# 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 2.836713165044785*${_u_distance}
variable latticeconst_converted equal 2.836713165044785*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  2.83671316504478
Lattice spacing in x,y,z = 2.83671 2.83671 2.83671
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (28.3671 28.3671 28.3671)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  create_atoms CPU = 0.000514984 secs

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

kim_interactions Fe
#=== BEGIN kim_interactions ==================================
pair_style reax/c /tmp/kim-simulator-model-parameter-file-directory-XXXXXXQGtMxX/lmp_control safezone 2.0 mincap 100
pair_coeff * * /tmp/kim-simulator-model-parameter-file-directory-XXXXXXQGtMxX/ffield.reax.Fe_O_C_H Fe
Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXQGtMxX/ffield.reax.Fe_O_C_H with DATE: 2011-02-18
fix reaxqeq all qeq/reax 1 0.0 10.0 1.0e-6 reax/c
#=== END kim_interactions ====================================


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 22826.8651204268    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 22826.8651204268/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 22826.8651204268/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 22826.8651204268/(1*1*${_u_distance})
variable      V0_metal equal 22826.8651204268/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 22826.8651204268*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 22826.8651204268 Angstroms^3

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

variable temp_converted equal 313.15*${_u_temperature}
variable temp_converted equal 313.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1000
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*0.986923266716013
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1000

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 313.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 100               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 100               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 100               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 100               iso 0 0 1000

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

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

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "313.15 - 0.2"
variable      T_up  equal  "313.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 4000, page size: 100000
  master list distance cutoff = 12
  ghost atom cutoff = 12
  binsize = 6, bins = 5 5 5
  2 neighbor lists, perpetual/occasional/extra = 2 0 0
  (1) pair reax/c, perpetual
      attributes: half, newton off, ghost
      pair build: half/bin/newtoff/ghost
      stencil: half/ghost/bin/3d/newtoff
      bin: standard
  (2) fix qeq/reax, perpetual, copy from (1)
      attributes: half, newton off, ghost
      pair build: copy
      stencil: none
      bin: none
Per MPI rank memory allocation (min/avg/max) = 444.8 | 444.8 | 444.8 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -205006.46   -8889.9216   -206872.41   -8970.8368       313.15       313.15    22826.865    22826.865    3736.6709    3786.1818 
    1000    -203103.7   -8807.4101   -204946.04   -8887.3014    309.18768    309.18768    22831.296    22831.296    1678.3758    1700.6143 
Loop time of 363.534 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.238 ns/day, 100.982 hours/ns, 2.751 timesteps/s
78.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 307.17     | 307.17     | 307.17     |   0.0 | 84.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.082173   | 0.082173   | 0.082173   |   0.0 |  0.02
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 56.265     | 56.265     | 56.265     |   0.0 | 15.48
Other   |            | 0.02032    |            |       |  0.01

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10691 ave 10691 max 10691 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    854124 ave 854124 max 854124 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 854124
Ave neighs/atom = 427.062
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) = 446.1 | 446.1 | 446.1 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000    -203103.7   -8807.4101   -204946.04   -8887.3014    309.18768    309.18768    22831.296    22831.296    1678.3758    1700.6143 
    2000   -203045.03   -8804.8656   -204969.82   -8888.3325    323.02562    323.02562    22911.665    22911.665   -3593.1326   -3640.7416 
Loop time of 374.65 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.231 ns/day, 104.069 hours/ns, 2.669 timesteps/s
77.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 317.12     | 317.12     | 317.12     |   0.0 | 84.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1124     | 0.1124     | 0.1124     |   0.0 |  0.03
Output  | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 |   0.0 |  0.00
Modify  | 57.396     | 57.396     | 57.396     |   0.0 | 15.32
Other   |            | 0.01917    |            |       |  0.01

