# 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 5.355957195162773*${_u_distance}
variable latticeconst_converted equal 5.355957195162773*1
lattice       diamond  ${latticeconst_converted}
lattice       diamond  5.35595719516277
Lattice spacing in x,y,z = 5.3559572 5.3559572 5.3559572
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (53.559572 53.559572 53.559572)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 8000 atoms
  using lattice units in orthogonal box = (0 0 0) to (53.559572 53.559572 53.559572)
  create_atoms CPU = 0.009 seconds

variable mass_converted equal 28.0855*${_u_mass}
variable mass_converted equal 28.0855*1

kim_interactions Si

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

kim interactions Si
#=== BEGIN kim interactions ==================================
variable kim_update equal 0
variable kim_periodic equal 1
pair_style reax/c  NULL safezone 3.0 mincap 100
pair_coeff * * /tmp/kim-shared-library-parameter-file-directory-XXXXXX1Wa7oJ/ffield-CaSiOH-lammps.reax.txt Si
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/reax 1 0.0 10.0 1.0e-6 reax/c
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 28.0855

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 153642.474252245    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 153642.474252245/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 153642.474252245/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 153642.474252245/(1*1*${_u_distance})
variable      V0_metal equal 153642.474252245/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 153642.474252245*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 153642.474252245 Angstroms^3

# set the time step to 0.001 picoseconds
variable timestep_converted equal 0.001*${_u_time}
variable timestep_converted equal 0.001*1000
timestep ${timestep_converted}
timestep 1

variable temp_converted equal 293.15*${_u_temperature}
variable temp_converted equal 293.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1000
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*0.986923266716013
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1000

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 293.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 100               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 100               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 100               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 100               iso 0 0 1000

# compute the time averages of pressure, temperature, and volume, respectively
# ignore the first 5000 timesteps
variable      etotal_metal equal etotal/${_u_energy}
variable      etotal_metal equal etotal/23.0605480120695
variable      pe_metal equal pe/${_u_energy}
variable      pe_metal equal pe/23.0605480120695
variable      T_metal equal temp/${_u_temperature}
variable      T_metal equal temp/1
variable      V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V_metal equal vol/(1*${_u_distance}*${_u_distance})
variable      V_metal equal vol/(1*1*${_u_distance})
variable      V_metal equal vol/(1*1*1)
variable      P_metal equal press/${_u_pressure}
variable      P_metal equal press/0.986923266716013
fix           avgmyTemp  all ave/time 5 20 100 v_T_metal  ave running start 5000
fix           avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000
fix           avgmyVol   all ave/time 5 20 100 v_V_metal   ave running start 5000

# extract fix quantities into variables so they can be used in if-else logic later.
variable      T equal f_avgmyTemp
variable      P equal f_avgmyPress
variable      V equal f_avgmyVol

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "293.15 - 0.2"
variable      T_up  equal  "293.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

# print to logfile every 1000 timesteps
thermo_style  custom step etotal v_etotal_metal pe v_pe_metal               temp v_T_metal vol v_V_metal press v_P_metal
thermo        1000

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000

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_714124634215_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 = 9 9 9
  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: full/ghost/bin/3d
      bin: standard
  (2) fix qeq/reax, perpetual, copy from (1)
      attributes: half, newton off
      pair build: copy
      stencil: none
      bin: none
Per MPI rank memory allocation (min/avg/max) = 893.6 | 893.6 | 893.6 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
         0  -831655.01     -36063.974     -838644.73     -36367.077      293.15         293.15         153642.47      153642.47      2079.6315      2107.1866    
      1000  -824058.32     -35734.551     -831241.93     -36046.061      301.28153      301.28153      153459.06      153459.06      290.59913      294.44957    
Loop time of 1660.41 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.052 ns/day, 461.226 hours/ns, 0.602 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    | 1310.2     | 1310.2     | 1310.2     |   0.0 | 78.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.42799    | 0.42799    | 0.42799    |   0.0 |  0.03
Output  | 0.00031599 | 0.00031599 | 0.00031599 |   0.0 |  0.00
Modify  | 349.65     | 349.65     | 349.65     |   0.0 | 21.06
Other   |            | 0.1835     |            |       |  0.01

