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

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

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

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

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 2.851000159978866*${_u_distance}
variable latticeconst_converted equal 2.851000159978866*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  2.85100015997887
Lattice spacing in x,y,z = 2.851 2.851 2.851
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (28.51 28.51 28.51)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  create_atoms CPU = 0.000308037 secs

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

# specify which KIM Model to use
pair_style meam/c
pair_coeff * * ./SM_042630680993_000-files/b'library.Fe.meam' Fe ./SM_042630680993_000-files/b'Fe.meam' Fe
mass          1 ${mass_converted}
mass          1 55.845

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 23173.5049520215    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23173.5049520215/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23173.5049520215/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 23173.5049520215/(1*1*${_u_distance})
variable      V0_metal equal 23173.5049520215/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 23173.5049520215*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 23173.5049520215 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
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  2 neighbor lists, perpetual/occasional/extra = 2 0 0
  (1) pair meam/c, perpetual
      attributes: full, newton on
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
  (2) pair meam/c, perpetual, half/full from (1)
      attributes: half, newton on
      pair build: halffull/newton
      stencil: none
      bin: none
Per MPI rank memory allocation (min/avg/max) = 11.38 | 11.38 | 11.38 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0    -8504.252    -8504.252   -8579.9993   -8579.9993       293.15       293.15    23173.505    23173.505     3491.362     3491.362 
    1000   -8425.5122   -8425.5122   -8500.2806   -8500.2806    289.36157    289.36157     23336.61     23336.61    2834.7219    2834.7219 
Loop time of 119.301 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.724 ns/day, 33.139 hours/ns, 8.382 timesteps/s
25.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 118.72     | 118.72     | 118.72     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12743    | 0.12743    | 0.12743    |   0.0 |  0.11
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 0.40899    | 0.40899    | 0.40899    |   0.0 |  0.34
Other   |            | 0.0423     |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    64000 ave 64000 max 64000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  128000 ave 128000 max 128000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128000
Ave neighs/atom = 64
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) = 11.39 | 11.39 | 11.39 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -8425.5122   -8425.5122   -8500.2806   -8500.2806    289.36157    289.36157     23336.61     23336.61    2834.7219    2834.7219 
    2000   -8425.0801   -8425.0801   -8498.7904   -8498.7904    285.26645    285.26645     23362.15     23362.15     1213.501     1213.501 
Loop time of 118.788 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.727 ns/day, 32.997 hours/ns, 8.418 timesteps/s
25.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 118.06     | 118.06     | 118.06     |   0.0 | 99.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14678    | 0.14678    | 0.14678    |   0.0 |  0.12
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.53664    | 0.53664    | 0.53664    |   0.0 |  0.45
Other   |            | 0.04205    |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    64203 ave 64203 max 64203 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  128406 ave 128406 max 128406 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128406
Ave neighs/atom = 64.203
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) = 11.39 | 11.39 | 11.39 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -8425.0801   -8425.0801   -8498.7904   -8498.7904    285.26645    285.26645     23362.15     23362.15     1213.501     1213.501 
    3000   -8426.5582   -8426.5582   -8505.5494   -8505.5494    305.70407    305.70407    23349.096    23349.096    1485.7539    1485.7539 
Loop time of 115.972 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.745 ns/day, 32.215 hours/ns, 8.623 timesteps/s
25.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 115.52     | 115.52     | 115.52     |   0.0 | 99.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058403   | 0.058403   | 0.058403   |   0.0 |  0.05
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.35627    | 0.35627    | 0.35627    |   0.0 |  0.31
Other   |            | 0.0423     |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    64155 ave 64155 max 64155 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  128310 ave 128310 max 128310 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128310
Ave neighs/atom = 64.155
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) = 11.39 | 11.39 | 11.39 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -8426.5582   -8426.5582   -8505.5494   -8505.5494    305.70407    305.70407    23349.096    23349.096    1485.7539    1485.7539 
    4000   -8424.6101   -8424.6101    -8499.102    -8499.102    288.29144    288.29144     23353.55     23353.55    1943.5247    1943.5247 
Loop time of 115.795 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.746 ns/day, 32.165 hours/ns, 8.636 timesteps/s
25.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 115.07     | 115.07     | 115.07     |   0.0 | 99.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17667    | 0.17667    | 0.17667    |   0.0 |  0.15
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.50682    | 0.50682    | 0.50682    |   0.0 |  0.44
Other   |            | 0.04206    |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    64118 ave 64118 max 64118 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  128236 ave 128236 max 128236 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128236
Ave neighs/atom = 64.118
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) = 11.39 | 11.39 | 11.39 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -8424.6101   -8424.6101    -8499.102    -8499.102    288.29144    288.29144     23353.55     23353.55    1943.5247    1943.5247 
    5000   -8427.0803   -8427.0803   -8503.5132   -8503.5132    295.80333    295.80333    23359.497    23359.497      983.891      983.891 
Loop time of 116.733 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.740 ns/day, 32.426 hours/ns, 8.567 timesteps/s
25.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 116.27     | 116.27     | 116.27     |   0.0 | 99.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11648    | 0.11648    | 0.11648    |   0.0 |  0.10
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.27716    | 0.27716    | 0.27716    |   0.0 |  0.24
Other   |            | 0.07207    |            |       |  0.06

