# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for
# Simulator Models
variable _u_distance equal 1.0
variable _u_energy equal 1.0
variable _u_mass equal 1.0
variable _u_time equal 1.0
variable _u_pressure equal 1.0
variable _u_temperature equal 1.0

# This line may be swapped out by kim-lammps-preprocessor if running against a Simulator
# Model whose atom_style is not 'atomic'
atom_style atomic

# periodic boundary conditions along all three dimensions
boundary p p p

# Set neighbor skin
variable neigh_skin equal 2.0*${_u_distance}
variable neigh_skin equal 2.0*1
neighbor ${neigh_skin} bin
neighbor 2 bin

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 2.855258293449879*${_u_distance}
variable latticeconst_converted equal 2.855258293449879*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  2.85525829344988
Lattice spacing in x,y,z = 2.85526 2.85526 2.85526
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (28.5526 28.5526 28.5526)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  create_atoms CPU = 0.00029397 secs

variable mass_converted equal 55.845*${_u_mass}
variable mass_converted equal 55.845*1

# specify which KIM Model to use
pair_style    kim EAM_Dynamo_MendelevHanSrolovitz_2003Potential5_Fe__MO_942420706858_005
pair_coeff    * * Fe
mass          1 ${mass_converted}
mass          1 55.845

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 23277.4930155375    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23277.4930155375/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23277.4930155375/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 23277.4930155375/(1*1*${_u_distance})
variable      V0_metal equal 23277.4930155375/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 23277.4930155375*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 23277.4930155375 Angstroms^3

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

variable temp_converted equal 273.15*${_u_temperature}
variable temp_converted equal 273.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 273.15 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 273.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 0 1

# compute the time averages of pressure, temperature, and volume, respectively
# ignore the first 5000 timesteps
variable      etotal_metal equal etotal/${_u_energy}
variable      etotal_metal equal etotal/1
variable      pe_metal equal pe/${_u_energy}
variable      pe_metal equal pe/1
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/1
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  "273.15 - 0.2"
variable      T_up  equal  "273.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -8197.6212   -8197.6212   -8268.2007   -8268.2007       273.15       273.15    23277.493    23277.493    3238.6422    3238.6422 
    1000   -8125.1258   -8125.1258   -8196.0822   -8196.0822    274.60856    274.60856    23312.079    23312.079   -2998.0928   -2998.0928 
Loop time of 17.398 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.966 ns/day, 4.833 hours/ns, 57.478 timesteps/s
40.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.938     | 16.938     | 16.938     |   0.0 | 97.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17745    | 0.17745    | 0.17745    |   0.0 |  1.02
Output  | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 |   0.0 |  0.00
Modify  | 0.24793    | 0.24793    | 0.24793    |   0.0 |  1.43
Other   |            | 0.03408    |            |       |  0.20

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  336000 ave 336000 max 336000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 336000
Ave neighs/atom = 168
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) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -8125.1258   -8125.1258   -8196.0822   -8196.0822    274.60856    274.60856    23312.079    23312.079   -2998.0928   -2998.0928 
    2000   -8123.3734   -8123.3734   -8196.4697   -8196.4697    282.89006    282.89006    23257.407    23257.407    1045.7895    1045.7895 
Loop time of 18.4286 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.688 ns/day, 5.119 hours/ns, 54.264 timesteps/s
40.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.979     | 17.979     | 17.979     |   0.0 | 97.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.077068   | 0.077068   | 0.077068   |   0.0 |  0.42
Output  | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 |   0.0 |  0.00
Modify  | 0.3386     | 0.3386     | 0.3386     |   0.0 |  1.84
Other   |            | 0.03395    |            |       |  0.18

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  340874 ave 340874 max 340874 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 340874
Ave neighs/atom = 170.437
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) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -8123.3734   -8123.3734   -8196.4697   -8196.4697    282.89006    282.89006    23257.407    23257.407    1045.7895    1045.7895 
    3000   -8126.3672   -8126.3672   -8196.2764   -8196.2764    270.55584    270.55584    23255.638    23255.638    1426.3245    1426.3245 
Loop time of 17.7406 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.870 ns/day, 4.928 hours/ns, 56.368 timesteps/s
41.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.461     | 17.461     | 17.461     |   0.0 | 98.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037114   | 0.037114   | 0.037114   |   0.0 |  0.21
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.2286     | 0.2286     | 0.2286     |   0.0 |  1.29
Other   |            | 0.01416    |            |       |  0.08