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          15171 ave       15171 max       15171 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:     1.8731e+06 ave  1.8731e+06 max  1.8731e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1873098
Ave neighs/atom = 234.13725
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${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) = 892.2 | 892.2 | 892.2 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      1000  -824058.32     -35734.551     -831241.93     -36046.061      301.28153      301.28153      153459.06      153459.06      290.59913      294.44957    
      2000  -824884.87     -35770.393     -831365.07     -36051.401      271.78037      271.78037      153377.26      153377.26      445.83059      451.73785    
Loop time of 1901.47 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.045 ns/day, 528.187 hours/ns, 0.526 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    | 1515.3     | 1515.3     | 1515.3     |   0.0 | 79.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.49156    | 0.49156    | 0.49156    |   0.0 |  0.03
Output  | 0.00044421 | 0.00044421 | 0.00044421 |   0.0 |  0.00
Modify  | 385.5      | 385.5      | 385.5      |   0.0 | 20.27
Other   |            | 0.2035     |            |       |  0.01

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          15751 ave       15751 max       15751 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    1.83216e+06 ave 1.83216e+06 max 1.83216e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1832160
Ave neighs/atom = 229.02
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${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) = 892.3 | 892.3 | 892.3 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      2000  -824884.87     -35770.393     -831365.07     -36051.401      271.78037      271.78037      153377.26      153377.26      445.83059      451.73785    
      3000  -824376.6      -35748.352     -831429.84     -36054.21       295.81421      295.81421      153594.32      153594.32     -550.65952     -557.95576    
Loop time of 1676.1 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.052 ns/day, 465.585 hours/ns, 0.597 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    | 1323.7     | 1323.7     | 1323.7     |   0.0 | 78.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.43941    | 0.43941    | 0.43941    |   0.0 |  0.03
Output  | 0.0003631  | 0.0003631  | 0.0003631  |   0.0 |  0.00
Modify  | 351.76     | 351.76     | 351.76     |   0.0 | 20.99
Other   |            | 0.1846     |            |       |  0.01

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          15833 ave       15833 max       15833 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    1.83477e+06 ave 1.83477e+06 max 1.83477e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1834770
Ave neighs/atom = 229.34625
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${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) = 892.2 | 892.2 | 892.2 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      3000  -824376.6      -35748.352     -831429.84     -36054.21       295.81421      295.81421      153594.32      153594.32     -550.65952     -557.95576    
      4000  -824714.06     -35762.986     -831530.93     -36058.594      285.90061      285.90061      153587.82      153587.82     -497.92134     -504.5188     
Loop time of 1667.59 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.052 ns/day, 463.220 hours/ns, 0.600 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    | 1315.8     | 1315.8     | 1315.8     |   0.0 | 78.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.43738    | 0.43738    | 0.43738    |   0.0 |  0.03
Output  | 0.00030875 | 0.00030875 | 0.00030875 |   0.0 |  0.00
Modify  | 351.16     | 351.16     | 351.16     |   0.0 | 21.06
Other   |            | 0.1846     |            |       |  0.01

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          15718 ave       15718 max       15718 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    1.83129e+06 ave 1.83129e+06 max 1.83129e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1831293
Ave neighs/atom = 228.91162
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${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) = 892.2 | 892.2 | 892.2 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      4000  -824714.06     -35762.986     -831530.93     -36058.594      285.90061      285.90061      153587.82      153587.82     -497.92134     -504.5188     
      5000  -824534.69     -35755.208     -831458.42     -36055.449      290.38222      290.38222      153548.78      153548.78     -216.19235     -219.0569     
Loop time of 1825.99 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.047 ns/day, 507.218 hours/ns, 0.548 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    | 1450.4     | 1450.4     | 1450.4     |   0.0 | 79.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.47917    | 0.47917    | 0.47917    |   0.0 |  0.03
Output  | 0.00027428 | 0.00027428 | 0.00027428 |   0.0 |  0.00
Modify  | 374.86     | 374.86     | 374.86     |   0.0 | 20.53
Other   |            | 0.1973     |            |       |  0.01

