# 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 2.863645806908607*${_u_distance}
variable latticeconst_converted equal 2.863645806908607*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  2.86364580690861
Lattice spacing in x,y,z = 2.8636458 2.8636458 2.8636458
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (28.636458 28.636458 28.636458)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  create_atoms CPU = 0.001 seconds

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

kim_interactions Fe
#=== BEGIN kim_interactions ==================================
pair_style kim MEAM_LAMMPS_KoJimLee_2012_FeP__MO_179420363944_000
pair_coeff * * Fe
#=== 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 23483.2338195995    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23483.2338195995/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23483.2338195995/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 23483.2338195995/(1*1*${_u_distance})
variable      V0_metal equal 23483.2338195995/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 23483.2338195995*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 23483.2338195995 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 293.15*${_u_temperature}
variable temp_converted equal 293.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*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 293.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 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  "293.15 - 0.2"
variable      T_up  equal  "293.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0    -8504.672    -8504.672   -8580.4194   -8580.4194       293.15       293.15    23483.234    23483.234    3445.2758    3445.2758 
    1000   -8425.4105   -8425.4105   -8498.3192   -8498.3192    282.16452    282.16452    23696.092    23696.092    2427.2187    2427.2187 
Loop time of 74.0719 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.166 ns/day, 20.576 hours/ns, 13.500 timesteps/s
92.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 73.947     | 73.947     | 73.947     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.028185   | 0.028185   | 0.028185   |   0.0 |  0.04
Output  | 4.22e-05   | 4.22e-05   | 4.22e-05   |   0.0 |  0.00
Modify  | 0.085914   | 0.085914   | 0.085914   |   0.0 |  0.12
Other   |            | 0.01112    |            |       |  0.02

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      224000.0 ave      224000 max      224000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224000
Ave neighs/atom = 112.00000
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) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -8425.4105   -8425.4105   -8498.3192   -8498.3192    282.16452    282.16452    23696.092    23696.092    2427.2187    2427.2187 
    2000   -8425.8525   -8425.8525   -8500.5356   -8500.5356    289.03135    289.03135    23728.076    23728.076   -120.53051   -120.53051 
Loop time of 83.2981 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.037 ns/day, 23.138 hours/ns, 12.005 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    | 83.175     | 83.175     | 83.175     |   0.0 | 99.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026118   | 0.026118   | 0.026118   |   0.0 |  0.03
Output  | 4.31e-05   | 4.31e-05   | 4.31e-05   |   0.0 |  0.00
Modify  | 0.086068   | 0.086068   | 0.086068   |   0.0 |  0.10
Other   |            | 0.01124    |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      212984.0 ave      212984 max      212984 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 212984
Ave neighs/atom = 106.49200
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) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -8425.8525   -8425.8525   -8500.5356   -8500.5356    289.03135    289.03135    23728.076    23728.076   -120.53051   -120.53051 
    3000   -8427.1775   -8427.1775   -8498.5606   -8498.5606       276.26       276.26    23743.382    23743.382   -1051.2046   -1051.2046 
Loop time of 87.7781 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.984 ns/day, 24.383 hours/ns, 11.392 timesteps/s
78.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 87.609     | 87.609     | 87.609     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026218   | 0.026218   | 0.026218   |   0.0 |  0.03
Output  | 4.43e-05   | 4.43e-05   | 4.43e-05   |   0.0 |  0.00
Modify  | 0.1314     | 0.1314     | 0.1314     |   0.0 |  0.15
Other   |            | 0.01137    |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      213152.0 ave      213152 max      213152 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 213152
Ave neighs/atom = 106.57600
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) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -8427.1775   -8427.1775   -8498.5606   -8498.5606       276.26       276.26    23743.382    23743.382   -1051.2046   -1051.2046 
    4000   -8424.5266   -8424.5266   -8502.2909   -8502.2909    300.95584    300.95584    23763.818    23763.818   -2761.0585   -2761.0585 
