# 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 5.152935631573201*${_u_distance}
variable latticeconst_converted equal 5.152935631573201*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  5.1529356315732
Lattice spacing in x,y,z = 5.1529356 5.1529356 5.1529356
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (51.529356 51.529356 51.529356)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  using lattice units in orthogonal box = (0 0 0) to (51.529356 51.529356 51.529356)
  create_atoms CPU = 0.001 seconds

variable mass_converted equal 140.116*${_u_mass}
variable mass_converted equal 140.116*1

kim_interactions Ce

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

kim interactions Ce
#=== 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-XXXXXXJILvBd/ReaxFF_HOSiCeNaCl.txt Ce
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          1 140.116

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 136824.58903756    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 136824.58903756/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 136824.58903756/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 136824.58903756/(1*1*${_u_distance})
variable      V0_metal equal 136824.58903756/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 136824.58903756*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 136824.58903756 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 333.15*${_u_temperature}
variable temp_converted equal 333.15*1
variable Tdamp_converted equal 0.1*${_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 333.15 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 333.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 100               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 100               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 100               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 100               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  "333.15 - 0.2"
variable      T_up  equal  "333.15 + 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 = 9 9 9
  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) = 302 | 302 | 302 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
         0  -365266.86     -15839.47      -369238.09     -16011.679      333.15         333.15         136824.59      136824.59      1326.7841      1344.364     
      1000  -360610.89     -15637.568     -364874.39     -15822.451      357.66859      357.66859      158685.93      158685.93      483.82119      490.23182    
Loop time of 165.841 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.521 ns/day, 46.067 hours/ns, 6.030 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    | 148.6      | 148.6      | 148.6      |   0.0 | 89.60
Neigh   | 0.31412    | 0.31412    | 0.31412    |   0.0 |  0.19
Comm    | 0.039134   | 0.039134   | 0.039134   |   0.0 |  0.02
Output  | 0.00014418 | 0.00014418 | 0.00014418 |   0.0 |  0.00
Modify  | 16.87      | 16.87      | 16.87      |   0.0 | 10.17
Other   |            | 0.02162    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8195 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         454772 ave      454772 max      454772 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 454772
Ave neighs/atom = 113.693
Neighbor list builds = 7
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${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) = 301.1 | 301.1 | 301.1 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      1000  -360610.89     -15637.568     -364874.39     -15822.451      357.66859      357.66859      158685.93      158685.93      483.82119      490.23182    
      2000  -360983.71     -15653.735     -365041.99     -15829.719      340.45257      340.45257      159515.11      159515.11      595.81988      603.7145     
Loop time of 145.012 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.596 ns/day, 40.281 hours/ns, 6.896 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    | 130.74     | 130.74     | 130.74     |   0.0 | 90.16
Neigh   | 0.18953    | 0.18953    | 0.18953    |   0.0 |  0.13
Comm    | 0.035724   | 0.035724   | 0.035724   |   0.0 |  0.02
Output  | 9.3476e-05 | 9.3476e-05 | 9.3476e-05 |   0.0 |  0.00
Modify  | 14.023     | 14.023     | 14.023     |   0.0 |  9.67
Other   |            | 0.0194     |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8195 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         450589 ave      450589 max      450589 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 450589
Ave neighs/atom = 112.64725
Neighbor list builds = 5
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${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) = 301.1 | 301.1 | 301.1 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      2000  -360983.71     -15653.735     -365041.99     -15829.719      340.45257      340.45257      159515.11      159515.11      595.81988      603.7145     