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10691 ave 10691 max 10691 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    874851 ave 874851 max 874851 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 874851
Ave neighs/atom = 437.425
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) = 446 | 446 | 446 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -203045.03   -8804.8656   -204969.82   -8888.3325    323.02562    323.02562    22911.665    22911.665   -3593.1326   -3640.7416 
    3000   -203136.43   -8808.8293   -204900.55   -8885.3287    296.06028    296.06028    22848.537    22848.537    64.901171    65.761112 
Loop time of 369.924 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.234 ns/day, 102.757 hours/ns, 2.703 timesteps/s
78.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 312.37     | 312.37     | 312.37     |   0.0 | 84.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.088128   | 0.088128   | 0.088128   |   0.0 |  0.02
Output  | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 |   0.0 |  0.00
Modify  | 57.443     | 57.443     | 57.443     |   0.0 | 15.53
Other   |            | 0.01885    |            |       |  0.01

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10691 ave 10691 max 10691 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    871474 ave 871474 max 871474 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 871474
Ave neighs/atom = 435.737
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) = 446 | 446 | 446 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -203136.43   -8808.8293   -204900.55   -8885.3287    296.06028    296.06028    22848.537    22848.537    64.901171    65.761112 
    4000    -203052.9   -8805.2069    -204843.7   -8882.8634    300.53889    300.53889    22818.148    22818.148    2073.2612    2100.7319 
Loop time of 380.179 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.227 ns/day, 105.605 hours/ns, 2.630 timesteps/s
76.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 321.32     | 321.32     | 321.32     |   0.0 | 84.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10595    | 0.10595    | 0.10595    |   0.0 |  0.03
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 58.735     | 58.735     | 58.735     |   0.0 | 15.45
Other   |            | 0.01918    |            |       |  0.01

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10691 ave 10691 max 10691 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    874111 ave 874111 max 874111 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 874111
Ave neighs/atom = 437.055
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) = 446.1 | 446.1 | 446.1 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000    -203052.9   -8805.2069    -204843.7   -8882.8634    300.53889    300.53889    22818.148    22818.148    2073.2612    2100.7319 
    5000   -203141.67   -8809.0566    -204979.7    -8888.761    308.46439    308.46439    22877.447    22877.447   -1951.0546    -1976.906 
Loop time of 374.904 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.230 ns/day, 104.140 hours/ns, 2.667 timesteps/s
77.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 317.74     | 317.74     | 317.74     |   0.0 | 84.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10451    | 0.10451    | 0.10451    |   0.0 |  0.03
Output  | 0.00014186 | 0.00014186 | 0.00014186 |   0.0 |  0.00
Modify  | 57.036     | 57.036     | 57.036     |   0.0 | 15.21
Other   |            | 0.02147    |            |       |  0.01

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10691 ave 10691 max 10691 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    875892 ave 875892 max 875892 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 875892
Ave neighs/atom = 437.946
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 = 306.299944345372, Press = 18.6906011722986
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 446 | 446 | 446 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -203141.67   -8809.0566    -204979.7    -8888.761    308.46439    308.46439    22877.447    22877.447   -1951.0546    -1976.906 
    6000   -203097.92   -8807.1592   -204932.72   -8886.7239    307.92389    307.92389    22831.383    22831.383    1381.4447    1399.7488 
Loop time of 377.907 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.229 ns/day, 104.974 hours/ns, 2.646 timesteps/s
76.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 320.01     | 320.01     | 320.01     |   0.0 | 84.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.097269   | 0.097269   | 0.097269   |   0.0 |  0.03
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 57.786     | 57.786     | 57.786     |   0.0 | 15.29
Other   |            | 0.0189     |            |       |  0.01

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10691 ave 10691 max 10691 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    873118 ave 873118 max 873118 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 873118
Ave neighs/atom = 436.559
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.131100475182, Press = 25.3598919627731
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 446.1 | 446.1 | 446.1 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -203097.92   -8807.1592   -204932.72   -8886.7239    307.92389    307.92389    22831.383    22831.383    1381.4447    1399.7488 
    7000   -203133.21   -8808.6897   -204881.07    -8884.484    293.33176    293.33176    22854.947    22854.947   -147.67968   -149.63644 
Loop time of 380.212 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.227 ns/day, 105.614 hours/ns, 2.630 timesteps/s
76.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 321.4      | 321.4      | 321.4      |   0.0 | 84.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10145    | 0.10145    | 0.10145    |   0.0 |  0.03
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 58.675     | 58.675     | 58.675     |   0.0 | 15.43
Other   |            | 0.03725    |            |       |  0.01