Loop time of 85.2024 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.014 ns/day, 23.667 hours/ns, 11.737 timesteps/s
81.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 85.079     | 85.079     | 85.079     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026057   | 0.026057   | 0.026057   |   0.0 |  0.03
Output  | 3.67e-05   | 3.67e-05   | 3.67e-05   |   0.0 |  0.00
Modify  | 0.086002   | 0.086002   | 0.086002   |   0.0 |  0.10
Other   |            | 0.01135    |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      212644.0 ave      212644 max      212644 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 212644
Ave neighs/atom = 106.32200
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) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -8424.5266   -8424.5266   -8502.2909   -8502.2909    300.95584    300.95584    23763.818    23763.818   -2761.0585   -2761.0585 
    5000   -8427.4864   -8427.4864    -8501.279    -8501.279    285.58502    285.58502    23756.252    23756.252   -2259.5039   -2259.5039 
Loop time of 82.7655 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.044 ns/day, 22.990 hours/ns, 12.082 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    | 82.597     | 82.597     | 82.597     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026184   | 0.026184   | 0.026184   |   0.0 |  0.03
Output  | 2.19e-05   | 2.19e-05   | 2.19e-05   |   0.0 |  0.00
Modify  | 0.11139    | 0.11139    | 0.11139    |   0.0 |  0.13
Other   |            | 0.03129    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      212748.0 ave      212748 max      212748 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 212748
Ave neighs/atom = 106.37400
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.426179233544, Press = -146.954937975901
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -8427.4864   -8427.4864    -8501.279    -8501.279    285.58502    285.58502    23756.252    23756.252   -2259.5039   -2259.5039 
    6000   -8425.3913   -8425.3913   -8501.9006   -8501.9006    296.09906    296.09906    23742.056    23742.056   -1314.0748   -1314.0748 
Loop time of 86.6759 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.997 ns/day, 24.077 hours/ns, 11.537 timesteps/s
79.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 86.508     | 86.508     | 86.508     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.02611    | 0.02611    | 0.02611    |   0.0 |  0.03
Output  | 2.86e-05   | 2.86e-05   | 2.86e-05   |   0.0 |  0.00
Modify  | 0.090916   | 0.090916   | 0.090916   |   0.0 |  0.10
Other   |            | 0.05116    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      212906.0 ave      212906 max      212906 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 212906
Ave neighs/atom = 106.45300
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 = 291.843087341705, Press = -16.5205978373248
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -8425.3913   -8425.3913   -8501.9006   -8501.9006    296.09906    296.09906    23742.056    23742.056   -1314.0748   -1314.0748 
    7000   -8427.8706   -8427.8706   -8501.4459   -8501.4459    284.74382    284.74382    23718.895    23718.895    275.15856    275.15856 
Loop time of 84.307 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.025 ns/day, 23.419 hours/ns, 11.861 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    | 84.178     | 84.178     | 84.178     |   0.0 | 99.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026606   | 0.026606   | 0.026606   |   0.0 |  0.03
Output  | 3e-05      | 3e-05      | 3e-05      |   0.0 |  0.00
Modify  | 0.091685   | 0.091685   | 0.091685   |   0.0 |  0.11
Other   |            | 0.01115    |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      212900.0 ave      212900 max      212900 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 212900
Ave neighs/atom = 106.45000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.413697924065, Press = -12.5007896059388
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -8427.8706   -8427.8706   -8501.4459   -8501.4459    284.74382    284.74382    23718.895    23718.895    275.15856    275.15856 
    8000   -8424.9792   -8424.9792   -8501.5832   -8501.5832    296.46517    296.46517    23707.776    23707.776    1292.5014    1292.5014 
Loop time of 87.1284 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.992 ns/day, 24.202 hours/ns, 11.477 timesteps/s
79.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 86.97      | 86.97      | 86.97      |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037674   | 0.037674   | 0.037674   |   0.0 |  0.04
Output  | 3.07e-05   | 3.07e-05   | 3.07e-05   |   0.0 |  0.00
Modify  | 0.10966    | 0.10966    | 0.10966    |   0.0 |  0.13
Other   |            | 0.0113     |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      213244.0 ave      213244 max      213244 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 213244
Ave neighs/atom = 106.62200
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.764477645028, Press = -11.4367968410903