      3000  -361476.55     -15675.107     -365406.12     -15845.509      329.65527      329.65527      160121.54      160121.54     -63.347037     -64.186385    
Loop time of 144.22 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.599 ns/day, 40.061 hours/ns, 6.934 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    | 130.01     | 130.01     | 130.01     |   0.0 | 90.15
Neigh   | 0.19015    | 0.19015    | 0.19015    |   0.0 |  0.13
Comm    | 0.035731   | 0.035731   | 0.035731   |   0.0 |  0.02
Output  | 9.2414e-05 | 9.2414e-05 | 9.2414e-05 |   0.0 |  0.00
Modify  | 13.966     | 13.966     | 13.966     |   0.0 |  9.68
Other   |            | 0.01927    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8195 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         448599 ave      448599 max      448599 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 448599
Ave neighs/atom = 112.14975
Neighbor list builds = 5
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${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) = 301 | 301 | 301 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      3000  -361476.55     -15675.107     -365406.12     -15845.509      329.65527      329.65527      160121.54      160121.54     -63.347037     -64.186385    
      4000  -361502.44     -15676.229     -365356.5      -15843.357      323.32074      323.32074      160289.44      160289.44      55.907158      56.647928    
Loop time of 144.209 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.599 ns/day, 40.058 hours/ns, 6.934 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    | 130.04     | 130.04     | 130.04     |   0.0 | 90.17
Neigh   | 0.19065    | 0.19065    | 0.19065    |   0.0 |  0.13
Comm    | 0.03585    | 0.03585    | 0.03585    |   0.0 |  0.02
Output  | 8.9649e-05 | 8.9649e-05 | 8.9649e-05 |   0.0 |  0.00
Modify  | 13.926     | 13.926     | 13.926     |   0.0 |  9.66
Other   |            | 0.01938    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8195 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         448614 ave      448614 max      448614 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 448614
Ave neighs/atom = 112.1535
Neighbor list builds = 5
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${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) = 301 | 301 | 301 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      4000  -361502.44     -15676.229     -365356.5      -15843.357      323.32074      323.32074      160289.44      160289.44      55.907158      56.647928    
      5000  -361314.22     -15668.067     -365308.05     -15841.256      335.046        335.046        160297.08      160297.08      54.633753      55.357651    
Loop time of 144.117 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.600 ns/day, 40.033 hours/ns, 6.939 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    | 129.98     | 129.98     | 129.98     |   0.0 | 90.19
Neigh   | 0.18963    | 0.18963    | 0.18963    |   0.0 |  0.13
Comm    | 0.035734   | 0.035734   | 0.035734   |   0.0 |  0.02
Output  | 5.7979e-05 | 5.7979e-05 | 5.7979e-05 |   0.0 |  0.00
Modify  | 13.897     | 13.897     | 13.897     |   0.0 |  9.64
Other   |            | 0.01937    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8195 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         448094 ave      448094 max      448094 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 448094
Ave neighs/atom = 112.0235
Neighbor list builds = 5
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 334.373107756703, Press = 8.11982959509701
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 301 | 301 | 301 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      5000  -361314.22     -15668.067     -365308.05     -15841.256      335.046        335.046        160297.08      160297.08      54.633753      55.357651    
      6000  -361395.29     -15671.583     -365353.51     -15843.228      332.05824      332.05824      160371.44      160371.44      193.21668      195.7768     
Loop time of 141.227 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.612 ns/day, 39.230 hours/ns, 7.081 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    | 127.3      | 127.3      | 127.3      |   0.0 | 90.14
Neigh   | 0.18893    | 0.18893    | 0.18893    |   0.0 |  0.13
Comm    | 0.033976   | 0.033976   | 0.033976   |   0.0 |  0.02
Output  | 5.5564e-05 | 5.5564e-05 | 5.5564e-05 |   0.0 |  0.00
Modify  | 13.686     | 13.686     | 13.686     |   0.0 |  9.69
Other   |            | 0.01662    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8195 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         447478 ave      447478 max      447478 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 447478
Ave neighs/atom = 111.8695
Neighbor list builds = 5
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.149865064261, Press = 7.46008383374731
