2.8460355     -0.12341578     315.78376      315.78376      50257740       50257740       1.7161677      1.7389069    
     26000   1833.5382      79.509742     -1.5731573     -0.068218556    307.97491      307.97491      61124449       61124449       1.3729142      1.3911053    
Loop time of 0.535903 on 1 procs for 1000 steps with 2000 atoms

Performance: 161.223 ns/day, 0.149 hours/ns, 1866.008 timesteps/s
99.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.31944    | 0.31944    | 0.31944    |   0.0 | 59.61
Neigh   | 0.036761   | 0.036761   | 0.036761   |   0.0 |  6.86
Comm    | 0.0031913  | 0.0031913  | 0.0031913  |   0.0 |  0.60
Output  | 2.7802e-05 | 2.7802e-05 | 2.7802e-05 |   0.0 |  0.01
Modify  | 0.17321    | 0.17321    | 0.17321    |   0.0 | 32.32
Other   |            | 0.003269   |            |       |  0.61

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:            383 ave         383 max         383 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:            247 ave         247 max         247 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 247
Ave neighs/atom = 0.1235
Neighbor list builds = 47
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.540237786691, Press = 25.6689911767976
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 147.4 | 147.4 | 147.4 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     26000   1833.5382      79.509742     -1.5731573     -0.068218559    307.97491      307.97491      61124449       61124449       1.3729142      1.3911053    
     27000   1843.139       79.926072     -1.5482548     -0.067138682    309.58197      309.58197      74238833       74238833       1.1361093      1.1511627    
Loop time of 0.523997 on 1 procs for 1000 steps with 2000 atoms

Performance: 164.886 ns/day, 0.146 hours/ns, 1908.408 timesteps/s
99.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.31009    | 0.31009    | 0.31009    |   0.0 | 59.18
Neigh   | 0.037495   | 0.037495   | 0.037495   |   0.0 |  7.16
Comm    | 0.0029769  | 0.0029769  | 0.0029769  |   0.0 |  0.57
Output  | 2.8634e-05 | 2.8634e-05 | 2.8634e-05 |   0.0 |  0.01
Modify  | 0.17019    | 0.17019    | 0.17019    |   0.0 | 32.48
Other   |            | 0.00321    |            |       |  0.61

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:            332 ave         332 max         332 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:            200 ave         200 max         200 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 200
Ave neighs/atom = 0.1
Neighbor list builds = 49
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.423189617914, Press = 24.5652699383014
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 147.8 | 147.8 | 147.8 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     27000   1843.139       79.926072     -1.5482548     -0.067138681    309.58197      309.58197      74238833       74238833       1.1361093      1.1511627    
     28000   1872.2634      81.189023     -1.3058154     -0.056625517    314.42903      314.42903      90184386       90184386       0.94870992     0.96128032   
Loop time of 0.523187 on 1 procs for 1000 steps with 2000 atoms

Performance: 165.142 ns/day, 0.145 hours/ns, 1911.362 timesteps/s
99.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.30303    | 0.30303    | 0.30303    |   0.0 | 57.92
Neigh   | 0.046151   | 0.046151   | 0.046151   |   0.0 |  8.82
Comm    | 0.0029244  | 0.0029244  | 0.0029244  |   0.0 |  0.56
Output  | 3.3043e-05 | 3.3043e-05 | 3.3043e-05 |   0.0 |  0.01
Modify  | 0.16788    | 0.16788    | 0.16788    |   0.0 | 32.09
Other   |            | 0.003163   |            |       |  0.60

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:            323 ave         323 max         323 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:            149 ave         149 max         149 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 149
Ave neighs/atom = 0.0745
Neighbor list builds = 53
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.40711256574, Press = 23.5474658776483
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 148 | 148 | 148 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     28000   1872.2634      81.189023     -1.3058154     -0.056625517    314.42903      314.42903      90184386       90184386       0.94870992     0.96128032   
     29000   1865.3702      80.890108     -1.0251763     -0.044455854    313.2251       313.2251       1.095489e+08   1.095489e+08   0.7795336      0.78986242   
Loop time of 0.517369 on 1 procs for 1000 steps with 2000 atoms

Performance: 166.999 ns/day, 0.144 hours/ns, 1932.855 timesteps/s
99.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.29837    | 0.29837    | 0.29837    |   0.0 | 57.67
Neigh   | 0.046155   | 0.046155   | 0.046155   |   0.0 |  8.92
Comm    | 0.0035723  | 0.0035723  | 0.0035723  |   0.0 |  0.69
Output  | 3.5157e-05 | 3.5157e-05 | 3.5157e-05 |   0.0 |  0.01
Modify  | 0.16615    | 0.16615    | 0.16615    |   0.0 | 32.11
Other   |            | 0.003088   |            |       |  0.60