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -8424.9792   -8424.9792   -8501.5832   -8501.5832    296.46517    296.46517    23707.776    23707.776    1292.5014    1292.5014 
    9000   -8428.5066   -8428.5066   -8504.6105   -8504.6105    294.52989    294.52989    23663.669    23663.669    3879.3869    3879.3869 
Loop time of 80.5173 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.073 ns/day, 22.366 hours/ns, 12.420 timesteps/s
85.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 80.347     | 80.347     | 80.347     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026102   | 0.026102   | 0.026102   |   0.0 |  0.03
Output  | 2.38e-05   | 2.38e-05   | 2.38e-05   |   0.0 |  0.00
Modify  | 0.13321    | 0.13321    | 0.13321    |   0.0 |  0.17
Other   |            | 0.01114    |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      213386.0 ave      213386 max      213386 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 213386
Ave neighs/atom = 106.69300
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.725690411478, Press = -4.66437930133239
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -8428.5066   -8428.5066   -8504.6105   -8504.6105    294.52989    294.52989    23663.669    23663.669    3879.3869    3879.3869 
   10000   -8423.7352   -8423.7352   -8500.1285   -8500.1285    295.65015    295.65015     23693.95     23693.95    2454.9933    2454.9933 
Loop time of 85.174 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.014 ns/day, 23.659 hours/ns, 11.741 timesteps/s
81.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 85.022     | 85.022     | 85.022     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026695   | 0.026695   | 0.026695   |   0.0 |  0.03
Output  | 2.73e-05   | 2.73e-05   | 2.73e-05   |   0.0 |  0.00
Modify  | 0.11419    | 0.11419    | 0.11419    |   0.0 |  0.13
Other   |            | 0.01108    |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      214332.0 ave      214332 max      214332 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 214332
Ave neighs/atom = 107.16600
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.727581133483, Press = 8.09349340591932
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -8423.7352   -8423.7352   -8500.1285   -8500.1285    295.65015    295.65015     23693.95     23693.95    2454.9933    2454.9933 
   11000   -8423.6646   -8423.6646   -8502.0886   -8502.0886    303.50915    303.50915    23712.309    23712.309    1003.8864    1003.8864 
Loop time of 82.9168 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.042 ns/day, 23.032 hours/ns, 12.060 timesteps/s
83.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 82.789     | 82.789     | 82.789     |   0.0 | 99.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026044   | 0.026044   | 0.026044   |   0.0 |  0.03
Output  | 4.46e-05   | 4.46e-05   | 4.46e-05   |   0.0 |  0.00
Modify  | 0.09016    | 0.09016    | 0.09016    |   0.0 |  0.11
Other   |            | 0.01112    |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      213406.0 ave      213406 max      213406 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 213406
Ave neighs/atom = 106.70300
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.878526980475, Press = 6.54041751391815
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -8423.6646   -8423.6646   -8502.0886   -8502.0886    303.50915    303.50915    23712.309    23712.309    1003.8864    1003.8864 
   12000    -8428.789    -8428.789    -8503.039    -8503.039    287.35502    287.35502    23725.517    23725.517   -416.63205   -416.63205 
Loop time of 82.9297 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.042 ns/day, 23.036 hours/ns, 12.058 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    | 82.761     | 82.761     | 82.761     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046245   | 0.046245   | 0.046245   |   0.0 |  0.06
Output  | 6.17e-05   | 6.17e-05   | 6.17e-05   |   0.0 |  0.00
Modify  | 0.11067    | 0.11067    | 0.11067    |   0.0 |  0.13
Other   |            | 0.01123    |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      213440.0 ave      213440 max      213440 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 213440
Ave neighs/atom = 106.72000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.733403983218, Press = 9.48252202956695
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000    -8428.789    -8428.789    -8503.039    -8503.039    287.35502    287.35502    23725.517    23725.517   -416.63205   -416.63205 
   13000   -8424.5776   -8424.5776   -8501.6234   -8501.6234    298.17512    298.17512    23734.868    23734.868   -572.40864   -572.40864 
Loop time of 85.2203 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.014 ns/day, 23.672 hours/ns, 11.734 timesteps/s
80.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 85.067     | 85.067     | 85.067     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.050037   | 0.050037   | 0.050037   |   0.0 |  0.06
Output  | 2.61e-05   | 2.61e-05   | 2.61e-05   |   0.0 |  0.00
Modify  | 0.091611   | 0.091611   | 0.091611   |   0.0 |  0.11