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    64194 ave 64194 max 64194 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  128388 ave 128388 max 128388 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128388
Ave neighs/atom = 64.194
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 = 288.593512641059, Press = -1161.73127275111
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -8427.0803   -8427.0803   -8503.5132   -8503.5132    295.80333    295.80333    23359.497    23359.497      983.891      983.891 
    6000   -8425.1302   -8425.1302   -8498.3631   -8498.3631    283.41867    283.41867    23376.547    23376.547    446.94889    446.94889 
Loop time of 114.928 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.752 ns/day, 31.924 hours/ns, 8.701 timesteps/s
25.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 114.46     | 114.46     | 114.46     |   0.0 | 99.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11625    | 0.11625    | 0.11625    |   0.0 |  0.10
Output  | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 |   0.0 |  0.00
Modify  | 0.31365    | 0.31365    | 0.31365    |   0.0 |  0.27
Other   |            | 0.04171    |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    64151 ave 64151 max 64151 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  128302 ave 128302 max 128302 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128302
Ave neighs/atom = 64.151
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 = 292.079641535986, Press = -112.857712702011
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -8425.1302   -8425.1302   -8498.3631   -8498.3631    283.41867    283.41867    23376.547    23376.547    446.94889    446.94889 
    7000   -8429.3726   -8429.3726   -8500.5895   -8500.5895    275.61678    275.61678    23372.043    23372.043    327.15639    327.15639 
Loop time of 115.37 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.749 ns/day, 32.047 hours/ns, 8.668 timesteps/s
25.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 114.75     | 114.75     | 114.75     |   0.0 | 99.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.056486   | 0.056486   | 0.056486   |   0.0 |  0.05
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.52002    | 0.52002    | 0.52002    |   0.0 |  0.45
Other   |            | 0.04176    |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    64173 ave 64173 max 64173 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  128346 ave 128346 max 128346 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128346
Ave neighs/atom = 64.173
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 = 291.465574418092, Press = -66.6185430672723
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -8429.3726   -8429.3726   -8500.5895   -8500.5895    275.61678    275.61678    23372.043    23372.043    327.15639    327.15639 
    8000   -8425.8947   -8425.8947   -8501.1452   -8501.1452    291.22697    291.22697     23396.27     23396.27   -1275.1267   -1275.1267 
Loop time of 110.099 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.785 ns/day, 30.583 hours/ns, 9.083 timesteps/s
26.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 109.71     | 109.71     | 109.71     |   0.0 | 99.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14171    | 0.14171    | 0.14171    |   0.0 |  0.13
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.23431    | 0.23431    | 0.23431    |   0.0 |  0.21
Other   |            | 0.01172    |            |       |  0.01

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    64132 ave 64132 max 64132 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  128264 ave 128264 max 128264 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128264
Ave neighs/atom = 64.132
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 = 292.055412995156, Press = -58.0055195105243
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -8425.8947   -8425.8947   -8501.1452   -8501.1452    291.22697    291.22697     23396.27     23396.27   -1275.1267   -1275.1267 
    9000   -8422.8854   -8422.8854   -8499.0134   -8499.0134    294.62345    294.62345    23405.674    23405.674   -1497.5923   -1497.5923 
Loop time of 106.805 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.809 ns/day, 29.668 hours/ns, 9.363 timesteps/s
26.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 106.27     | 106.27     | 106.27     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078053   | 0.078053   | 0.078053   |   0.0 |  0.07
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.42454    | 0.42454    | 0.42454    |   0.0 |  0.40
Other   |            | 0.03184    |            |       |  0.03