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  341014 ave 341014 max 341014 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 341014
Ave neighs/atom = 170.507
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) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -8126.3672   -8126.3672   -8196.2764   -8196.2764    270.55584    270.55584    23255.638    23255.638    1426.3245    1426.3245 
    4000   -8122.7802   -8122.7802   -8194.8889   -8194.8889    279.06808    279.06808    23305.335    23305.335   -2184.3602   -2184.3602 
Loop time of 17.8908 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.829 ns/day, 4.970 hours/ns, 55.895 timesteps/s
41.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.47      | 17.47      | 17.47      |   0.0 | 97.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13771    | 0.13771    | 0.13771    |   0.0 |  0.77
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.26818    | 0.26818    | 0.26818    |   0.0 |  1.50
Other   |            | 0.01452    |            |       |  0.08

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  340742 ave 340742 max 340742 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 340742
Ave neighs/atom = 170.371
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) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -8122.7802   -8122.7802   -8194.8889   -8194.8889    279.06808    279.06808    23305.335    23305.335   -2184.3602   -2184.3602 
    5000   -8126.3762   -8126.3762   -8198.3595   -8198.3595    278.58296    278.58296    23294.184    23294.184    -1080.462    -1080.462 
Loop time of 18.7556 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.607 ns/day, 5.210 hours/ns, 53.317 timesteps/s
39.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.375     | 18.375     | 18.375     |   0.0 | 97.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07781    | 0.07781    | 0.07781    |   0.0 |  0.41
Output  | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 |   0.0 |  0.00
Modify  | 0.26923    | 0.26923    | 0.26923    |   0.0 |  1.44
Other   |            | 0.03403    |            |       |  0.18

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  340562 ave 340562 max 340562 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 340562
Ave neighs/atom = 170.281
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 = 272.488218213916, Press = -402.45257740764
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -8126.3762   -8126.3762   -8198.3595   -8198.3595    278.58296    278.58296    23294.184    23294.184    -1080.462    -1080.462 
    6000   -8123.0064   -8123.0064    -8195.388    -8195.388    280.12414    280.12414    23249.257    23249.257    1867.2791    1867.2791 
Loop time of 17.4385 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.955 ns/day, 4.844 hours/ns, 57.344 timesteps/s
42.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.064     | 17.064     | 17.064     |   0.0 | 97.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.087813   | 0.087813   | 0.087813   |   0.0 |  0.50
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.2731     | 0.2731     | 0.2731     |   0.0 |  1.57
Other   |            | 0.01398    |            |       |  0.08

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  340538 ave 340538 max 340538 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 340538
Ave neighs/atom = 170.269
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 = 271.460971764907, Press = -7.44927055993536
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -8123.0064   -8123.0064    -8195.388    -8195.388    280.12414    280.12414    23249.257    23249.257    1867.2791    1867.2791 
    7000   -8127.2225   -8127.2225   -8196.0442   -8196.0442    266.34711    266.34711    23276.365    23276.365    22.542643    22.542643 
Loop time of 17.8794 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.832 ns/day, 4.967 hours/ns, 55.930 timesteps/s
41.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.503     | 17.503     | 17.503     |   0.0 | 97.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11918    | 0.11918    | 0.11918    |   0.0 |  0.67
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.20331    | 0.20331    | 0.20331    |   0.0 |  1.14
Other   |            | 0.05435    |            |       |  0.30

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  340916 ave 340916 max 340916 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 340916
Ave neighs/atom = 170.458
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 = 271.615321638495, Press = 36.1890685408667
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -8127.2225   -8127.2225   -8196.0442   -8196.0442    266.34711    266.34711    23276.365    23276.365    22.542643    22.542643 
    8000   -8123.1679   -8123.1679   -8191.9965   -8191.9965    266.37372    266.37372     23315.43     23315.43   -3110.6626   -3110.6626 
Loop time of 18.5886 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.648 ns/day, 5.163 hours/ns, 53.796 timesteps/s
39.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.218     | 18.218     | 18.218     |   0.0 | 98.01
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092495   | 0.092495   | 0.092495   |   0.0 |  0.50
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.26389    | 0.26389    | 0.26389    |   0.0 |  1.42
Other   |            | 0.01438    |            |       |  0.08