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:            280 ave         280 max         280 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:            128 ave         128 max         128 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128
Ave neighs/atom = 0.064
Neighbor list builds = 56
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.412788787926, Press = 22.6064379624771
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 148.4 | 148.4 | 148.4 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     29000   1865.3702      80.890108     -1.0251766     -0.044455863    313.2251       313.2251       1.095489e+08   1.095489e+08   0.7795336      0.78986242   
     30000   1900.2688      82.403453     -1.0925764     -0.047378598    319.09321      319.09321      1.3303156e+08  1.3303156e+08  0.65387159     0.66253539   
Loop time of 0.516562 on 1 procs for 1000 steps with 2000 atoms

Performance: 167.260 ns/day, 0.143 hours/ns, 1935.875 timesteps/s
99.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.29445    | 0.29445    | 0.29445    |   0.0 | 57.00
Neigh   | 0.049963   | 0.049963   | 0.049963   |   0.0 |  9.67
Comm    | 0.0028399  | 0.0028399  | 0.0028399  |   0.0 |  0.55
Output  | 2.7172e-05 | 2.7172e-05 | 2.7172e-05 |   0.0 |  0.01
Modify  | 0.16625    | 0.16625    | 0.16625    |   0.0 | 32.18
Other   |            | 0.003027   |            |       |  0.59

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:            265 ave         265 max         265 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:            122 ave         122 max         122 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 122
Ave neighs/atom = 0.061
Neighbor list builds = 59
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.441174103622, Press = 21.7343246975317
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 148.9 | 148.9 | 148.9 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     30000   1900.2688      82.403453     -1.0925771     -0.047378628    319.09321      319.09321      1.3303156e+08  1.3303156e+08  0.65387159     0.66253539   
     31000   1826.116       79.187882     -1.6562346     -0.07182113     306.74322      306.74322      1.6155571e+08  1.6155571e+08  0.51651963     0.52336351   
Loop time of 0.52314 on 1 procs for 1000 steps with 2000 atoms

Performance: 165.157 ns/day, 0.145 hours/ns, 1911.534 timesteps/s
99.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.29491    | 0.29491    | 0.29491    |   0.0 | 56.37
Neigh   | 0.056253   | 0.056253   | 0.056253   |   0.0 | 10.75
Comm    | 0.0027927  | 0.0027927  | 0.0027927  |   0.0 |  0.53
Output  | 3.0949e-05 | 3.0949e-05 | 3.0949e-05 |   0.0 |  0.01
Modify  | 0.16619    | 0.16619    | 0.16619    |   0.0 | 31.77
Other   |            | 0.002963   |            |       |  0.57

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:            254 ave         254 max         254 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:            106 ave         106 max         106 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 106
Ave neighs/atom = 0.053
Neighbor list builds = 63
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.459693916033, Press = 20.9242438137964
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 149.4 | 149.4 | 149.4 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     31000   1826.116       79.187882     -1.6562348     -0.07182114     306.74322      306.74322      1.6155571e+08  1.6155571e+08  0.51651963     0.52336351   
     32000   1872.7166      81.208676     -0.84361004    -0.036582393    314.42752      314.42752      1.9613573e+08  1.9613573e+08  0.43662267     0.44240792   
Loop time of 0.530794 on 1 procs for 1000 steps with 2000 atoms

Performance: 162.775 ns/day, 0.147 hours/ns, 1883.970 timesteps/s
99.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.29384    | 0.29384    | 0.29384    |   0.0 | 55.36
Neigh   | 0.065645   | 0.065645   | 0.065645   |   0.0 | 12.37
Comm    | 0.0040357  | 0.0040357  | 0.0040357  |   0.0 |  0.76
Output  | 3.6989e-05 | 3.6989e-05 | 3.6989e-05 |   0.0 |  0.01
Modify  | 0.16428    | 0.16428    | 0.16428    |   0.0 | 30.95
Other   |            | 0.00296    |            |       |  0.56

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:            250 ave         250 max         250 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:             85 ave          85 max          85 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 85
Ave neighs/atom = 0.0425
Neighbor list builds = 67
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
jump SELF unstable
print "ERROR: System volume ${V_metal} A^3 has become larger than ${V0_metal_times1000} A^3. Aborting calculation."
ERROR: System volume 196135733.346827 A^3 has become larger than 173450804.563749 A^3. Aborting calculation.
Total wall time: 0:01:03