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10691 ave 10691 max 10691 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    874987 ave 874987 max 874987 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 874987
Ave neighs/atom = 437.493
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 311.157250305598, Press = -36.8931578348601
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 446 | 446 | 446 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -203133.21   -8808.6897   -204881.07    -8884.484    293.33176    293.33176    22854.947    22854.947   -147.67968   -149.63644 
    8000   -203075.11   -8806.1702    -204919.1   -8886.1333    309.46537    309.46537    22868.578    22868.578   -1019.7809    -1033.293 
Loop time of 373.759 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.231 ns/day, 103.822 hours/ns, 2.676 timesteps/s
77.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 316.59     | 316.59     | 316.59     |   0.0 | 84.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.0799     | 0.0799     | 0.0799     |   0.0 |  0.02
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 57.071     | 57.071     | 57.071     |   0.0 | 15.27
Other   |            | 0.01876    |            |       |  0.01

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10691 ave 10691 max 10691 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    874171 ave 874171 max 874171 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 874171
Ave neighs/atom = 437.086
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 311.661105525649, Press = 15.0860369022362
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 446 | 446 | 446 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -203075.11   -8806.1702    -204919.1   -8886.1333    309.46537    309.46537    22868.578    22868.578   -1019.7809    -1033.293 
    9000   -203069.28   -8805.9175   -204895.09    -8885.092    306.41346    306.41346    22850.662    22850.662    26.121555    26.467665 
Loop time of 385.498 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.224 ns/day, 107.083 hours/ns, 2.594 timesteps/s
75.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 326.99     | 326.99     | 326.99     |   0.0 | 84.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.074744   | 0.074744   | 0.074744   |   0.0 |  0.02
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 58.412     | 58.412     | 58.412     |   0.0 | 15.15
Other   |            | 0.01883    |            |       |  0.00

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10691 ave 10691 max 10691 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    873463 ave 873463 max 873463 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 873463
Ave neighs/atom = 436.731
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 = 311.528544009736, Press = -0.0420511792035901
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 446.1 | 446.1 | 446.1 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -203069.28   -8805.9175   -204895.09    -8885.092    306.41346    306.41346    22850.662    22850.662    26.121555    26.467665 
   10000   -203121.65   -8808.1885    -205066.8   -8892.5381    326.44192    326.44192    22869.205    22869.205   -687.78542   -696.89857 
Loop time of 379.247 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.228 ns/day, 105.346 hours/ns, 2.637 timesteps/s
76.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 320.46     | 320.46     | 320.46     |   0.0 | 84.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.090647   | 0.090647   | 0.090647   |   0.0 |  0.02
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 58.675     | 58.675     | 58.675     |   0.0 | 15.47
Other   |            | 0.0195     |            |       |  0.01

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10691 ave 10691 max 10691 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    874489 ave 874489 max 874489 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 874489
Ave neighs/atom = 437.245
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 311.916567328344, Press = 1.35289406015533
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 446 | 446 | 446 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -203121.65   -8808.1885    -205066.8   -8892.5381    326.44192    326.44192    22869.205    22869.205   -687.78542   -696.89857 
   11000   -203083.35   -8806.5274   -204881.65   -8884.5091    301.79717    301.79717    22833.363    22833.363    1137.2313    1152.2996 
Loop time of 378.411 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.228 ns/day, 105.114 hours/ns, 2.643 timesteps/s
76.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 320.14     | 320.14     | 320.14     |   0.0 | 84.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.074243   | 0.074243   | 0.074243   |   0.0 |  0.02
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 58.178     | 58.178     | 58.178     |   0.0 | 15.37
Other   |            | 0.01894    |            |       |  0.01

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10691 ave 10691 max 10691 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    873125 ave 873125 max 873125 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 873125
Ave neighs/atom = 436.562
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 311.844904989296, Press = 8.67505171536557
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 446.1 | 446.1 | 446.1 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -203083.35   -8806.5274   -204881.65   -8884.5091    301.79717    301.79717    22833.363    22833.363    1137.2313    1152.2996 
   12000   -203192.42   -8811.2572   -205034.93   -8891.1558    309.21592    309.21592    22856.188    22856.188   -222.07411   -225.01659 
Loop time of 370.735 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.233 ns/day, 102.982 hours/ns, 2.697 timesteps/s
78.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 314.35     | 314.35     | 314.35     |   0.0 | 84.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12435    | 0.12435    | 0.12435    |   0.0 |  0.03
Output  | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 |   0.0 |  0.00
Modify  | 56.241     | 56.241     | 56.241     |   0.0 | 15.17
Other   |            | 0.01882    |            |       |  0.01