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  340746 ave 340746 max 340746 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 340746
Ave neighs/atom = 170.373
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 271.458375433666, Press = -11.9000759071382
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -8123.1679   -8123.1679   -8191.9965   -8191.9965    266.37372    266.37372     23315.43     23315.43   -3110.6626   -3110.6626 
    9000   -8125.7295   -8125.7295    -8197.195    -8197.195    276.57885    276.57885    23256.791    23256.791    1379.8259    1379.8259 
Loop time of 18.5254 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.664 ns/day, 5.146 hours/ns, 53.980 timesteps/s
40.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.127     | 18.127     | 18.127     |   0.0 | 97.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13539    | 0.13539    | 0.13539    |   0.0 |  0.73
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.22902    | 0.22902    | 0.22902    |   0.0 |  1.24
Other   |            | 0.03395    |            |       |  0.18

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  340624 ave 340624 max 340624 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 340624
Ave neighs/atom = 170.312
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 = 271.53151995013, Press = -2.75076378982959
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -8125.7295   -8125.7295    -8197.195    -8197.195    276.57885    276.57885    23256.791    23256.791    1379.8259    1379.8259 
   10000    -8124.585    -8124.585   -8194.5452   -8194.5452    270.75314    270.75314    23276.043    23276.043   -157.29772   -157.29772 
Loop time of 18.8955 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.573 ns/day, 5.249 hours/ns, 52.923 timesteps/s
39.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.427     | 18.427     | 18.427     |   0.0 | 97.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10326    | 0.10326    | 0.10326    |   0.0 |  0.55
Output  | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 |   0.0 |  0.00
Modify  | 0.27105    | 0.27105    | 0.27105    |   0.0 |  1.43
Other   |            | 0.09423    |            |       |  0.50

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  340892 ave 340892 max 340892 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 340892
Ave neighs/atom = 170.446
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 = 271.343518861874, Press = 4.60936718589899
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000    -8124.585    -8124.585   -8194.5452   -8194.5452    270.75314    270.75314    23276.043    23276.043   -157.29772   -157.29772 
   11000   -8125.1027   -8125.1027   -8196.8488   -8196.8488    277.66474    277.66474    23293.445    23293.445   -903.10481   -903.10481 
Loop time of 19.2286 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.493 ns/day, 5.341 hours/ns, 52.006 timesteps/s
38.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.707     | 18.707     | 18.707     |   0.0 | 97.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11756    | 0.11756    | 0.11756    |   0.0 |  0.61
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.30399    | 0.30399    | 0.30399    |   0.0 |  1.58
Other   |            | 0.1003     |            |       |  0.52

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  340896 ave 340896 max 340896 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 340896
Ave neighs/atom = 170.448
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 = 271.596507785526, Press = -1.59935570036169
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -8125.1027   -8125.1027   -8196.8488   -8196.8488    277.66474    277.66474    23293.445    23293.445   -903.10481   -903.10481 
   12000   -8124.8412   -8124.8412   -8195.4699   -8195.4699    273.34039    273.34039     23254.67     23254.67    1412.5808    1412.5808 
Loop time of 20.5168 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.211 ns/day, 5.699 hours/ns, 48.741 timesteps/s
36.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.132     | 20.132     | 20.132     |   0.0 | 98.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1579     | 0.1579     | 0.1579     |   0.0 |  0.77
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.21297    | 0.21297    | 0.21297    |   0.0 |  1.04
Other   |            | 0.01395    |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  340528 ave 340528 max 340528 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 340528
Ave neighs/atom = 170.264
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 = 271.64633198966, Press = -6.82373326560401
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -8124.8412   -8124.8412   -8195.4699   -8195.4699    273.34039    273.34039     23254.67     23254.67    1412.5808    1412.5808 
   13000   -8123.8847   -8123.8847   -8194.1257   -8194.1257    271.83998    271.83998    23252.297    23252.297    1913.0231    1913.0231 
Loop time of 20.1886 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.280 ns/day, 5.608 hours/ns, 49.533 timesteps/s
36.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.635     | 19.635     | 19.635     |   0.0 | 97.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19974    | 0.19974    | 0.19974    |   0.0 |  0.99
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.34031    | 0.34031    | 0.34031    |   0.0 |  1.69
Other   |            | 0.01377    |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  340958 ave 340958 max 340958 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 340958
Ave neighs/atom = 170.479
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 = 271.958782323075, Press = 8.52464144625902
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -8123.8847   -8123.8847   -8194.1257   -8194.1257    271.83998    271.83998    23252.297    23252.297    1913.0231    1913.0231 
   14000   -8127.4537   -8127.4537   -8195.0668   -8195.0668    261.66992    261.66992    23295.211    23295.211   -1624.3374   -1624.3374 
Loop time of 20.2678 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.263 ns/day, 5.630 hours/ns, 49.339 timesteps/s
36.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.953     | 19.953     | 19.953     |   0.0 | 98.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.077606   | 0.077606   | 0.077606   |   0.0 |  0.38
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.22348    | 0.22348    | 0.22348    |   0.0 |  1.10
Other   |            | 0.01392    |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  341054 ave 341054 max 341054 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 341054
Ave neighs/atom = 170.527
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 = 271.849389990836, Press = 3.2118734664457
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -8127.4537   -8127.4537   -8195.0668   -8195.0668    261.66992    261.66992    23295.211    23295.211   -1624.3374   -1624.3374 
   15000   -8123.6631   -8123.6631   -8191.5656   -8191.5656    262.78995    262.78995    23278.476    23278.476    57.704611    57.704611 
Loop time of 21.3427 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.048 ns/day, 5.929 hours/ns, 46.854 timesteps/s
36.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.867     | 20.867     | 20.867     |   0.0 | 97.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14083    | 0.14083    | 0.14083    |   0.0 |  0.66
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.27996    | 0.27996    | 0.27996    |   0.0 |  1.31
Other   |            | 0.055      |            |       |  0.26