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 301 | 301 | 301 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      6000  -361395.29     -15671.583     -365353.51     -15843.228      332.05824      332.05824      160371.44      160371.44      193.21668      195.7768     
      7000  -361342.22     -15669.281     -365315.05     -15841.56       333.28405      333.28405      160530.01      160530.01      57.076108      57.832366    
Loop time of 140.969 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.613 ns/day, 39.158 hours/ns, 7.094 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    | 127.07     | 127.07     | 127.07     |   0.0 | 90.14
Neigh   | 0.18888    | 0.18888    | 0.18888    |   0.0 |  0.13
Comm    | 0.033864   | 0.033864   | 0.033864   |   0.0 |  0.02
Output  | 5.4503e-05 | 5.4503e-05 | 5.4503e-05 |   0.0 |  0.00
Modify  | 13.662     | 13.662     | 13.662     |   0.0 |  9.69
Other   |            | 0.01649    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8195 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         448132 ave      448132 max      448132 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 448132
Ave neighs/atom = 112.033
Neighbor list builds = 5
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.609293014343, Press = -4.00323173609744
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 301 | 301 | 301 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      7000  -361342.22     -15669.281     -365315.05     -15841.56       333.28405      333.28405      160530.01      160530.01      57.076108      57.832366    
      8000  -361257.56     -15665.61      -365262.22     -15839.269      335.95456      335.95456      160377.5       160377.5       410.65257      416.09372    
Loop time of 141.018 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.613 ns/day, 39.172 hours/ns, 7.091 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    | 127.12     | 127.12     | 127.12     |   0.0 | 90.15
Neigh   | 0.18911    | 0.18911    | 0.18911    |   0.0 |  0.13
Comm    | 0.033892   | 0.033892   | 0.033892   |   0.0 |  0.02
Output  | 6.1626e-05 | 6.1626e-05 | 6.1626e-05 |   0.0 |  0.00
Modify  | 13.654     | 13.654     | 13.654     |   0.0 |  9.68
Other   |            | 0.01652    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8195 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         447870 ave      447870 max      447870 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 447870
Ave neighs/atom = 111.9675
Neighbor list builds = 5
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.113289358964, Press = 2.78747414059671
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 301 | 301 | 301 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      8000  -361257.56     -15665.61      -365262.22     -15839.269      335.95456      335.95456      160377.5       160377.5       410.65257      416.09372    
      9000  -361379.99     -15670.919     -365283.07     -15840.173      327.4326       327.4326       160470.01      160470.01     -333.27355     -337.68942    
Loop time of 141.185 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.612 ns/day, 39.218 hours/ns, 7.083 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    | 127.27     | 127.27     | 127.27     |   0.0 | 90.15
Neigh   | 0.18924    | 0.18924    | 0.18924    |   0.0 |  0.13
Comm    | 0.033772   | 0.033772   | 0.033772   |   0.0 |  0.02
Output  | 6.7928e-05 | 6.7928e-05 | 6.7928e-05 |   0.0 |  0.00
Modify  | 13.671     | 13.671     | 13.671     |   0.0 |  9.68
Other   |            | 0.01665    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8195 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         447632 ave      447632 max      447632 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 447632
Ave neighs/atom = 111.908
Neighbor list builds = 5
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.381019946248, Press = 2.58554852034372
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 301 | 301 | 301 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      9000  -361379.99     -15670.919     -365283.07     -15840.173      327.4326       327.4326       160470.01      160470.01     -333.27355     -337.68942    
     10000  -361214.75     -15663.754     -365236.48     -15838.153      337.38621      337.38621      160316.9       160316.9       554.12656      561.46874    
Loop time of 141.058 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.613 ns/day, 39.183 hours/ns, 7.089 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    | 127.16     | 127.16     | 127.16     |   0.0 | 90.15
Neigh   | 0.18906    | 0.18906    | 0.18906    |   0.0 |  0.13
Comm    | 0.033464   | 0.033464   | 0.033464   |   0.0 |  0.02
Output  | 5.9382e-05 | 5.9382e-05 | 5.9382e-05 |   0.0 |  0.00
Modify  | 13.66      | 13.66      | 13.66      |   0.0 |  9.68
Other   |            | 0.01651    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8195 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         447564 ave      447564 max      447564 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 447564