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    64116 ave 64116 max 64116 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  128232 ave 128232 max 128232 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128232
Ave neighs/atom = 64.116
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 = 292.641311191631, Press = -23.3988736385286
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -8422.8854   -8422.8854   -8499.0134   -8499.0134    294.62345    294.62345    23405.674    23405.674   -1497.5923   -1497.5923 
   10000   -8425.3648   -8425.3648   -8504.2641   -8504.2641    305.34831    305.34831    23401.933    23401.933   -1854.2343   -1854.2343 
Loop time of 107.112 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.807 ns/day, 29.753 hours/ns, 9.336 timesteps/s
26.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 106.62     | 106.62     | 106.62     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1462     | 0.1462     | 0.1462     |   0.0 |  0.14
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.27058    | 0.27058    | 0.27058    |   0.0 |  0.25
Other   |            | 0.07188    |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    64138 ave 64138 max 64138 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  128276 ave 128276 max 128276 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128276
Ave neighs/atom = 64.138
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 = 293.269398642746, Press = -15.0549704316122
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -8425.3648   -8425.3648   -8504.2641   -8504.2641    305.34831    305.34831    23401.933    23401.933   -1854.2343   -1854.2343 
   11000   -8425.1554   -8425.1554   -8502.0686   -8502.0686    297.66194    297.66194    23397.693    23397.693   -1305.2606   -1305.2606 
Loop time of 107.452 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.804 ns/day, 29.848 hours/ns, 9.307 timesteps/s
26.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 107.14     | 107.14     | 107.14     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.02639    | 0.02639    | 0.02639    |   0.0 |  0.02
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.25806    | 0.25806    | 0.25806    |   0.0 |  0.24
Other   |            | 0.03174    |            |       |  0.03

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    64115 ave 64115 max 64115 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  128230 ave 128230 max 128230 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128230
Ave neighs/atom = 64.115
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 = 293.176432288694, Press = -11.3855400758768
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -8425.1554   -8425.1554   -8502.0686   -8502.0686    297.66194    297.66194    23397.693    23397.693   -1305.2606   -1305.2606 
   12000   -8431.2323   -8431.2323   -8504.4044   -8504.4044    283.18347    283.18347    23396.027    23396.027   -1855.0952   -1855.0952 
Loop time of 102.045 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.847 ns/day, 28.346 hours/ns, 9.800 timesteps/s
28.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 101.48     | 101.48     | 101.48     |   0.0 | 99.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16635    | 0.16635    | 0.16635    |   0.0 |  0.16
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.39054    | 0.39054    | 0.39054    |   0.0 |  0.38
Other   |            | 0.01169    |            |       |  0.01

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    64122 ave 64122 max 64122 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  128244 ave 128244 max 128244 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128244
Ave neighs/atom = 64.122
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 = 293.12275874121, Press = -8.02164288033344
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -8431.2323   -8431.2323   -8504.4044   -8504.4044    283.18347    283.18347    23396.027    23396.027   -1855.0952   -1855.0952 
   13000   -8425.8308   -8425.8308   -8501.4374   -8501.4374    292.60536    292.60536    23422.197    23422.197   -3114.7698   -3114.7698 
Loop time of 98.06 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.881 ns/day, 27.239 hours/ns, 10.198 timesteps/s
29.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 97.548     | 97.548     | 97.548     |   0.0 | 99.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.096195   | 0.096195   | 0.096195   |   0.0 |  0.10
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.35419    | 0.35419    | 0.35419    |   0.0 |  0.36
Other   |            | 0.06183    |            |       |  0.06