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  340658 ave 340658 max 340658 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 340658
Ave neighs/atom = 170.329
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 271.873350278842, Press = 0.931970778534935
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -8123.6631   -8123.6631   -8191.5656   -8191.5656    262.78995    262.78995    23278.476    23278.476    57.704611    57.704611 
   16000   -8121.1211   -8121.1211    -8195.769    -8195.769    288.89522    288.89522    23286.428    23286.428   -421.75388   -421.75388 
Loop time of 19.7448 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.376 ns/day, 5.485 hours/ns, 50.646 timesteps/s
38.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.338     | 19.338     | 19.338     |   0.0 | 97.94
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11827    | 0.11827    | 0.11827    |   0.0 |  0.60
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.25382    | 0.25382    | 0.25382    |   0.0 |  1.29
Other   |            | 0.03499    |            |       |  0.18

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  341022 ave 341022 max 341022 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 341022
Ave neighs/atom = 170.511
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 = 272.002192501807, Press = 1.51390433577768
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -8121.1211   -8121.1211    -8195.769    -8195.769    288.89522    288.89522    23286.428    23286.428   -421.75388   -421.75388 
   17000   -8125.5482   -8125.5482   -8194.6089   -8194.6089    267.27174    267.27174    23322.017    23322.017   -3463.9435   -3463.9435 
Loop time of 22.6344 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.817 ns/day, 6.287 hours/ns, 44.181 timesteps/s
32.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.322     | 22.322     | 22.322     |   0.0 | 98.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.097111   | 0.097111   | 0.097111   |   0.0 |  0.43
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.18215    | 0.18215    | 0.18215    |   0.0 |  0.80
Other   |            | 0.03353    |            |       |  0.15

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  340800 ave 340800 max 340800 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 340800
Ave neighs/atom = 170.4
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 = 272.189226487324, Press = -7.94068928739641
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -8125.5482   -8125.5482   -8194.6089   -8194.6089    267.27174    267.27174    23322.017    23322.017   -3463.9435   -3463.9435 
   18000   -8121.4019   -8121.4019   -8192.7524   -8192.7524    276.13385    276.13385    23234.367    23234.367     2974.403     2974.403 
Loop time of 26.7438 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.231 ns/day, 7.429 hours/ns, 37.392 timesteps/s
27.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.212     | 26.212     | 26.212     |   0.0 | 98.01
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16697    | 0.16697    | 0.16697    |   0.0 |  0.62
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.32135    | 0.32135    | 0.32135    |   0.0 |  1.20
Other   |            | 0.04325    |            |       |  0.16

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  340470 ave 340470 max 340470 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 340470
Ave neighs/atom = 170.235
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 = 272.427701503912, Press = -1.89171607964952
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -8121.4019   -8121.4019   -8192.7524   -8192.7524    276.13385    276.13385    23234.367    23234.367     2974.403     2974.403 
   19000   -8125.6106   -8125.6106   -8194.9543   -8194.9543      268.367      268.367    23257.109    23257.109    1405.4626    1405.4626 
Loop time of 28.3056 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.052 ns/day, 7.863 hours/ns, 35.329 timesteps/s
26.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.641     | 27.641     | 27.641     |   0.0 | 97.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18732    | 0.18732    | 0.18732    |   0.0 |  0.66
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.39402    | 0.39402    | 0.39402    |   0.0 |  1.39
Other   |            | 0.08364    |            |       |  0.30