Other   |            | 0.01114    |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      213108.0 ave      213108 max      213108 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 213108
Ave neighs/atom = 106.55400
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.796268970843, Press = 7.72761201219812
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -8424.5776   -8424.5776   -8501.6234   -8501.6234    298.17512    298.17512    23734.868    23734.868   -572.40864   -572.40864 
   14000   -8423.2971   -8423.2971   -8497.9349   -8497.9349    288.85599    288.85599    23758.721    23758.721   -1659.7348   -1659.7348 
Loop time of 83.4131 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.036 ns/day, 23.170 hours/ns, 11.989 timesteps/s
82.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 83.242     | 83.242     | 83.242     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026401   | 0.026401   | 0.026401   |   0.0 |  0.03
Output  | 2.39e-05   | 2.39e-05   | 2.39e-05   |   0.0 |  0.00
Modify  | 0.11377    | 0.11377    | 0.11377    |   0.0 |  0.14
Other   |            | 0.03127    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      213114.0 ave      213114 max      213114 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 213114
Ave neighs/atom = 106.55700
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.813380607277, Press = 6.3514653312812
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -8423.2971   -8423.2971   -8497.9349   -8497.9349    288.85599    288.85599    23758.721    23758.721   -1659.7348   -1659.7348 
   15000   -8426.0602   -8426.0602   -8500.3914   -8500.3914    287.66947    287.66947    23786.071    23786.071   -4072.6908   -4072.6908 
Loop time of 84.6648 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.020 ns/day, 23.518 hours/ns, 11.811 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    | 84.532     | 84.532     | 84.532     |   0.0 | 99.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026456   | 0.026456   | 0.026456   |   0.0 |  0.03
Output  | 2.76e-05   | 2.76e-05   | 2.76e-05   |   0.0 |  0.00
Modify  | 0.094758   | 0.094758   | 0.094758   |   0.0 |  0.11
Other   |            | 0.01134    |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      212700.0 ave      212700 max      212700 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 212700
Ave neighs/atom = 106.35000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.170177096894, Press = 1.55456589600634
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -8426.0602   -8426.0602   -8500.3914   -8500.3914    287.66947    287.66947    23786.071    23786.071   -4072.6908   -4072.6908 
   16000   -8420.4433   -8420.4433   -8498.2729   -8498.2729    301.20872    301.20872    23769.416    23769.416   -2423.4222   -2423.4222 
Loop time of 85.3206 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.013 ns/day, 23.700 hours/ns, 11.721 timesteps/s
81.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 85.168     | 85.168     | 85.168     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.029114   | 0.029114   | 0.029114   |   0.0 |  0.03
Output  | 3.8e-05    | 3.8e-05    | 3.8e-05    |   0.0 |  0.00
Modify  | 0.11231    | 0.11231    | 0.11231    |   0.0 |  0.13
Other   |            | 0.01131    |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      212652.0 ave      212652 max      212652 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 212652
Ave neighs/atom = 106.32600
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.261171680079, Press = -1.22397032804189
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -8420.4433   -8420.4433   -8498.2729   -8498.2729    301.20872    301.20872    23769.416    23769.416   -2423.4222   -2423.4222 
   17000   -8426.4469   -8426.4469   -8503.6522   -8503.6522    298.79267    298.79267     23733.62     23733.62   -935.49958   -935.49958 
Loop time of 84.5794 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.022 ns/day, 23.494 hours/ns, 11.823 timesteps/s
81.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 84.43      | 84.43      | 84.43      |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.02747    | 0.02747    | 0.02747    |   0.0 |  0.03
Output  | 3.2e-05    | 3.2e-05    | 3.2e-05    |   0.0 |  0.00
Modify  | 0.11082    | 0.11082    | 0.11082    |   0.0 |  0.13
Other   |            | 0.01145    |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      212424.0 ave      212424 max      212424 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 212424
Ave neighs/atom = 106.21200
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.423777888841, Press = 0.195486136997838
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -8426.4469   -8426.4469   -8503.6522   -8503.6522    298.79267    298.79267     23733.62     23733.62   -935.49958   -935.49958 
   18000   -8424.7896   -8424.7896   -8501.3937   -8501.3937    296.46546    296.46546    23725.559    23725.559    110.57668    110.57668 
Loop time of 82.3807 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.049 ns/day, 22.884 hours/ns, 12.139 timesteps/s