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          15838 ave       15838 max       15838 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    1.83144e+06 ave 1.83144e+06 max 1.83144e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1831445
Ave neighs/atom = 228.93062
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 296.398030870868, Press = 57.9687736126822
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 892.2 | 892.2 | 892.2 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      5000  -824534.69     -35755.208     -831458.42     -36055.449      290.38222      290.38222      153548.78      153548.78     -216.19235     -219.0569     
      6000  -824571.13     -35756.788     -831463.12     -36055.653      289.0512       289.0512       153559.9       153559.9      -275.52612     -279.17684    
Loop time of 1830.48 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.047 ns/day, 508.467 hours/ns, 0.546 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    | 1454.7     | 1454.7     | 1454.7     |   0.0 | 79.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.48307    | 0.48307    | 0.48307    |   0.0 |  0.03
Output  | 0.00041696 | 0.00041696 | 0.00041696 |   0.0 |  0.00
Modify  | 375.14     | 375.14     | 375.14     |   0.0 | 20.49
Other   |            | 0.199      |            |       |  0.01

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          15766 ave       15766 max       15766 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    1.83153e+06 ave 1.83153e+06 max 1.83153e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1831526
Ave neighs/atom = 228.94075
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.788317914917, Press = 15.4107438735356
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 892.1 | 892.1 | 892.1 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      6000  -824571.13     -35756.788     -831463.12     -36055.653      289.0512       289.0512       153559.9       153559.9      -275.52612     -279.17684    
      7000  -824667.26     -35760.957     -831596.8      -36061.45       290.62626      290.62626      153567.43      153567.43     -370.04501     -374.9481     
Loop time of 1884.29 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.046 ns/day, 523.413 hours/ns, 0.531 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    | 1497.8     | 1497.8     | 1497.8     |   0.0 | 79.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.49734    | 0.49734    | 0.49734    |   0.0 |  0.03
Output  | 0.00038777 | 0.00038777 | 0.00038777 |   0.0 |  0.00
Modify  | 385.75     | 385.75     | 385.75     |   0.0 | 20.47
Other   |            | 0.2037     |            |       |  0.01

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          15724 ave       15724 max       15724 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    1.83068e+06 ave 1.83068e+06 max 1.83068e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1830679
Ave neighs/atom = 228.83488
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.297476268109, Press = 23.9125659881616
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 892.2 | 892.2 | 892.2 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      7000  -824667.26     -35760.957     -831596.8      -36061.45       290.62626      290.62626      153567.43      153567.43     -370.04501     -374.9481     
      8000  -824464.42     -35752.161     -831567.51     -36060.18       297.90448      297.90448      153449.26      153449.26      483.52718      489.93392    
Loop time of 1911.99 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.045 ns/day, 531.109 hours/ns, 0.523 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1522.1     | 1522.1     | 1522.1     |   0.0 | 79.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.49815    | 0.49815    | 0.49815    |   0.0 |  0.03
Output  | 0.00035863 | 0.00035863 | 0.00035863 |   0.0 |  0.00
Modify  | 389.23     | 389.23     | 389.23     |   0.0 | 20.36
Other   |            | 0.2026     |            |       |  0.01

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          15841 ave       15841 max       15841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    1.83125e+06 ave 1.83125e+06 max 1.83125e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1831253
Ave neighs/atom = 228.90662
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.145550273593, Press = 6.74842383997618
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 892.2 | 892.2 | 892.2 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      8000  -824464.42     -35752.161     -831567.51     -36060.18       297.90448      297.90448      153449.26      153449.26      483.52719      489.93392    
      9000  -824717.29     -35763.126     -831500.93     -36057.293      284.50664      284.50664      153523.67      153523.67     -125.17562     -126.8342     
Loop time of 1743.15 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.050 ns/day, 484.208 hours/ns, 0.574 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    | 1377.3     | 1377.3     | 1377.3     |   0.0 | 79.01
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.45983    | 0.45983    | 0.45983    |   0.0 |  0.03
Output  | 0.0003871  | 0.0003871  | 0.0003871  |   0.0 |  0.00
Modify  | 365.17     | 365.17     | 365.17     |   0.0 | 20.95
Other   |            | 0.1887     |            |       |  0.01