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  341152 ave 341152 max 341152 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 341152
Ave neighs/atom = 170.576
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 = 272.577568840977, Press = 1.95339127438794
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -8125.6106   -8125.6106   -8194.9543   -8194.9543      268.367      268.367    23257.109    23257.109    1405.4626    1405.4626 
   20000   -8122.9068   -8122.9068   -8194.2369   -8194.2369    276.05496    276.05496    23298.953    23298.953   -1882.1446   -1882.1446 
Loop time of 26.3006 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.285 ns/day, 7.306 hours/ns, 38.022 timesteps/s
28.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.794     | 25.794     | 25.794     |   0.0 | 98.07
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11713    | 0.11713    | 0.11713    |   0.0 |  0.45
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.34574    | 0.34574    | 0.34574    |   0.0 |  1.31
Other   |            | 0.04416    |            |       |  0.17

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  340948 ave 340948 max 340948 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 340948
Ave neighs/atom = 170.474
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 = 272.745668471001, Press = 1.20470272632833
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -8122.9068   -8122.9068   -8194.2369   -8194.2369    276.05496    276.05496    23298.953    23298.953   -1882.1446   -1882.1446 
   21000   -8125.0695   -8125.0695   -8195.3196   -8195.3196    271.87497    271.87497      23279.4      23279.4   -107.70602   -107.70602 
Loop time of 25.6768 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.365 ns/day, 7.132 hours/ns, 38.946 timesteps/s
28.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.124     | 25.124     | 25.124     |   0.0 | 97.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.086766   | 0.086766   | 0.086766   |   0.0 |  0.34
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.40215    | 0.40215    | 0.40215    |   0.0 |  1.57
Other   |            | 0.06389    |            |       |  0.25

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  340640 ave 340640 max 340640 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 340640
Ave neighs/atom = 170.32
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.819709516966, Press = -3.5144967285801
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -8125.0695   -8125.0695   -8195.3196   -8195.3196    271.87497    271.87497      23279.4      23279.4   -107.70602   -107.70602 
   22000   -8121.8216   -8121.8216   -8194.3164   -8194.3164    280.56227    280.56227    23210.916    23210.916    4613.7927    4613.7927 
Loop time of 25.4198 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.399 ns/day, 7.061 hours/ns, 39.339 timesteps/s
29.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.925     | 24.925     | 24.925     |   0.0 | 98.05
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16769    | 0.16769    | 0.16769    |   0.0 |  0.66
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.29284    | 0.29284    | 0.29284    |   0.0 |  1.15
Other   |            | 0.03409    |            |       |  0.13

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  340826 ave 340826 max 340826 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 340826
Ave neighs/atom = 170.413
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 = 272.993322942569, Press = -1.66766538965257
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -8121.8216   -8121.8216   -8194.3164   -8194.3164    280.56227    280.56227    23210.916    23210.916    4613.7927    4613.7927 
   23000   -8126.2929   -8126.2929   -8196.9639   -8196.9639    273.50407    273.50407    23268.995    23268.995    268.16733    268.16733 
Loop time of 28.0518 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.080 ns/day, 7.792 hours/ns, 35.648 timesteps/s
28.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.266     | 27.266     | 27.266     |   0.0 | 97.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18874    | 0.18874    | 0.18874    |   0.0 |  0.67
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.56784    | 0.56784    | 0.56784    |   0.0 |  2.02
Other   |            | 0.02912    |            |       |  0.10

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  341462 ave 341462 max 341462 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 341462
Ave neighs/atom = 170.731
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 = 272.991456297126, Press = 3.8126860507236
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -8126.2929   -8126.2929   -8196.9639   -8196.9639    273.50407    273.50407    23268.995    23268.995    268.16733    268.16733 
   24000   -8123.2697   -8123.2697   -8195.5068   -8195.5068    279.56491    279.56491    23295.265    23295.265   -1437.5312   -1437.5312 
Loop time of 26.2329 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.294 ns/day, 7.287 hours/ns, 38.120 timesteps/s
29.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.703     | 25.703     | 25.703     |   0.0 | 97.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15886    | 0.15886    | 0.15886    |   0.0 |  0.61
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.32411    | 0.32411    | 0.32411    |   0.0 |  1.24
Other   |            | 0.04683    |            |       |  0.18