84.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 82.233     | 82.233     | 82.233     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026333   | 0.026333   | 0.026333   |   0.0 |  0.03
Output  | 3.6e-05    | 3.6e-05    | 3.6e-05    |   0.0 |  0.00
Modify  | 0.11048    | 0.11048    | 0.11048    |   0.0 |  0.13
Other   |            | 0.01108    |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      213322.0 ave      213322 max      213322 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 213322
Ave neighs/atom = 106.66100
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.546988671413, Press = 0.345423202233513
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -8424.7896   -8424.7896   -8501.3937   -8501.3937    296.46546    296.46546    23725.559    23725.559    110.57668    110.57668 
   19000    -8425.409    -8425.409   -8501.5178   -8501.5178    294.54876    294.54876    23710.577    23710.577    952.78721    952.78721 
Loop time of 81.6239 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.059 ns/day, 22.673 hours/ns, 12.251 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    | 81.463     | 81.463     | 81.463     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026407   | 0.026407   | 0.026407   |   0.0 |  0.03
Output  | 3.08e-05   | 3.08e-05   | 3.08e-05   |   0.0 |  0.00
Modify  | 0.12356    | 0.12356    | 0.12356    |   0.0 |  0.15
Other   |            | 0.0113     |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      213372.0 ave      213372 max      213372 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 213372
Ave neighs/atom = 106.68600
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.468671517173, Press = 1.18272961798199
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000    -8425.409    -8425.409   -8501.5178   -8501.5178    294.54876    294.54876    23710.577    23710.577    952.78721    952.78721 
   20000   -8426.0536   -8426.0536   -8502.4154   -8502.4154    295.52823    295.52823    23675.815    23675.815    3427.1477    3427.1477 
Loop time of 86.8063 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.995 ns/day, 24.113 hours/ns, 11.520 timesteps/s
79.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 86.658     | 86.658     | 86.658     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026422   | 0.026422   | 0.026422   |   0.0 |  0.03
Output  | 3.1e-05    | 3.1e-05    | 3.1e-05    |   0.0 |  0.00
Modify  | 0.11081    | 0.11081    | 0.11081    |   0.0 |  0.13
Other   |            | 0.01108    |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      213564.0 ave      213564 max      213564 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 213564
Ave neighs/atom = 106.78200
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.634372751961, Press = 3.3698645259068
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -8426.0536   -8426.0536   -8502.4154   -8502.4154    295.52823    295.52823    23675.815    23675.815    3427.1477    3427.1477 
   21000   -8423.1994   -8423.1994    -8500.837    -8500.837     300.4658     300.4658    23693.309    23693.309    2648.7248    2648.7248 
Loop time of 83.7892 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.031 ns/day, 23.275 hours/ns, 11.935 timesteps/s
82.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 83.622     | 83.622     | 83.622     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026142   | 0.026142   | 0.026142   |   0.0 |  0.03
Output  | 5.49e-05   | 5.49e-05   | 5.49e-05   |   0.0 |  0.00
Modify  | 0.13037    | 0.13037    | 0.13037    |   0.0 |  0.16
Other   |            | 0.01111    |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      213952.0 ave      213952 max      213952 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 213952
Ave neighs/atom = 106.97600
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.585471106009, Press = 5.70376549151553
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -8423.1994   -8423.1994    -8500.837    -8500.837     300.4658     300.4658    23693.309    23693.309    2648.7248    2648.7248 
   22000   -8425.3715   -8425.3715   -8503.7418   -8503.7418    303.30087    303.30087    23724.065    23724.065   -105.54662   -105.54662 
Loop time of 84.8822 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.018 ns/day, 23.578 hours/ns, 11.781 timesteps/s
81.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 84.753     | 84.753     | 84.753     |   0.0 | 99.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.02634    | 0.02634    | 0.02634    |   0.0 |  0.03
Output  | 3.05e-05   | 3.05e-05   | 3.05e-05   |   0.0 |  0.00
Modify  | 0.091558   | 0.091558   | 0.091558   |   0.0 |  0.11
Other   |            | 0.01114    |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      213800.0 ave      213800 max      213800 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 213800
Ave neighs/atom = 106.90000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.591894458473, Press = 4.98648450725805
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -8425.3715   -8425.3715   -8503.7418   -8503.7418    303.30087    303.30087    23724.065    23724.065   -105.54662   -105.54662 