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10691 ave 10691 max 10691 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    875123 ave 875123 max 875123 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 875123
Ave neighs/atom = 437.562
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 311.700323074578, Press = -18.5861317056451
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 446 | 446 | 446 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -203192.42   -8811.2572   -205034.93   -8891.1558    309.21592    309.21592    22856.188    22856.188   -222.07411   -225.01659 
   13000   -203078.92   -8806.3352   -205018.73   -8890.4533    325.54586    325.54586    22891.767    22891.767   -2324.1367   -2354.9315 
Loop time of 386.409 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.224 ns/day, 107.336 hours/ns, 2.588 timesteps/s
74.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 327.45     | 327.45     | 327.45     |   0.0 | 84.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099558   | 0.099558   | 0.099558   |   0.0 |  0.03
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 58.814     | 58.814     | 58.814     |   0.0 | 15.22
Other   |            | 0.04507    |            |       |  0.01

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10691 ave 10691 max 10691 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    873852 ave 873852 max 873852 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 873852
Ave neighs/atom = 436.926
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 311.683635468542, Press = 3.88146494816641
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 446 | 446 | 446 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -203078.92   -8806.3352   -205018.73   -8890.4533    325.54586    325.54586    22891.767    22891.767   -2324.1367   -2354.9315 
   14000    -203145.5   -8809.2228   -205017.04   -8890.3804     314.0882     314.0882    22837.872    22837.872     1254.097    1270.7138 
Loop time of 368.741 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.234 ns/day, 102.428 hours/ns, 2.712 timesteps/s
78.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 311.95     | 311.95     | 311.95     |   0.0 | 84.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.086684   | 0.086684   | 0.086684   |   0.0 |  0.02
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 56.684     | 56.684     | 56.684     |   0.0 | 15.37
Other   |            | 0.01883    |            |       |  0.01

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10691 ave 10691 max 10691 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    872931 ave 872931 max 872931 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 872931
Ave neighs/atom = 436.466
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 311.802515192397, Press = 5.03401680173655
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 446.1 | 446.1 | 446.1 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000    -203145.5   -8809.2228   -205017.04   -8890.3804     314.0882     314.0882    22837.872    22837.872     1254.097    1270.7138 
   15000   -203067.41   -8805.8364   -204943.13   -8887.1751    314.78897    314.78897    22863.923    22863.923    -487.0407   -493.49399 
Loop time of 375.202 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.230 ns/day, 104.223 hours/ns, 2.665 timesteps/s
76.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 317.76     | 317.76     | 317.76     |   0.0 | 84.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073484   | 0.073484   | 0.073484   |   0.0 |  0.02
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 57.352     | 57.352     | 57.352     |   0.0 | 15.29
Other   |            | 0.01882    |            |       |  0.01

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10691 ave 10691 max 10691 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    874687 ave 874687 max 874687 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 874687
Ave neighs/atom = 437.344
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 311.914796576056, Press = 0.0590162086060795
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 446 | 446 | 446 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -203067.41   -8805.8364   -204943.13   -8887.1751    314.78897    314.78897    22863.923    22863.923    -487.0407   -493.49399 
   16000   -203107.45   -8807.5726   -204953.48    -8887.624    309.80731    309.80731    22844.081    22844.081    640.80743    649.29813 
Loop time of 371.994 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.232 ns/day, 103.332 hours/ns, 2.688 timesteps/s
77.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 314.82     | 314.82     | 314.82     |   0.0 | 84.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.088809   | 0.088809   | 0.088809   |   0.0 |  0.02
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 57.053     | 57.053     | 57.053     |   0.0 | 15.34
Other   |            | 0.03208    |            |       |  0.01