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  340928 ave 340928 max 340928 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 340928
Ave neighs/atom = 170.464
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.075736086958, Press = 0.731879507891532
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -8123.2697   -8123.2697   -8195.5068   -8195.5068    279.56491    279.56491    23295.265    23295.265   -1437.5312   -1437.5312 
   25000   -8125.1488   -8125.1488    -8194.536    -8194.536    268.53542    268.53542    23284.081    23284.081   -680.04437   -680.04437 
Loop time of 25.4275 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.398 ns/day, 7.063 hours/ns, 39.328 timesteps/s
29.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.004     | 25.004     | 25.004     |   0.0 | 98.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12976    | 0.12976    | 0.12976    |   0.0 |  0.51
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.27983    | 0.27983    | 0.27983    |   0.0 |  1.10
Other   |            | 0.01428    |            |       |  0.06

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  340750 ave 340750 max 340750 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 340750
Ave neighs/atom = 170.375
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.130126618002, Press = -3.72920575329296
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -8125.1488   -8125.1488    -8194.536    -8194.536    268.53542    268.53542    23284.081    23284.081   -680.04437   -680.04437 
   26000   -8124.4746   -8124.4746    -8194.365    -8194.365    270.48298    270.48298    23250.395    23250.395     1678.115     1678.115 
Loop time of 24.9364 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.465 ns/day, 6.927 hours/ns, 40.102 timesteps/s
30.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.351     | 24.351     | 24.351     |   0.0 | 97.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.097747   | 0.097747   | 0.097747   |   0.0 |  0.39
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.47384    | 0.47384    | 0.47384    |   0.0 |  1.90
Other   |            | 0.01374    |            |       |  0.06

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  340726 ave 340726 max 340726 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 340726
Ave neighs/atom = 170.363
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.274982119315, Press = -0.230409778589733
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -8124.4746   -8124.4746    -8194.365    -8194.365    270.48298    270.48298    23250.395    23250.395     1678.115     1678.115 
   27000   -8122.6292   -8122.6292   -8193.1567   -8193.1567    272.94868    272.94868    23271.949    23271.949    217.76076    217.76076 
Loop time of 24.7765 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.487 ns/day, 6.882 hours/ns, 40.361 timesteps/s
30.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.16      | 24.16      | 24.16      |   0.0 | 97.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19744    | 0.19744    | 0.19744    |   0.0 |  0.80
Output  | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 |   0.0 |  0.00
Modify  | 0.35439    | 0.35439    | 0.35439    |   0.0 |  1.43
Other   |            | 0.06422    |            |       |  0.26

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  341032 ave 341032 max 341032 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 341032
Ave neighs/atom = 170.516
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 = 273.32301034776, Press = 1.68576568988235
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -8122.6292   -8122.6292   -8193.1567   -8193.1567    272.94868    272.94868    23271.949    23271.949    217.76076    217.76076 
   28000   -8126.1303   -8126.1303   -8196.8198   -8196.8198    273.57571    273.57571    23294.509    23294.509    -1373.059    -1373.059 
Loop time of 25.4873 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.390 ns/day, 7.080 hours/ns, 39.235 timesteps/s
29.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.959     | 24.959     | 24.959     |   0.0 | 97.93
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10718    | 0.10718    | 0.10718    |   0.0 |  0.42
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.34682    | 0.34682    | 0.34682    |   0.0 |  1.36
Other   |            | 0.07389    |            |       |  0.29

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  341116 ave 341116 max 341116 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 341116
Ave neighs/atom = 170.558
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 = 273.417254696183, Press = -0.336705200390597
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -8126.1303   -8126.1303   -8196.8198   -8196.8198    273.57571    273.57571    23294.509    23294.509    -1373.059    -1373.059 
   29000   -8124.1617   -8124.1617   -8196.6768   -8196.6768    280.64074    280.64074    23279.222    23279.222   -128.06972   -128.06972 
Loop time of 24.011 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.598 ns/day, 6.670 hours/ns, 41.648 timesteps/s
31.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.625     | 23.625     | 23.625     |   0.0 | 98.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057004   | 0.057004   | 0.057004   |   0.0 |  0.24
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.31414    | 0.31414    | 0.31414    |   0.0 |  1.31
Other   |            | 0.01446    |            |       |  0.06