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          15778 ave       15778 max       15778 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    1.83312e+06 ave 1.83312e+06 max 1.83312e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1833119
Ave neighs/atom = 229.13987
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.102945130037, Press = 1.65058655495047
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 892.2 | 892.2 | 892.2 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      9000  -824717.29     -35763.126     -831500.93     -36057.293      284.50664      284.50664      153523.67      153523.67     -125.17562     -126.8342     
     10000  -824496.11     -35753.535     -831578.61     -36060.661      297.04098      297.04098      153495.75      153495.75      220.53321      223.45528    
Loop time of 1801.83 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.048 ns/day, 500.508 hours/ns, 0.555 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1429.4     | 1429.4     | 1429.4     |   0.0 | 79.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.46826    | 0.46826    | 0.46826    |   0.0 |  0.03
Output  | 0.00029034 | 0.00029034 | 0.00029034 |   0.0 |  0.00
Modify  | 371.79     | 371.79     | 371.79     |   0.0 | 20.63
Other   |            | 0.192      |            |       |  0.01

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          15780 ave       15780 max       15780 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    1.83245e+06 ave 1.83245e+06 max 1.83245e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1832454
Ave neighs/atom = 229.05675
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.186505300252, Press = 4.27389857232256
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 892.2 | 892.2 | 892.2 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     10000  -824496.11     -35753.535     -831578.61     -36060.661      297.04098      297.04098      153495.75      153495.75      220.53321      223.45528    
     11000  -824506.03     -35753.965     -831658.04     -36064.106      299.9566       299.9566       153411.16      153411.16      829.01525      839.9997     
Loop time of 1643.69 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.053 ns/day, 456.581 hours/ns, 0.608 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    | 1293.9     | 1293.9     | 1293.9     |   0.0 | 78.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.43704    | 0.43704    | 0.43704    |   0.0 |  0.03
Output  | 0.00027652 | 0.00027652 | 0.00027652 |   0.0 |  0.00
Modify  | 349.2      | 349.2      | 349.2      |   0.0 | 21.24
Other   |            | 0.1776     |            |       |  0.01

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          15739 ave       15739 max       15739 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    1.83191e+06 ave 1.83191e+06 max 1.83191e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1831913
Ave neighs/atom = 228.98913
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.265469626599, Press = 3.06151346887262
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 892.2 | 892.2 | 892.2 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     11000  -824506.03     -35753.965     -831658.04     -36064.106      299.9566       299.9566       153411.16      153411.16      829.01525      839.9997     
     12000  -824586.32     -35757.447     -831554.39     -36059.611      292.24198      292.24198      153511.75      153511.75      20.956887      21.234566    
Loop time of 1801.39 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.048 ns/day, 500.385 hours/ns, 0.555 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    | 1427.1     | 1427.1     | 1427.1     |   0.0 | 79.22
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.47101    | 0.47101    | 0.47101    |   0.0 |  0.03
Output  | 0.00037786 | 0.00037786 | 0.00037786 |   0.0 |  0.00
Modify  | 373.65     | 373.65     | 373.65     |   0.0 | 20.74
Other   |            | 0.1922     |            |       |  0.01

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          15789 ave       15789 max       15789 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    1.83255e+06 ave 1.83255e+06 max 1.83255e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1832551
Ave neighs/atom = 229.06887
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.396417537828, Press = -2.02942049008523
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 892.2 | 892.2 | 892.2 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     12000  -824586.32     -35757.447     -831554.39     -36059.611      292.24198      292.24198      153511.75      153511.75      20.956887      21.234566    
     13000  -824683.57     -35761.664     -831498.79     -36057.2        285.83135      285.83135      153498.86      153498.86      102.90373      104.2672     
Loop time of 1885.8 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.046 ns/day, 523.833 hours/ns, 0.530 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    | 1500.4     | 1500.4     | 1500.4     |   0.0 | 79.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.49624    | 0.49624    | 0.49624    |   0.0 |  0.03
Output  | 0.00051801 | 0.00051801 | 0.00051801 |   0.0 |  0.00
Modify  | 384.73     | 384.73     | 384.73     |   0.0 | 20.40
Other   |            | 0.2014     |            |       |  0.01