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    64111 ave 64111 max 64111 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  128222 ave 128222 max 128222 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128222
Ave neighs/atom = 64.111
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 = 292.719698578823, Press = -2.88442084219206
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -8425.8308   -8425.8308   -8501.4374   -8501.4374    292.60536    292.60536    23422.197    23422.197   -3114.7698   -3114.7698 
   14000   -8425.5742   -8425.5742   -8502.3575   -8502.3575    297.15942    297.15942    23438.649    23438.649    -4367.846    -4367.846 
Loop time of 97.7047 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.884 ns/day, 27.140 hours/ns, 10.235 timesteps/s
29.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 97.327     | 97.327     | 97.327     |   0.0 | 99.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.066316   | 0.066316   | 0.066316   |   0.0 |  0.07
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.29975    | 0.29975    | 0.29975    |   0.0 |  0.31
Other   |            | 0.01191    |            |       |  0.01

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4117 ave 4117 max 4117 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    64122 ave 64122 max 64122 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  128244 ave 128244 max 128244 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128244
Ave neighs/atom = 64.122
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 = 292.803074870244, Press = 7.3742306051355
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -8425.5742   -8425.5742   -8502.3575   -8502.3575    297.15942    297.15942    23438.649    23438.649    -4367.846    -4367.846 
   15000   -8423.2784   -8423.2784   -8501.5138   -8501.5138     302.7792     302.7792    23390.874    23390.874   -826.23874   -826.23874 
Loop time of 91.8684 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.940 ns/day, 25.519 hours/ns, 10.885 timesteps/s
31.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 91.426     | 91.426     | 91.426     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13145    | 0.13145    | 0.13145    |   0.0 |  0.14
Output  | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 |   0.0 |  0.00
Modify  | 0.22936    | 0.22936    | 0.22936    |   0.0 |  0.25
Other   |            | 0.08185    |            |       |  0.09

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    64113 ave 64113 max 64113 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  128226 ave 128226 max 128226 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128226
Ave neighs/atom = 64.113
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 = 292.927089549056, Press = 0.0776010659674194
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -8423.2784   -8423.2784   -8501.5138   -8501.5138     302.7792     302.7792    23390.874    23390.874   -826.23874   -826.23874 
   16000   -8427.0793   -8427.0793   -8502.4275   -8502.4275    291.60519    291.60519    23382.264    23382.264   -474.87546   -474.87546 
Loop time of 82.443 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.048 ns/day, 22.901 hours/ns, 12.130 timesteps/s
34.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 82.135     | 82.135     | 82.135     |   0.0 | 99.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.085989   | 0.085989   | 0.085989   |   0.0 |  0.10
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.18979    | 0.18979    | 0.18979    |   0.0 |  0.23
Other   |            | 0.03171    |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    64160 ave 64160 max 64160 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  128320 ave 128320 max 128320 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128320
Ave neighs/atom = 64.16
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 = 292.88970133154, Press = -0.399406175942507
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -8427.0793   -8427.0793   -8502.4275   -8502.4275    291.60519    291.60519    23382.264    23382.264   -474.87546   -474.87546 
   17000   -8423.8065   -8423.8065   -8500.0292   -8500.0292    294.98947    294.98947    23378.862    23378.862    111.84437    111.84437 
Loop time of 83.3171 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.037 ns/day, 23.144 hours/ns, 12.002 timesteps/s
34.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 82.829     | 82.829     | 82.829     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.086374   | 0.086374   | 0.086374   |   0.0 |  0.10
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.3899     | 0.3899     | 0.3899     |   0.0 |  0.47
Other   |            | 0.01191    |            |       |  0.01