Ave neighs/atom = 111.891
Neighbor list builds = 5
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.1271835805, Press = 1.29643146513813
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 301 | 301 | 301 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     10000  -361214.75     -15663.754     -365236.48     -15838.153      337.38621      337.38621      160316.9       160316.9       554.12656      561.46874    
     11000  -361330.29     -15668.764     -365301.07     -15840.953      333.11196      333.11196      160393.13      160393.13      457.3635       463.42357    
Loop time of 140.966 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.613 ns/day, 39.157 hours/ns, 7.094 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 127.08     | 127.08     | 127.08     |   0.0 | 90.15
Neigh   | 0.1892     | 0.1892     | 0.1892     |   0.0 |  0.13
Comm    | 0.033776   | 0.033776   | 0.033776   |   0.0 |  0.02
Output  | 4.9704e-05 | 4.9704e-05 | 4.9704e-05 |   0.0 |  0.00
Modify  | 13.642     | 13.642     | 13.642     |   0.0 |  9.68
Other   |            | 0.01656    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8195 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         447167 ave      447167 max      447167 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 447167
Ave neighs/atom = 111.79175
Neighbor list builds = 5
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.460838125743, Press = -3.33591404074436
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 301 | 301 | 301 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     11000  -361330.29     -15668.764     -365301.07     -15840.953      333.11196      333.11196      160393.13      160393.13      457.3635       463.42357    
     12000  -361308.63     -15667.825     -365359.53     -15843.489      339.83359      339.83359      160477.42      160477.42      225.57605      228.56494    
Loop time of 140.886 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.613 ns/day, 39.135 hours/ns, 7.098 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 127.01     | 127.01     | 127.01     |   0.0 | 90.15
Neigh   | 0.18889    | 0.18889    | 0.18889    |   0.0 |  0.13
Comm    | 0.033821   | 0.033821   | 0.033821   |   0.0 |  0.02
Output  | 6.1586e-05 | 6.1586e-05 | 6.1586e-05 |   0.0 |  0.00
Modify  | 13.635     | 13.635     | 13.635     |   0.0 |  9.68
Other   |            | 0.01651    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8195 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         448202 ave      448202 max      448202 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 448202
Ave neighs/atom = 112.0505
Neighbor list builds = 5
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.484012440392, Press = 1.69153806695571
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 301 | 301 | 301 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     12000  -361308.63     -15667.825     -365359.53     -15843.489      339.83359      339.83359      160477.42      160477.42      225.57605      228.56494    
     13000  -361134.63     -15660.279     -365160.58     -15834.861      337.74008      337.74008      160462         160462         437.53908      443.33647    
Loop time of 140.946 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.613 ns/day, 39.152 hours/ns, 7.095 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 127.03     | 127.03     | 127.03     |   0.0 | 90.12
Neigh   | 0.18895    | 0.18895    | 0.18895    |   0.0 |  0.13
Comm    | 0.033827   | 0.033827   | 0.033827   |   0.0 |  0.02
Output  | 6.2167e-05 | 6.2167e-05 | 6.2167e-05 |   0.0 |  0.00
Modify  | 13.681     | 13.681     | 13.681     |   0.0 |  9.71
Other   |            | 0.01649    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8195 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         447499 ave      447499 max      447499 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 447499
Ave neighs/atom = 111.87475
Neighbor list builds = 5
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.483483012272, Press = 1.29046460521128
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 301 | 301 | 301 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     13000  -361134.63     -15660.279     -365160.58     -15834.861      337.74008      337.74008      160462         160462         437.53908      443.33647    
     14000  -361340.82     -15669.221     -365328.5      -15842.143      334.53031      334.53031      160382.79      160382.79      628.69878      637.02904    
Loop time of 140.79 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.614 ns/day, 39.108 hours/ns, 7.103 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 126.92     | 126.92     | 126.92     |   0.0 | 90.15
Neigh   | 0.18913    | 0.18913    | 0.18913    |   0.0 |  0.13
Comm    | 0.033798   | 0.033798   | 0.033798   |   0.0 |  0.02