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  340476 ave 340476 max 340476 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 340476
Ave neighs/atom = 170.238
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 = 273.40033908257, Press = -1.24896163562451
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -8124.1617   -8124.1617   -8196.6768   -8196.6768    280.64074    280.64074    23279.222    23279.222   -128.06972   -128.06972 
   30000   -8128.1358   -8128.1358   -8196.7204   -8196.7204    265.42978    265.42978    23265.161    23265.161    578.90545    578.90545 
Loop time of 23.6924 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.647 ns/day, 6.581 hours/ns, 42.208 timesteps/s
31.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.349     | 23.349     | 23.349     |   0.0 | 98.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.066711   | 0.066711   | 0.066711   |   0.0 |  0.28
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.24221    | 0.24221    | 0.24221    |   0.0 |  1.02
Other   |            | 0.03399    |            |       |  0.14

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  340680 ave 340680 max 340680 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 340680
Ave neighs/atom = 170.34
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 = 273.270279815663, Press = -0.220115061254865
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -8128.1358   -8128.1358   -8196.7204   -8196.7204    265.42978    265.42978    23265.161    23265.161    578.90545    578.90545 
   31000    -8124.846    -8124.846   -8194.7427   -8194.7427    270.50712    270.50712    23284.451    23284.451   -603.75779   -603.75779 
Loop time of 22.4506 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.848 ns/day, 6.236 hours/ns, 44.542 timesteps/s
33.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.104     | 22.104     | 22.104     |   0.0 | 98.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13786    | 0.13786    | 0.13786    |   0.0 |  0.61
Output  | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 |   0.0 |  0.00
Modify  | 0.19483    | 0.19483    | 0.19483    |   0.0 |  0.87
Other   |            | 0.014      |            |       |  0.06

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  340910 ave 340910 max 340910 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 340910
Ave neighs/atom = 170.455
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 = 273.262367095014, Press = -0.637430046436487
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000    -8124.846    -8124.846   -8194.7427   -8194.7427    270.50712    270.50712    23284.451    23284.451   -603.75779   -603.75779 
   32000    -8121.464    -8121.464   -8192.7532   -8192.7532    275.89645    275.89645    23294.908    23294.908   -1272.5839   -1272.5839 
Loop time of 22.0848 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.912 ns/day, 6.135 hours/ns, 45.280 timesteps/s
33.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.536     | 21.536     | 21.536     |   0.0 | 97.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.077621   | 0.077621   | 0.077621   |   0.0 |  0.35
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.35693    | 0.35693    | 0.35693    |   0.0 |  1.62
Other   |            | 0.1144     |            |       |  0.52

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  340708 ave 340708 max 340708 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 340708
Ave neighs/atom = 170.354
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 = 273.37115589986, Press = -1.37082882739809
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000    -8121.464    -8121.464   -8192.7532   -8192.7532    275.89645    275.89645    23294.908    23294.908   -1272.5839   -1272.5839 
   33000   -8124.3696   -8124.3696   -8195.9585   -8195.9585    277.05623    277.05623    23241.523    23241.523    2457.5149    2457.5149 
Loop time of 20.7274 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.168 ns/day, 5.758 hours/ns, 48.245 timesteps/s
37.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.297     | 20.297     | 20.297     |   0.0 | 97.92
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.074915   | 0.074915   | 0.074915   |   0.0 |  0.36
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.32018    | 0.32018    | 0.32018    |   0.0 |  1.54
Other   |            | 0.03513    |            |       |  0.17

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  340730 ave 340730 max 340730 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 340730
Ave neighs/atom = 170.365
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.346700844237, Press = -1.77410515344281
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000   -8124.3696   -8124.3696   -8195.9585   -8195.9585    277.05623    277.05623    23241.523    23241.523    2457.5149    2457.5149 
   34000   -8122.9146   -8122.9146   -8195.0904   -8195.0904    279.32771    279.32771    23263.276    23263.276    987.81076    987.81076 
Loop time of 20.8668 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.141 ns/day, 5.796 hours/ns, 47.923 timesteps/s
38.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.56      | 20.56      | 20.56      |   0.0 | 98.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10033    | 0.10033    | 0.10033    |   0.0 |  0.48
Output  | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 |   0.0 |  0.00
Modify  | 0.17028    | 0.17028    | 0.17028    |   0.0 |  0.82
Other   |            | 0.03576    |            |       |  0.17