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    64148 ave 64148 max 64148 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  128296 ave 128296 max 128296 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128296
Ave neighs/atom = 64.148
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 = 292.919439473163, Press = -0.712949336987169
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -8423.8065   -8423.8065   -8500.0292   -8500.0292    294.98947    294.98947    23378.862    23378.862    111.84437    111.84437 
   18000   -8428.3955   -8428.3955   -8503.8549   -8503.8549    292.03571    292.03571    23358.391    23358.391    929.07017    929.07017 
Loop time of 77.7987 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.111 ns/day, 21.611 hours/ns, 12.854 timesteps/s
36.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 77.531     | 77.531     | 77.531     |   0.0 | 99.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.086189   | 0.086189   | 0.086189   |   0.0 |  0.11
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.12959    | 0.12959    | 0.12959    |   0.0 |  0.17
Other   |            | 0.05172    |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    64151 ave 64151 max 64151 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  128302 ave 128302 max 128302 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128302
Ave neighs/atom = 64.151
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 = 292.840754387378, Press = -0.259059162088165
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -8428.3955   -8428.3955   -8503.8549   -8503.8549    292.03571    292.03571    23358.391    23358.391    929.07017    929.07017 
   19000   -8423.6285   -8423.6285   -8500.6901   -8500.6901     298.2362     298.2362    23335.967    23335.967    3047.1122    3047.1122 
Loop time of 77.9136 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.109 ns/day, 21.643 hours/ns, 12.835 timesteps/s
36.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 77.506     | 77.506     | 77.506     |   0.0 | 99.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10611    | 0.10611    | 0.10611    |   0.0 |  0.14
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.26965    | 0.26965    | 0.26965    |   0.0 |  0.35
Other   |            | 0.03172    |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    64177 ave 64177 max 64177 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  128354 ave 128354 max 128354 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128354
Ave neighs/atom = 64.177
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 = 292.800158203599, Press = 2.01968714123519
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -8423.6285   -8423.6285   -8500.6901   -8500.6901     298.2362     298.2362    23335.967    23335.967    3047.1122    3047.1122 
   20000   -8424.4477   -8424.4477   -8500.7816   -8500.7816    295.42012    295.42012    23334.118    23334.118    3184.9501    3184.9501 
Loop time of 73.149 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.181 ns/day, 20.319 hours/ns, 13.671 timesteps/s
39.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 72.762     | 72.762     | 72.762     |   0.0 | 99.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.065991   | 0.065991   | 0.065991   |   0.0 |  0.09
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.28963    | 0.28963    | 0.28963    |   0.0 |  0.40
Other   |            | 0.03176    |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    64173 ave 64173 max 64173 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  128346 ave 128346 max 128346 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128346
Ave neighs/atom = 64.173
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 = 292.841301758346, Press = -0.328266865089222
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -8424.4477   -8424.4477   -8500.7816   -8500.7816    295.42012    295.42012    23334.118    23334.118    3184.9501    3184.9501 
   21000   -8424.0687   -8424.0687   -8499.7504   -8499.7504    292.89616    292.89616    23359.316    23359.316    1507.6319    1507.6319 
Loop time of 75.106 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.150 ns/day, 20.863 hours/ns, 13.315 timesteps/s
37.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 74.859     | 74.859     | 74.859     |   0.0 | 99.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04574    | 0.04574    | 0.04574    |   0.0 |  0.06
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.16945    | 0.16945    | 0.16945    |   0.0 |  0.23
Other   |            | 0.03152    |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4117 ave 4117 max 4117 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    64187 ave 64187 max 64187 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  128374 ave 128374 max 128374 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128374
Ave neighs/atom = 64.187
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 = 292.988738832945, Press = -2.24750372867448
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -8424.0687   -8424.0687   -8499.7504   -8499.7504    292.89616    292.89616    23359.316    23359.316    1507.6319    1507.6319 
   22000   -8428.9619   -8428.9619   -8503.3047   -8503.3047    287.71401    287.71401    23350.933    23350.933    1419.4597    1419.4597 
Loop time of 71.2942 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.212 ns/day, 19.804 hours/ns, 14.026 timesteps/s
40.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 71.043     | 71.043     | 71.043     |   0.0 | 99.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.076357   | 0.076357   | 0.076357   |   0.0 |  0.11
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.16355    | 0.16355    | 0.16355    |   0.0 |  0.23
Other   |            | 0.01165    |            |       |  0.02

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    64162 ave 64162 max 64162 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  128324 ave 128324 max 128324 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128324
Ave neighs/atom = 64.162
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 = 292.920274846318, Press = -3.15020591401225
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -8428.9619   -8428.9619   -8503.3047   -8503.3047    287.71401    287.71401    23350.933    23350.933    1419.4597    1419.4597 
   23000    -8424.972    -8424.972   -8501.6658   -8501.6658    296.81281    296.81281    23352.365    23352.365      1714.38      1714.38 
Loop time of 72.3197 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.195 ns/day, 20.089 hours/ns, 13.827 timesteps/s
39.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 71.842     | 71.842     | 71.842     |   0.0 | 99.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10614    | 0.10614    | 0.10614    |   0.0 |  0.15
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.3402     | 0.3402     | 0.3402     |   0.0 |  0.47
Other   |            | 0.03147    |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    64141 ave 64141 max 64141 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  128282 ave 128282 max 128282 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128282
Ave neighs/atom = 64.141
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 = 292.869528729592, Press = -4.24557326477606
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000    -8424.972    -8424.972   -8501.6658   -8501.6658    296.81281    296.81281    23352.365    23352.365      1714.38      1714.38 
   24000   -8428.8563   -8428.8563   -8502.6661   -8502.6661    285.65181    285.65181    23347.015    23347.015    1797.2266    1797.2266 
Loop time of 70.718 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.222 ns/day, 19.644 hours/ns, 14.141 timesteps/s
40.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 70.462     | 70.462     | 70.462     |   0.0 | 99.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.065623   | 0.065623   | 0.065623   |   0.0 |  0.09
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.1787     | 0.1787     | 0.1787     |   0.0 |  0.25
Other   |            | 0.01172    |            |       |  0.02