   23000   -8426.4125   -8426.4125   -8499.9412   -8499.9412    284.56368    284.56368    23739.288    23739.288   -687.53765   -687.53765 
Loop time of 86.5644 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.998 ns/day, 24.046 hours/ns, 11.552 timesteps/s
79.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 86.435     | 86.435     | 86.435     |   0.0 | 99.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026188   | 0.026188   | 0.026188   |   0.0 |  0.03
Output  | 3e-05      | 3e-05      | 3e-05      |   0.0 |  0.00
Modify  | 0.092333   | 0.092333   | 0.092333   |   0.0 |  0.11
Other   |            | 0.01111    |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      213442.0 ave      213442 max      213442 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 213442
Ave neighs/atom = 106.72100
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.715904690255, Press = 2.96856401785983
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -8426.4125   -8426.4125   -8499.9412   -8499.9412    284.56368    284.56368    23739.288    23739.288   -687.53765   -687.53765 
   24000   -8427.0432   -8427.0432   -8501.6262   -8501.6262    288.64399    288.64399    23754.998    23754.998   -2117.1642   -2117.1642 
Loop time of 85.5214 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.010 ns/day, 23.756 hours/ns, 11.693 timesteps/s
80.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 85.36      | 85.36      | 85.36      |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026234   | 0.026234   | 0.026234   |   0.0 |  0.03
Output  | 2.94e-05   | 2.94e-05   | 2.94e-05   |   0.0 |  0.00
Modify  | 0.12344    | 0.12344    | 0.12344    |   0.0 |  0.14
Other   |            | 0.01137    |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      213026.0 ave      213026 max      213026 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 213026
Ave neighs/atom = 106.51300
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.778184437401, Press = 1.94411913618014
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -8427.0432   -8427.0432   -8501.6262   -8501.6262    288.64399    288.64399    23754.998    23754.998   -2117.1642   -2117.1642 
   25000   -8429.5248   -8429.5248   -8503.5313   -8503.5313    286.41298    286.41298    23750.197    23750.197   -2177.9975   -2177.9975 
Loop time of 82.7341 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.044 ns/day, 22.982 hours/ns, 12.087 timesteps/s
83.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 82.606     | 82.606     | 82.606     |   0.0 | 99.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025997   | 0.025997   | 0.025997   |   0.0 |  0.03
Output  | 2.53e-05   | 2.53e-05   | 2.53e-05   |   0.0 |  0.00
Modify  | 0.091011   | 0.091011   | 0.091011   |   0.0 |  0.11
Other   |            | 0.01122    |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      212668.0 ave      212668 max      212668 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 212668
Ave neighs/atom = 106.33400
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.751314543865, Press = 0.829791464432202
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -8429.5248   -8429.5248   -8503.5313   -8503.5313    286.41298    286.41298    23750.197    23750.197   -2177.9975   -2177.9975 
   26000   -8424.6425   -8424.6425   -8502.7975   -8502.7975    302.46764    302.46764     23744.48     23744.48   -1335.6289   -1335.6289 
Loop time of 85.0335 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.016 ns/day, 23.620 hours/ns, 11.760 timesteps/s
81.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 84.865     | 84.865     | 84.865     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046404   | 0.046404   | 0.046404   |   0.0 |  0.05
Output  | 2.86e-05   | 2.86e-05   | 2.86e-05   |   0.0 |  0.00
Modify  | 0.11085    | 0.11085    | 0.11085    |   0.0 |  0.13
Other   |            | 0.01134    |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      213034.0 ave      213034 max      213034 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 213034
Ave neighs/atom = 106.51700
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.650973131049, Press = -0.622472567377038
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -8424.6425   -8424.6425   -8502.7975   -8502.7975    302.46764    302.46764     23744.48     23744.48   -1335.6289   -1335.6289 
   27000   -8427.6433   -8427.6433   -8503.4693   -8503.4693     293.4544     293.4544    23720.864    23720.864    132.05887    132.05887 
Loop time of 84.1256 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.027 ns/day, 23.368 hours/ns, 11.887 timesteps/s
82.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 83.975     | 83.975     | 83.975     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046146   | 0.046146   | 0.046146   |   0.0 |  0.05
Output  | 3.07e-05   | 3.07e-05   | 3.07e-05   |   0.0 |  0.00
Modify  | 0.090432   | 0.090432   | 0.090432   |   0.0 |  0.11
Other   |            | 0.01411    |            |       |  0.02