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          15858 ave       15858 max       15858 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    1.83225e+06 ave 1.83225e+06 max 1.83225e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1832247
Ave neighs/atom = 229.03088
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.36283244359, Press = 0.0214056333008124
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 892.2 | 892.2 | 892.2 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     13000  -824683.57     -35761.664     -831498.79     -36057.2        285.83135      285.83135      153498.86      153498.86      102.90373      104.2672     
     14000  -824514.99     -35754.353     -831457.94     -36055.428      291.18837      291.18837      153629.79      153629.79     -689.68105     -698.81932    
Loop time of 1755.53 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.049 ns/day, 487.647 hours/ns, 0.570 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    | 1388.5     | 1388.5     | 1388.5     |   0.0 | 79.09
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.46254    | 0.46254    | 0.46254    |   0.0 |  0.03
Output  | 0.00027635 | 0.00027635 | 0.00027635 |   0.0 |  0.00
Modify  | 366.39     | 366.39     | 366.39     |   0.0 | 20.87
Other   |            | 0.1868     |            |       |  0.01

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          15735 ave       15735 max       15735 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    1.83274e+06 ave 1.83274e+06 max 1.83274e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1832735
Ave neighs/atom = 229.09187
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.260557932927, Press = -0.548658856532194
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 892.1 | 892.1 | 892.1 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     14000  -824514.99     -35754.353     -831457.94     -36055.428      291.18837      291.18837      153629.79      153629.79     -689.68105     -698.81932    
     15000  -824612.62     -35758.588     -831607.74     -36061.924      293.37622      293.37622      153669.44      153669.44     -865.3346      -876.80029    
Loop time of 1674.67 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.052 ns/day, 465.187 hours/ns, 0.597 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    | 1322.1     | 1322.1     | 1322.1     |   0.0 | 78.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.43491    | 0.43491    | 0.43491    |   0.0 |  0.03
Output  | 0.00033628 | 0.00033628 | 0.00033628 |   0.0 |  0.00
Modify  | 351.98     | 351.98     | 351.98     |   0.0 | 21.02
Other   |            | 0.183      |            |       |  0.01

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          15703 ave       15703 max       15703 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    1.83048e+06 ave 1.83048e+06 max 1.83048e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1830480
Ave neighs/atom = 228.81
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.213845117908, Press = 0.260241688538513
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 892.1 | 892.1 | 892.1 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     15000  -824612.62     -35758.588     -831607.74     -36061.924      293.37622      293.37622      153669.44      153669.44     -865.3346      -876.80029    
     16000  -824608.66     -35758.416     -831610.07     -36062.026      293.64023      293.64023      153585.42      153585.42     -372.2038      -377.1355     
Loop time of 1800.4 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.048 ns/day, 500.112 hours/ns, 0.555 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1426.8     | 1426.8     | 1426.8     |   0.0 | 79.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.4716     | 0.4716     | 0.4716     |   0.0 |  0.03
Output  | 0.00027353 | 0.00027353 | 0.00027353 |   0.0 |  0.00
Modify  | 372.93     | 372.93     | 372.93     |   0.0 | 20.71
Other   |            | 0.1939     |            |       |  0.01

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          15730 ave       15730 max       15730 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:     1.8296e+06 ave  1.8296e+06 max  1.8296e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1829599
Ave neighs/atom = 228.69987
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.279740809105, Press = 0.650259337463712
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 892.1 | 892.1 | 892.1 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     16000  -824608.66     -35758.416     -831610.07     -36062.026      293.64023      293.64023      153585.42      153585.42     -372.2038      -377.1355     
     17000  -824411.19     -35749.852     -831556.8      -36059.716      299.68833      299.68833      153570.87      153570.87     -248.62434     -251.91861    
Loop time of 1768.39 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.049 ns/day, 491.220 hours/ns, 0.565 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    | 1399.8     | 1399.8     | 1399.8     |   0.0 | 79.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.46936    | 0.46936    | 0.46936    |   0.0 |  0.03
Output  | 0.00029043 | 0.00029043 | 0.00029043 |   0.0 |  0.00
Modify  | 367.93     | 367.93     | 367.93     |   0.0 | 20.81
Other   |            | 0.1919     |            |       |  0.01