Output  | 5.9031e-05 | 5.9031e-05 | 5.9031e-05 |   0.0 |  0.00
Modify  | 13.628     | 13.628     | 13.628     |   0.0 |  9.68
Other   |            | 0.01654    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8195 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         447670 ave      447670 max      447670 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 447670
Ave neighs/atom = 111.9175
Neighbor list builds = 5
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.335856006715, Press = 0.503833405048804
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 301 | 301 | 301 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     14000  -361340.82     -15669.221     -365328.5      -15842.143      334.53031      334.53031      160382.79      160382.79      628.69878      637.02904    
     15000  -361284.92     -15666.797     -365275.45     -15839.842      334.76884      334.76884      160604.25      160604.25     -920.65992     -932.85866    
Loop time of 140.971 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.613 ns/day, 39.159 hours/ns, 7.094 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 127.06     | 127.06     | 127.06     |   0.0 | 90.13
Neigh   | 0.18931    | 0.18931    | 0.18931    |   0.0 |  0.13
Comm    | 0.033847   | 0.033847   | 0.033847   |   0.0 |  0.02
Output  | 5.5645e-05 | 5.5645e-05 | 5.5645e-05 |   0.0 |  0.00
Modify  | 13.671     | 13.671     | 13.671     |   0.0 |  9.70
Other   |            | 0.01659    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8195 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         448019 ave      448019 max      448019 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 448019
Ave neighs/atom = 112.00475
Neighbor list builds = 5
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.427900588063, Press = 1.23414967275184
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 301 | 301 | 301 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     15000  -361284.92     -15666.797     -365275.45     -15839.842      334.76884      334.76884      160604.25      160604.25     -920.65992     -932.85866    
     16000  -361323.22     -15668.458     -365314.77     -15841.548      334.85428      334.85428      160440.7       160440.7       661.77139      670.53986    
Loop time of 140.724 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.614 ns/day, 39.090 hours/ns, 7.106 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 126.85     | 126.85     | 126.85     |   0.0 | 90.14
Neigh   | 0.18846    | 0.18846    | 0.18846    |   0.0 |  0.13
Comm    | 0.033848   | 0.033848   | 0.033848   |   0.0 |  0.02
Output  | 4.8832e-05 | 4.8832e-05 | 4.8832e-05 |   0.0 |  0.00
Modify  | 13.632     | 13.632     | 13.632     |   0.0 |  9.69
Other   |            | 0.01652    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8195 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         448169 ave      448169 max      448169 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 448169
Ave neighs/atom = 112.04225
Neighbor list builds = 5
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.323679949646, Press = 0.775760334275966
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 301 | 301 | 301 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     16000  -361323.22     -15668.458     -365314.77     -15841.548      334.85428      334.85428      160440.7       160440.7       661.77139      670.53986    
     17000  -361391.71     -15671.428     -365330.8      -15842.243      330.45321      330.45321      160577.57      160577.57     -616.71787     -624.88938    
Loop time of 140.688 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.614 ns/day, 39.080 hours/ns, 7.108 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 126.83     | 126.83     | 126.83     |   0.0 | 90.15
Neigh   | 0.18905    | 0.18905    | 0.18905    |   0.0 |  0.13
Comm    | 0.033729   | 0.033729   | 0.033729   |   0.0 |  0.02
Output  | 5.847e-05  | 5.847e-05  | 5.847e-05  |   0.0 |  0.00
Modify  | 13.621     | 13.621     | 13.621     |   0.0 |  9.68
Other   |            | 0.01648    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8195 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         447697 ave      447697 max      447697 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 447697
Ave neighs/atom = 111.92425
Neighbor list builds = 5
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.211728188525, Press = -0.523733424874299
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 301 | 301 | 301 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     17000  -361391.71     -15671.428     -365330.8      -15842.243      330.45321      330.45321      160577.57      160577.57     -616.71787     -624.88938    
     18000  -361266.92     -15666.016     -365308.71     -15841.285      339.06885      339.06885      160428.05      160428.05      452.77483      458.7741     