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  341256 ave 341256 max 341256 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 341256
Ave neighs/atom = 170.628
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 = 273.378663982724, Press = 1.85934756622207
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   34000   -8122.9146   -8122.9146   -8195.0904   -8195.0904    279.32771    279.32771    23263.276    23263.276    987.81076    987.81076 
   35000   -8125.0963   -8125.0963    -8195.797    -8195.797    273.61886    273.61886    23302.997    23302.997   -1974.4336   -1974.4336 
Loop time of 22.193 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.893 ns/day, 6.165 hours/ns, 45.059 timesteps/s
35.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.682     | 21.682     | 21.682     |   0.0 | 97.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098796   | 0.098796   | 0.098796   |   0.0 |  0.45
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.35724    | 0.35724    | 0.35724    |   0.0 |  1.61
Other   |            | 0.0545     |            |       |  0.25

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  340814 ave 340814 max 340814 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 340814
Ave neighs/atom = 170.407
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 = 273.336860312285, Press = 0.541503908103032
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   35000   -8125.0963   -8125.0963    -8195.797    -8195.797    273.61886    273.61886    23302.997    23302.997   -1974.4336   -1974.4336 
   36000   -8121.6866   -8121.6866   -8193.3594   -8193.3594    277.38116    277.38116    23307.929    23307.929   -2199.0001   -2199.0001 
Loop time of 19.6933 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.387 ns/day, 5.470 hours/ns, 50.779 timesteps/s
38.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.338     | 19.338     | 19.338     |   0.0 | 98.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10792    | 0.10792    | 0.10792    |   0.0 |  0.55
Output  | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 |   0.0 |  0.00
Modify  | 0.23374    | 0.23374    | 0.23374    |   0.0 |  1.19
Other   |            | 0.01407    |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  340486 ave 340486 max 340486 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 340486
Ave neighs/atom = 170.243
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 = 273.377354964477, Press = -1.48872931287103
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   36000   -8121.6866   -8121.6866   -8193.3594   -8193.3594    277.38116    277.38116    23307.929    23307.929   -2199.0001   -2199.0001 
   37000   -8126.7848   -8126.7848   -8197.6236   -8197.6236    274.15374    274.15374     23255.28     23255.28    1687.5795    1687.5795 
Loop time of 19.6087 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.406 ns/day, 5.447 hours/ns, 50.998 timesteps/s
39.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.277     | 19.277     | 19.277     |   0.0 | 98.31
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078718   | 0.078718   | 0.078718   |   0.0 |  0.40
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.21762    | 0.21762    | 0.21762    |   0.0 |  1.11
Other   |            | 0.03534    |            |       |  0.18

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  340630 ave 340630 max 340630 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 340630
Ave neighs/atom = 170.315
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.418417209703, Press = -1.04979000885285
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   37000   -8126.7848   -8126.7848   -8197.6236   -8197.6236    274.15374    274.15374     23255.28     23255.28    1687.5795    1687.5795 
   38000   -8125.3263   -8125.3263   -8196.5983   -8196.5983    275.82987    275.82987    23275.661    23275.661   -16.585379   -16.585379 
Loop time of 21.2279 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.070 ns/day, 5.897 hours/ns, 47.108 timesteps/s
38.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.779     | 20.779     | 20.779     |   0.0 | 97.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12158    | 0.12158    | 0.12158    |   0.0 |  0.57
Output  | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 |   0.0 |  0.00
Modify  | 0.31268    | 0.31268    | 0.31268    |   0.0 |  1.47
Other   |            | 0.015      |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  340940 ave 340940 max 340940 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 340940
Ave neighs/atom = 170.47
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 = 273.393959159549, Press = 1.21624261187217
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   38000   -8125.3263   -8125.3263   -8196.5983   -8196.5983    275.82987    275.82987    23275.661    23275.661   -16.585379   -16.585379 
   39000   -8123.6776   -8123.6776   -8193.0092   -8193.0092     268.3206     268.3206    23302.077    23302.077   -1939.2787   -1939.2787 
Loop time of 19.9254 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.336 ns/day, 5.535 hours/ns, 50.187 timesteps/s
37.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.53      | 19.53      | 19.53      |   0.0 | 98.02
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11757    | 0.11757    | 0.11757    |   0.0 |  0.59
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.26401    | 0.26401    | 0.26401    |   0.0 |  1.33
Other   |            | 0.01383    |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  340784 ave 340784 max 340784 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 340784
Ave neighs/atom = 170.392
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
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_T273.15.out"  else  "print 'not_converged'  file output/vol_T273.15.out"
print '${V}'  file output/vol_T273.15.out
23276.2175604916

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0