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          15749 ave       15749 max       15749 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    1.83064e+06 ave 1.83064e+06 max 1.83064e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1830636
Ave neighs/atom = 228.8295
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.36498849811, Press = 1.92513784267599
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 892.1 | 892.1 | 892.1 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     17000  -824411.19     -35749.852     -831556.8      -36059.716      299.68833      299.68833      153570.87      153570.87     -248.62434     -251.91861    
     18000  -824524.91     -35754.784     -831622.09     -36062.547      297.65679      297.65679      153515.5       153515.5       85.950959      87.08981     
Loop time of 1679.79 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.051 ns/day, 466.608 hours/ns, 0.595 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    | 1323.1     | 1323.1     | 1323.1     |   0.0 | 78.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.45389    | 0.45389    | 0.45389    |   0.0 |  0.03
Output  | 0.0002966  | 0.0002966  | 0.0002966  |   0.0 |  0.00
Modify  | 356        | 356        | 356        |   0.0 | 21.19
Other   |            | 0.1801     |            |       |  0.01

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          15764 ave       15764 max       15764 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:     1.8311e+06 ave  1.8311e+06 max  1.8311e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1831095
Ave neighs/atom = 228.88688
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.349074456664, Press = 2.26700886606997
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 892.2 | 892.2 | 892.2 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     18000  -824524.91     -35754.784     -831622.09     -36062.547      297.65679      297.65679      153515.5       153515.5       85.95096       87.08981     
     19000  -824658.3      -35760.568     -831663.69     -36064.351      293.80726      293.80726      153390.66      153390.66      780.48122      790.8226     
Loop time of 1736.38 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.050 ns/day, 482.329 hours/ns, 0.576 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    | 1370.4     | 1370.4     | 1370.4     |   0.0 | 78.92
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.4616     | 0.4616     | 0.4616     |   0.0 |  0.03
Output  | 0.00031013 | 0.00031013 | 0.00031013 |   0.0 |  0.00
Modify  | 365.38     | 365.38     | 365.38     |   0.0 | 21.04
Other   |            | 0.1866     |            |       |  0.01

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          15763 ave       15763 max       15763 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    1.83217e+06 ave 1.83217e+06 max 1.83217e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1832166
Ave neighs/atom = 229.02075
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.286718526154, Press = 0.363837342456554
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 892.2 | 892.2 | 892.2 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     19000  -824658.3      -35760.568     -831663.69     -36064.351      293.80726      293.80726      153390.66      153390.66      780.48122      790.8226     
     20000  -824506.58     -35753.989     -831397.45     -36052.806      289.00447      289.00447      153454.82      153454.82      296.02469      299.94702    
Loop time of 1799.04 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.048 ns/day, 499.733 hours/ns, 0.556 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    | 1425.3     | 1425.3     | 1425.3     |   0.0 | 79.22
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.47844    | 0.47844    | 0.47844    |   0.0 |  0.03
Output  | 0.0003873  | 0.0003873  | 0.0003873  |   0.0 |  0.00
Modify  | 373.08     | 373.08     | 373.08     |   0.0 | 20.74
Other   |            | 0.1931     |            |       |  0.01

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          15808 ave       15808 max       15808 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:     1.8335e+06 ave  1.8335e+06 max  1.8335e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1833498
Ave neighs/atom = 229.18725
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.232226511676, Press = -0.247149317614717
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 892.2 | 892.2 | 892.2 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     20000  -824506.58     -35753.989     -831397.45     -36052.806      289.00447      289.00447      153454.82      153454.82      296.02469      299.94702    
     21000  -824567.72     -35756.64      -831610.9      -36062.061      295.39175      295.39175      153498.31      153498.31      264.66962      268.1765     
Loop time of 1917.5 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.045 ns/day, 532.639 hours/ns, 0.522 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    | 1527.3     | 1527.3     | 1527.3     |   0.0 | 79.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.50506    | 0.50506    | 0.50506    |   0.0 |  0.03
Output  | 0.00045647 | 0.00045647 | 0.00045647 |   0.0 |  0.00
Modify  | 389.44     | 389.44     | 389.44     |   0.0 | 20.31
Other   |            | 0.2056     |            |       |  0.01

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          15790 ave       15790 max       15790 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    1.83257e+06 ave 1.83257e+06 max 1.83257e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1832567
Ave neighs/atom = 229.07088
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T293.15.out"  else  "print 'not_converged'  file output/vol_T293.15.out"
print '${V}'  file output/vol_T293.15.out
153525.126059574

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0