Loop time of 140.744 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.614 ns/day, 39.096 hours/ns, 7.105 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 126.86     | 126.86     | 126.86     |   0.0 | 90.14
Neigh   | 0.18842    | 0.18842    | 0.18842    |   0.0 |  0.13
Comm    | 0.033679   | 0.033679   | 0.033679   |   0.0 |  0.02
Output  | 6.2468e-05 | 6.2468e-05 | 6.2468e-05 |   0.0 |  0.00
Modify  | 13.642     | 13.642     | 13.642     |   0.0 |  9.69
Other   |            | 0.01658    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8195 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         447765 ave      447765 max      447765 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 447765
Ave neighs/atom = 111.94125
Neighbor list builds = 5
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.279204934369, Press = 1.11867177039092
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 301 | 301 | 301 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     18000  -361266.92     -15666.016     -365308.71     -15841.285      339.06885      339.06885      160428.05      160428.05      452.77483      458.7741     
     19000  -361333.12     -15668.887     -365270.26     -15839.617      330.29001      330.29001      160545.98      160545.98     -872.2155      -883.77236    
Loop time of 140.768 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.614 ns/day, 39.102 hours/ns, 7.104 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 126.9      | 126.9      | 126.9      |   0.0 | 90.15
Neigh   | 0.18883    | 0.18883    | 0.18883    |   0.0 |  0.13
Comm    | 0.033704   | 0.033704   | 0.033704   |   0.0 |  0.02
Output  | 5.7799e-05 | 5.7799e-05 | 5.7799e-05 |   0.0 |  0.00
Modify  | 13.634     | 13.634     | 13.634     |   0.0 |  9.69
Other   |            | 0.01653    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8195 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         447706 ave      447706 max      447706 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 447706
Ave neighs/atom = 111.9265
Neighbor list builds = 5
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.272744853545, Press = -0.99281668020345
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 301 | 301 | 301 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     19000  -361333.12     -15668.887     -365270.26     -15839.617      330.29001      330.29001      160545.98      160545.98     -872.2155      -883.77236    
     20000  -361387.14     -15671.229     -365286.92     -15840.34       327.15591      327.15591      160283.19      160283.19      850.59827      861.86869    
Loop time of 140.708 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.614 ns/day, 39.086 hours/ns, 7.107 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 126.83     | 126.83     | 126.83     |   0.0 | 90.14
Neigh   | 0.18885    | 0.18885    | 0.18885    |   0.0 |  0.13
Comm    | 0.033687   | 0.033687   | 0.033687   |   0.0 |  0.02
Output  | 5.4042e-05 | 5.4042e-05 | 5.4042e-05 |   0.0 |  0.00
Modify  | 13.634     | 13.634     | 13.634     |   0.0 |  9.69
Other   |            | 0.01661    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8195 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         447274 ave      447274 max      447274 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 447274
Ave neighs/atom = 111.8185
Neighbor list builds = 5
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.244549357826, Press = 1.30002703112577
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 301 | 301 | 301 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     20000  -361387.14     -15671.229     -365286.92     -15840.34       327.15591      327.15591      160283.19      160283.19      850.59827      861.86869    
     21000  -361417.03     -15672.526     -365364.66     -15843.711      331.17008      331.17008      160507.87      160507.87     -323.11006     -327.39127    
Loop time of 140.529 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.615 ns/day, 39.036 hours/ns, 7.116 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 126.65     | 126.65     | 126.65     |   0.0 | 90.13
Neigh   | 0.18852    | 0.18852    | 0.18852    |   0.0 |  0.13
Comm    | 0.033847   | 0.033847   | 0.033847   |   0.0 |  0.02
Output  | 5.5104e-05 | 5.5104e-05 | 5.5104e-05 |   0.0 |  0.00
Modify  | 13.636     | 13.636     | 13.636     |   0.0 |  9.70
Other   |            | 0.01654    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8195 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         447972 ave      447972 max      447972 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 447972
Ave neighs/atom = 111.993
Neighbor list builds = 5
Dangerous builds = 0
if "${V_metal}>${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_T333.15.out"  else  "print 'not_converged'  file output/vol_T333.15.out"
print '${V}'  file output/vol_T333.15.out
160451.776465137

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0