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    64158 ave 64158 max 64158 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  128316 ave 128316 max 128316 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128316
Ave neighs/atom = 64.158
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 = 292.729855006156, Press = -5.06386269747886
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -8428.8563   -8428.8563   -8502.6661   -8502.6661    285.65181    285.65181    23347.015    23347.015    1797.2266    1797.2266 
   25000   -8426.2513   -8426.2513   -8500.5965   -8500.5965    287.72329    287.72329    23348.008    23348.008    2166.0433    2166.0433 
Loop time of 71.8515 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.202 ns/day, 19.959 hours/ns, 13.918 timesteps/s
39.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 71.494     | 71.494     | 71.494     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.06607    | 0.06607    | 0.06607    |   0.0 |  0.09
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.27974    | 0.27974    | 0.27974    |   0.0 |  0.39
Other   |            | 0.01164    |            |       |  0.02

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    64165 ave 64165 max 64165 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  128330 ave 128330 max 128330 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128330
Ave neighs/atom = 64.165
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 = 292.735558032827, Press = -8.27814458045887
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -8426.2513   -8426.2513   -8500.5965   -8500.5965    287.72329    287.72329    23348.008    23348.008    2166.0433    2166.0433 
   26000   -8424.3699   -8424.3699   -8501.3968   -8501.3968    298.10181    298.10181    23377.165    23377.165    72.646787    72.646787 
Loop time of 71.1495 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.214 ns/day, 19.764 hours/ns, 14.055 timesteps/s
40.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 70.711     | 70.711     | 70.711     |   0.0 | 99.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.066164   | 0.066164   | 0.066164   |   0.0 |  0.09
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.32032    | 0.32032    | 0.32032    |   0.0 |  0.45
Other   |            | 0.05172    |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    64159 ave 64159 max 64159 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  128318 ave 128318 max 128318 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128318
Ave neighs/atom = 64.159
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 = 292.768204171856, Press = -5.12894863125096
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -8424.3699   -8424.3699   -8501.3968   -8501.3968    298.10181    298.10181    23377.165    23377.165    72.646787    72.646787 
   27000   -8426.6434   -8426.6434   -8503.2842   -8503.2842    296.60759    296.60759    23383.005    23383.005   -737.67997   -737.67997 
Loop time of 72.2964 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.195 ns/day, 20.082 hours/ns, 13.832 timesteps/s
39.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 72.069     | 72.069     | 72.069     |   0.0 | 99.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.065906   | 0.065906   | 0.065906   |   0.0 |  0.09
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.14964    | 0.14964    | 0.14964    |   0.0 |  0.21
Other   |            | 0.0116     |            |       |  0.02

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    64135 ave 64135 max 64135 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  128270 ave 128270 max 128270 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128270
Ave neighs/atom = 64.135
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 = 292.934261274821, Press = -3.88454806660972
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -8426.6434   -8426.6434   -8503.2842   -8503.2842    296.60759    296.60759    23383.005    23383.005   -737.67997   -737.67997 
   28000   -8423.0045   -8423.0045   -8500.6808   -8500.6808    300.61526    300.61526    23396.205    23396.205    -1071.895    -1071.895 
Loop time of 66.8218 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.293 ns/day, 18.562 hours/ns, 14.965 timesteps/s
42.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 66.615     | 66.615     | 66.615     |   0.0 | 99.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026407   | 0.026407   | 0.026407   |   0.0 |  0.04
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.1691     | 0.1691     | 0.1691     |   0.0 |  0.25
Other   |            | 0.01177    |            |       |  0.02