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      213032.0 ave      213032 max      213032 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 213032
Ave neighs/atom = 106.51600
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.495858224444, Press = -0.928748126211331
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -8427.6433   -8427.6433   -8503.4693   -8503.4693     293.4544     293.4544    23720.864    23720.864    132.05887    132.05887 
   28000   -8426.0865   -8426.0865   -8502.7096   -8502.7096    296.53919    296.53919     23674.88     23674.88    3414.7172    3414.7172 
Loop time of 81.5174 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.060 ns/day, 22.644 hours/ns, 12.267 timesteps/s
84.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 81.361     | 81.361     | 81.361     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.054352   | 0.054352   | 0.054352   |   0.0 |  0.07
Output  | 3.12e-05   | 3.12e-05   | 3.12e-05   |   0.0 |  0.00
Modify  | 0.09083    | 0.09083    | 0.09083    |   0.0 |  0.11
Other   |            | 0.01113    |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      213824.0 ave      213824 max      213824 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 213824
Ave neighs/atom = 106.91200
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.426067233147, Press = -3.3276212064469
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -8426.0865   -8426.0865   -8502.7096   -8502.7096    296.53919    296.53919     23674.88     23674.88    3414.7172    3414.7172 
   29000   -8424.8702   -8424.8702   -8501.7005   -8501.7005    297.34139    297.34139    23688.518    23688.518    2801.8281    2801.8281 
Loop time of 83.9836 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.029 ns/day, 23.329 hours/ns, 11.907 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    | 83.838     | 83.838     | 83.838     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.027973   | 0.027973   | 0.027973   |   0.0 |  0.03
Output  | 3.08e-05   | 3.08e-05   | 3.08e-05   |   0.0 |  0.00
Modify  | 0.10643    | 0.10643    | 0.10643    |   0.0 |  0.13
Other   |            | 0.01133    |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      213794.0 ave      213794 max      213794 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 213794
Ave neighs/atom = 106.89700
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.314951265561, Press = 0.920272848588282
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -8424.8702   -8424.8702   -8501.7005   -8501.7005    297.34139    297.34139    23688.518    23688.518    2801.8281    2801.8281 
   30000   -8427.6162   -8427.6162    -8502.578    -8502.578    290.10994    290.10994    23696.415    23696.415     1934.728     1934.728 
Loop time of 86.8053 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.995 ns/day, 24.113 hours/ns, 11.520 timesteps/s
80.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 86.657     | 86.657     | 86.657     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026015   | 0.026015   | 0.026015   |   0.0 |  0.03
Output  | 3.1e-05    | 3.1e-05    | 3.1e-05    |   0.0 |  0.00
Modify  | 0.11097    | 0.11097    | 0.11097    |   0.0 |  0.13
Other   |            | 0.01122    |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      213862.0 ave      213862 max      213862 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 213862
Ave neighs/atom = 106.93100
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.313685728379, Press = 1.91048542369707
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -8427.6162   -8427.6162    -8502.578    -8502.578    290.10994    290.10994    23696.415    23696.415     1934.728     1934.728 
   31000   -8423.9994   -8423.9994   -8500.5957   -8500.5957    296.43542    296.43542    23716.625    23716.625    776.43117    776.43117 
Loop time of 84.7971 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.019 ns/day, 23.555 hours/ns, 11.793 timesteps/s
81.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 84.668     | 84.668     | 84.668     |   0.0 | 99.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026421   | 0.026421   | 0.026421   |   0.0 |  0.03
Output  | 5.01e-05   | 5.01e-05   | 5.01e-05   |   0.0 |  0.00
Modify  | 0.091757   | 0.091757   | 0.091757   |   0.0 |  0.11
Other   |            | 0.01116    |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      213812.0 ave      213812 max      213812 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 213812
Ave neighs/atom = 106.90600
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.258126796219, Press = 2.4378357637892
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -8423.9994   -8423.9994   -8500.5957   -8500.5957    296.43542    296.43542    23716.625    23716.625    776.43117    776.43117 
   32000   -8424.4318   -8424.4318   -8498.7639   -8498.7639    287.67276    287.67276     23737.64     23737.64   -454.59038   -454.59038 
Loop time of 82.901 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.042 ns/day, 23.028 hours/ns, 12.063 timesteps/s