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10691 ave 10691 max 10691 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    873850 ave 873850 max 873850 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 873850
Ave neighs/atom = 436.925
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.06642793157, Press = 3.12571541093166
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 446.1 | 446.1 | 446.1 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -203107.45   -8807.5726   -204953.48    -8887.624    309.80731    309.80731    22844.081    22844.081    640.80743    649.29813 
   17000   -203090.62   -8806.8429    -204968.7   -8888.2838    315.18486    315.18486    22855.844    22855.844   -167.48002   -169.69914 
Loop time of 374.355 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.231 ns/day, 103.987 hours/ns, 2.671 timesteps/s
77.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 316.49     | 316.49     | 316.49     |   0.0 | 84.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.0995     | 0.0995     | 0.0995     |   0.0 |  0.03
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 57.749     | 57.749     | 57.749     |   0.0 | 15.43
Other   |            | 0.01913    |            |       |  0.01

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10691 ave 10691 max 10691 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    874433 ave 874433 max 874433 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 874433
Ave neighs/atom = 437.216
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.261139820397, Press = -3.29428023883528
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 446 | 446 | 446 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -203090.62   -8806.8429    -204968.7   -8888.2838    315.18486    315.18486    22855.844    22855.844   -167.48002   -169.69914 
   18000   -203151.25   -8809.4721   -205022.07   -8890.5983    313.96682    313.96682    22881.155    22881.155   -1748.2587   -1771.4231 
Loop time of 375.594 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.230 ns/day, 104.332 hours/ns, 2.662 timesteps/s
76.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 316.99     | 316.99     | 316.99     |   0.0 | 84.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.086448   | 0.086448   | 0.086448   |   0.0 |  0.02
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 58.481     | 58.481     | 58.481     |   0.0 | 15.57
Other   |            | 0.03164    |            |       |  0.01

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10691 ave 10691 max 10691 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    874213 ave 874213 max 874213 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 874213
Ave neighs/atom = 437.106
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.22717966692, Press = 6.54953253854579
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 446 | 446 | 446 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -203151.25   -8809.4721   -205022.07   -8890.5983    313.96682    313.96682    22881.155    22881.155   -1748.2587   -1771.4231 
   19000   -203087.77   -8806.7191   -204992.97   -8889.3363    319.73719    319.73719    22813.181    22813.181    3067.2252    3107.8659 
Loop time of 375.55 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.230 ns/day, 104.319 hours/ns, 2.663 timesteps/s
77.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 317.43     | 317.43     | 317.43     |   0.0 | 84.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.086311   | 0.086311   | 0.086311   |   0.0 |  0.02
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 58.003     | 58.003     | 58.003     |   0.0 | 15.44
Other   |            | 0.03317    |            |       |  0.01

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10691 ave 10691 max 10691 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    872998 ave 872998 max 872998 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 872998
Ave neighs/atom = 436.499
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.408211360749, Press = 2.0349843181051
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 446.1 | 446.1 | 446.1 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -203087.77   -8806.7191   -204992.97   -8889.3363    319.73719    319.73719    22813.181    22813.181    3067.2252    3107.8659 
   20000    -203115.8   -8807.9346   -204971.01    -8888.384    311.34733    311.34733    22867.523    22867.523   -744.46672   -754.33091 
Loop time of 371.762 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.232 ns/day, 103.267 hours/ns, 2.690 timesteps/s
77.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 313.54     | 313.54     | 313.54     |   0.0 | 84.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11142    | 0.11142    | 0.11142    |   0.0 |  0.03
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 58.088     | 58.088     | 58.088     |   0.0 | 15.62
Other   |            | 0.01875    |            |       |  0.01

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10691 ave 10691 max 10691 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    875694 ave 875694 max 875694 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 875694
Ave neighs/atom = 437.847
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.425945922279, Press = -0.455288661631384
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 446 | 446 | 446 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000    -203115.8   -8807.9346   -204971.01    -8888.384    311.34733    311.34733    22867.523    22867.523   -744.46672   -754.33091 
   21000   -203139.43   -8808.9593   -204989.67   -8889.1934    310.51409    310.51409    22854.349    22854.349   -46.663138   -47.281425 
Loop time of 347.777 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.248 ns/day, 96.605 hours/ns, 2.875 timesteps/s
82.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 293.79     | 293.79     | 293.79     |   0.0 | 84.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.087347   | 0.087347   | 0.087347   |   0.0 |  0.03
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 53.859     | 53.859     | 53.859     |   0.0 | 15.49
Other   |            | 0.04488    |            |       |  0.01

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10691 ave 10691 max 10691 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    873542 ave 873542 max 873542 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 873542
Ave neighs/atom = 436.771
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.504013922014, Press = 2.57559030895738
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 446 | 446 | 446 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -203139.43   -8808.9593   -204989.67   -8889.1934    310.51409    310.51409    22854.349    22854.349   -46.663138   -47.281425 
   22000   -203026.76   -8804.0734   -204944.53   -8887.2357    321.84675    321.84675    22845.752    22845.752    787.17763    797.60774 
Loop time of 345.796 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.250 ns/day, 96.054 hours/ns, 2.892 timesteps/s
83.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 292.88     | 292.88     | 292.88     |   0.0 | 84.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.096976   | 0.096976   | 0.096976   |   0.0 |  0.03
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 52.801     | 52.801     | 52.801     |   0.0 | 15.27
Other   |            | 0.01896    |            |       |  0.01

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10691 ave 10691 max 10691 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    874147 ave 874147 max 874147 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 874147
Ave neighs/atom = 437.074
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.588203154752, Press = -0.554610025914968
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 446.1 | 446.1 | 446.1 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -203026.76   -8804.0734   -204944.53   -8887.2357    321.84675    321.84675    22845.752    22845.752    787.17763    797.60774 
   23000   -203131.41   -8808.6117   -204935.14   -8886.8287    302.70799    302.70799    22859.647    22859.647   -388.52362   -393.67155 
Loop time of 347.115 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.249 ns/day, 96.421 hours/ns, 2.881 timesteps/s
82.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 294.13     | 294.13     | 294.13     |   0.0 | 84.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.086027   | 0.086027   | 0.086027   |   0.0 |  0.02
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 52.867     | 52.867     | 52.867     |   0.0 | 15.23
Other   |            | 0.03172    |            |       |  0.01

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10691 ave 10691 max 10691 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    874906 ave 874906 max 874906 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 874906
Ave neighs/atom = 437.453
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.73278400861, Press = 0.836377241966762
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 446 | 446 | 446 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -203131.41   -8808.6117   -204935.14   -8886.8287    302.70799    302.70799    22859.647    22859.647   -388.52362   -393.67155 
   24000   -203095.51   -8807.0546   -204947.46   -8887.3629    310.80148    310.80148    22839.717    22839.717    1030.4488    1044.1022 
Loop time of 338.509 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.255 ns/day, 94.030 hours/ns, 2.954 timesteps/s
84.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 286.17     | 286.17     | 286.17     |   0.0 | 84.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.086401   | 0.086401   | 0.086401   |   0.0 |  0.03
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 52.238     | 52.238     | 52.238     |   0.0 | 15.43
Other   |            | 0.01893    |            |       |  0.01

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10691 ave 10691 max 10691 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    874035 ave 874035 max 874035 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 874035
Ave neighs/atom = 437.017
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.835581197975, Press = 0.454597895475123
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 446.1 | 446.1 | 446.1 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -203095.51   -8807.0546   -204947.46   -8887.3629    310.80148    310.80148    22839.717    22839.717    1030.4488    1044.1022 
   25000   -203076.16   -8806.2156   -204938.84   -8886.9893    312.60284    312.60284    22864.387    22864.387   -736.30346   -746.05948 
Loop time of 342.242 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.252 ns/day, 95.067 hours/ns, 2.922 timesteps/s
83.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 288.71     | 288.71     | 288.71     |   0.0 | 84.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073914   | 0.073914   | 0.073914   |   0.0 |  0.02
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 53.444     | 53.444     | 53.444     |   0.0 | 15.62
Other   |            | 0.01888    |            |       |  0.01