83.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 82.748     | 82.748     | 82.748     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026365   | 0.026365   | 0.026365   |   0.0 |  0.03
Output  | 2.78e-05   | 2.78e-05   | 2.78e-05   |   0.0 |  0.00
Modify  | 0.11484    | 0.11484    | 0.11484    |   0.0 |  0.14
Other   |            | 0.01181    |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      213280.0 ave      213280 max      213280 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 213280
Ave neighs/atom = 106.64000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.19072231628, Press = 3.92063743161149
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -8424.4318   -8424.4318   -8498.7639   -8498.7639    287.67276    287.67276     23737.64     23737.64   -454.59038   -454.59038 
   33000    -8428.269    -8428.269   -8502.5151   -8502.5151    287.33978    287.33978    23765.625    23765.625   -2991.9389   -2991.9389 
Loop time of 85.2351 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.014 ns/day, 23.676 hours/ns, 11.732 timesteps/s
81.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 85.086     | 85.086     | 85.086     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026356   | 0.026356   | 0.026356   |   0.0 |  0.03
Output  | 2.88e-05   | 2.88e-05   | 2.88e-05   |   0.0 |  0.00
Modify  | 0.11191    | 0.11191    | 0.11191    |   0.0 |  0.13
Other   |            | 0.01116    |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      212734.0 ave      212734 max      212734 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 212734
Ave neighs/atom = 106.36700
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.126856327547, Press = 3.63392186572199
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000    -8428.269    -8428.269   -8502.5151   -8502.5151    287.33978    287.33978    23765.625    23765.625   -2991.9389   -2991.9389 
   34000   -8426.4791   -8426.4791    -8503.893    -8503.893    299.59986    299.59986    23748.215    23748.215   -1972.2793   -1972.2793 
Loop time of 83.1626 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.039 ns/day, 23.101 hours/ns, 12.025 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    | 83.014     | 83.014     | 83.014     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026217   | 0.026217   | 0.026217   |   0.0 |  0.03
Output  | 3.01e-05   | 3.01e-05   | 3.01e-05   |   0.0 |  0.00
Modify  | 0.11083    | 0.11083    | 0.11083    |   0.0 |  0.13
Other   |            | 0.01118    |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      212854.0 ave      212854 max      212854 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 212854
Ave neighs/atom = 106.42700
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.127390220599, Press = 1.43208491096106
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   34000   -8426.4791   -8426.4791    -8503.893    -8503.893    299.59986    299.59986    23748.215    23748.215   -1972.2793   -1972.2793 
   35000   -8427.3146   -8427.3146   -8502.8539   -8502.8539     292.3451     292.3451    23735.404    23735.404   -813.71434   -813.71434 
Loop time of 81.804 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.056 ns/day, 22.723 hours/ns, 12.224 timesteps/s
84.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 81.631     | 81.631     | 81.631     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026078   | 0.026078   | 0.026078   |   0.0 |  0.03
Output  | 3.06e-05   | 3.06e-05   | 3.06e-05   |   0.0 |  0.00
Modify  | 0.11523    | 0.11523    | 0.11523    |   0.0 |  0.14
Other   |            | 0.03121    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      213438.0 ave      213438 max      213438 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 213438
Ave neighs/atom = 106.71900
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.119829438061, Press = 0.546983551900077
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   35000   -8427.3146   -8427.3146   -8502.8539   -8502.8539     292.3451     292.3451    23735.404    23735.404   -813.71434   -813.71434 
   36000   -8421.7781   -8421.7781   -8499.6836   -8499.6836    301.50259    301.50259    23725.711    23725.711    359.95434    359.95434 
Loop time of 91.0083 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.949 ns/day, 25.280 hours/ns, 10.988 timesteps/s
75.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 90.773     | 90.773     | 90.773     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046182   | 0.046182   | 0.046182   |   0.0 |  0.05
Output  | 3.11e-05   | 3.11e-05   | 3.11e-05   |   0.0 |  0.00
Modify  | 0.13792    | 0.13792    | 0.13792    |   0.0 |  0.15
Other   |            | 0.05126    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      213688.0 ave      213688 max      213688 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 213688
Ave neighs/atom = 106.84400
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T293.15.out"  else  "print 'not_converged'  file output/vol_T293.15.out"
print '${V}'  file output/vol_T293.15.out
23725.7660768506

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0