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10691 ave 10691 max 10691 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    874915 ave 874915 max 874915 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 874915
Ave neighs/atom = 437.457
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.018832726133, Press = -3.06513360817786
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 446 | 446 | 446 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -203076.16   -8806.2156   -204938.84   -8886.9893    312.60284    312.60284    22864.387    22864.387   -736.30346   -746.05948 
   26000   -203056.52   -8805.3638   -204975.75   -8888.5898    322.09293    322.09293    22898.816    22898.816   -2825.8438   -2863.2862 
Loop time of 354.097 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.244 ns/day, 98.360 hours/ns, 2.824 timesteps/s
81.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 300.39     | 300.39     | 300.39     |   0.0 | 84.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.087357   | 0.087357   | 0.087357   |   0.0 |  0.02
Output  | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 |   0.0 |  0.00
Modify  | 53.597     | 53.597     | 53.597     |   0.0 | 15.14
Other   |            | 0.01913    |            |       |  0.01

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10691 ave 10691 max 10691 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    873681 ave 873681 max 873681 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 873681
Ave neighs/atom = 436.841
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.057108077933, Press = 6.04188264155606
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 446 | 446 | 446 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -203056.52   -8805.3638   -204975.75   -8888.5898    322.09293    322.09293    22898.816    22898.816   -2825.8438   -2863.2862 
   27000   -203121.65   -8808.1884   -204977.85   -8888.6807    311.51361    311.51361    22798.665    22798.665    3819.0101     3869.612 
Loop time of 343.304 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.252 ns/day, 95.362 hours/ns, 2.913 timesteps/s
83.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 290.36     | 290.36     | 290.36     |   0.0 | 84.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.086601   | 0.086601   | 0.086601   |   0.0 |  0.03
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 52.835     | 52.835     | 52.835     |   0.0 | 15.39
Other   |            | 0.01875    |            |       |  0.01

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10691 ave 10691 max 10691 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    872433 ave 872433 max 872433 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 872433
Ave neighs/atom = 436.216
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.121711710203, Press = 1.32233554467975
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 446.1 | 446.1 | 446.1 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -203121.65   -8808.1884   -204977.85   -8888.6807    311.51361    311.51361    22798.665    22798.665    3819.0101     3869.612 
   28000    -203072.8     -8806.07   -204926.24   -8886.4428     311.0509     311.0509    22863.991    22863.991    -654.9377   -663.61562 
Loop time of 346.946 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.249 ns/day, 96.374 hours/ns, 2.882 timesteps/s
83.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 294.07     | 294.07     | 294.07     |   0.0 | 84.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.074043   | 0.074043   | 0.074043   |   0.0 |  0.02
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 52.779     | 52.779     | 52.779     |   0.0 | 15.21
Other   |            | 0.01921    |            |       |  0.01

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10691 ave 10691 max 10691 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    876148 ave 876148 max 876148 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 876148
Ave neighs/atom = 438.074
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.132796013339, Press = -2.48755872007842
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 446 | 446 | 446 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000    -203072.8     -8806.07   -204926.24   -8886.4428     311.0509     311.0509    22863.991    22863.991    -654.9377   -663.61562 
   29000   -203101.74   -8807.3249   -204990.37   -8889.2237    316.95681    316.95681    22869.338    22869.338   -1062.9745   -1077.0589 
Loop time of 348.353 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.248 ns/day, 96.765 hours/ns, 2.871 timesteps/s
82.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 294.38     | 294.38     | 294.38     |   0.0 | 84.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.085653   | 0.085653   | 0.085653   |   0.0 |  0.02
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 53.87      | 53.87      | 53.87      |   0.0 | 15.46
Other   |            | 0.01852    |            |       |  0.01

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10691 ave 10691 max 10691 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    873749 ave 873749 max 873749 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 873749
Ave neighs/atom = 436.875
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.118987826282, Press = 1.77984217696052
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 446 | 446 | 446 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -203101.74   -8807.3249   -204990.37   -8889.2237    316.95681    316.95681    22869.338    22869.338   -1062.9745   -1077.0589 
   30000   -203149.32   -8809.3883   -205001.57   -8889.7096    310.85162    310.85162    22846.873    22846.873    443.39371    449.26868 
Loop time of 350.876 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.246 ns/day, 97.466 hours/ns, 2.850 timesteps/s
82.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 296.52     | 296.52     | 296.52     |   0.0 | 84.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10687    | 0.10687    | 0.10687    |   0.0 |  0.03
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 54.217     | 54.217     | 54.217     |   0.0 | 15.45
Other   |            | 0.03159    |            |       |  0.01

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10691 ave 10691 max 10691 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    873448 ave 873448 max 873448 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 873448
Ave neighs/atom = 436.724
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.155596225552, Press = 0.864485364297974
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 446 | 446 | 446 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -203149.32   -8809.3883   -205001.57   -8889.7096    310.85162    310.85162    22846.873    22846.873    443.39371    449.26868 
   31000   -203055.51   -8805.3202   -204901.61   -8885.3747    309.81923    309.81923    22851.288    22851.288      31.2366    31.650485 
Loop time of 350.032 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.247 ns/day, 97.231 hours/ns, 2.857 timesteps/s
82.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 296.16     | 296.16     | 296.16     |   0.0 | 84.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13166    | 0.13166    | 0.13166    |   0.0 |  0.04
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 53.718     | 53.718     | 53.718     |   0.0 | 15.35
Other   |            | 0.01919    |            |       |  0.01

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10691 ave 10691 max 10691 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    874253 ave 874253 max 874253 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 874253
Ave neighs/atom = 437.127
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.156202112986, Press = -1.17607318997847
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 446 | 446 | 446 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -203055.51   -8805.3202   -204901.61   -8885.3747    309.81923    309.81923    22851.288    22851.288      31.2366    31.650485 
   32000   -203126.45   -8808.3965   -205021.05    -8890.554    317.95804    317.95804    22896.984    22896.984   -2847.3848   -2885.1126 
Loop time of 344.668 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.251 ns/day, 95.741 hours/ns, 2.901 timesteps/s
83.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 291.11     | 291.11     | 291.11     |   0.0 | 84.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073868   | 0.073868   | 0.073868   |   0.0 |  0.02
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 53.464     | 53.464     | 53.464     |   0.0 | 15.51
Other   |            | 0.01848    |            |       |  0.01

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10691 ave 10691 max 10691 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    874247 ave 874247 max 874247 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 874247
Ave neighs/atom = 437.123
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.24503790464, Press = -0.953866737355901
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 446 | 446 | 446 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -203126.45   -8808.3965   -205021.05    -8890.554    317.95804    317.95804    22896.984    22896.984   -2847.3848   -2885.1126 
   33000   -203059.72   -8805.5029    -204992.3   -8889.3075    324.33227    324.33227    22864.146    22864.146   -477.36193   -483.68697 
Loop time of 345.321 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.250 ns/day, 95.922 hours/ns, 2.896 timesteps/s
83.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 291.96     | 291.96     | 291.96     |   0.0 | 84.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099526   | 0.099526   | 0.099526   |   0.0 |  0.03
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 53.243     | 53.243     | 53.243     |   0.0 | 15.42
Other   |            | 0.019      |            |       |  0.01

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10691 ave 10691 max 10691 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    872174 ave 872174 max 872174 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 872174
Ave neighs/atom = 436.087
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.223099612047, Press = 3.28616585972115
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 446 | 446 | 446 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000   -203059.72   -8805.5029    -204992.3   -8889.3075    324.33227    324.33227    22864.146    22864.146   -477.36193   -483.68697 
   34000    -203109.9   -8807.6786   -204937.55   -8886.9332    306.72332    306.72332    22821.544    22821.544    2040.5066    2067.5433 
Loop time of 349.94 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.247 ns/day, 97.206 hours/ns, 2.858 timesteps/s
82.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 295.75     | 295.75     | 295.75     |   0.0 | 84.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099928   | 0.099928   | 0.099928   |   0.0 |  0.03
Output  | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 |   0.0 |  0.00
Modify  | 54.068     | 54.068     | 54.068     |   0.0 | 15.45
Other   |            | 0.01892    |            |       |  0.01

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10691 ave 10691 max 10691 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    873588 ave 873588 max 873588 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 873588
Ave neighs/atom = 436.794
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T313.15.out"  else  "print 'not_converged'  file output/vol_T313.15.out"
print '${V}'  file output/vol_T313.15.out
22854.5014539353

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0