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    64148 ave 64148 max 64148 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  128296 ave 128296 max 128296 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128296
Ave neighs/atom = 64.148
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 = 292.979232856986, Press = -3.31317763845196
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -8423.0045   -8423.0045   -8500.6808   -8500.6808    300.61526    300.61526    23396.205    23396.205    -1071.895    -1071.895 
   29000   -8425.9207   -8425.9207   -8503.2313   -8503.2313    299.20004    299.20004    23407.344    23407.344   -2377.2466   -2377.2466 
Loop time of 64.2733 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.344 ns/day, 17.854 hours/ns, 15.559 timesteps/s
44.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 63.917     | 63.917     | 63.917     |   0.0 | 99.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025684   | 0.025684   | 0.025684   |   0.0 |  0.04
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.27927    | 0.27927    | 0.27927    |   0.0 |  0.43
Other   |            | 0.05172    |            |       |  0.08

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    64151 ave 64151 max 64151 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  128302 ave 128302 max 128302 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128302
Ave neighs/atom = 64.151
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 = 292.990496177121, Press = -3.40324067917113
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -8425.9207   -8425.9207   -8503.2313   -8503.2313    299.20004    299.20004    23407.344    23407.344   -2377.2466   -2377.2466 
   30000   -8425.5334   -8425.5334   -8500.6958   -8500.6958    290.88635    290.88635    23435.046    23435.046     -3897.73     -3897.73 
Loop time of 63.3332 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.364 ns/day, 17.593 hours/ns, 15.790 timesteps/s
44.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 62.975     | 62.975     | 62.975     |   0.0 | 99.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.075874   | 0.075874   | 0.075874   |   0.0 |  0.12
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.25061    | 0.25061    | 0.25061    |   0.0 |  0.40
Other   |            | 0.03207    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    64127 ave 64127 max 64127 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  128254 ave 128254 max 128254 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128254
Ave neighs/atom = 64.127
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 = 293.040306207837, Press = -2.4161320560962
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -8425.5334   -8425.5334   -8500.6958   -8500.6958    290.88635    290.88635    23435.046    23435.046     -3897.73     -3897.73 
   31000   -8426.3773   -8426.3773   -8500.8476   -8500.8476    288.20748    288.20748    23416.846    23416.846    -2658.215    -2658.215 
Loop time of 60.8366 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.420 ns/day, 16.899 hours/ns, 16.437 timesteps/s
46.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 60.555     | 60.555     | 60.555     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025533   | 0.025533   | 0.025533   |   0.0 |  0.04
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.20452    | 0.20452    | 0.20452    |   0.0 |  0.34
Other   |            | 0.05171    |            |       |  0.09

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    64140 ave 64140 max 64140 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  128280 ave 128280 max 128280 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128280
Ave neighs/atom = 64.14
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 = 293.138676636609, Press = -1.0694879774377
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -8426.3773   -8426.3773   -8500.8476   -8500.8476    288.20748    288.20748    23416.846    23416.846    -2658.215    -2658.215 
   32000    -8424.895    -8424.895   -8500.5327   -8500.5327    292.72577    292.72577      23395.4      23395.4   -1024.7555   -1024.7555 
Loop time of 57.5687 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.501 ns/day, 15.991 hours/ns, 17.371 timesteps/s
49.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 57.312     | 57.312     | 57.312     |   0.0 | 99.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025577   | 0.025577   | 0.025577   |   0.0 |  0.04
Output  | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 |   0.0 |  0.00
Modify  | 0.20464    | 0.20464    | 0.20464    |   0.0 |  0.36
Other   |            | 0.02692    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    64116 ave 64116 max 64116 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  128232 ave 128232 max 128232 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128232
Ave neighs/atom = 64.116
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 = 293.155487974631, Press = -0.875423364358425
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000    -8424.895    -8424.895   -8500.5327   -8500.5327    292.72577    292.72577      23395.4      23395.4   -1024.7555   -1024.7555 
   33000    -8426.832    -8426.832   -8500.8389   -8500.8389    286.41444    286.41444     23388.29     23388.29   -734.24697   -734.24697 
Loop time of 57.2437 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.509 ns/day, 15.901 hours/ns, 17.469 timesteps/s
49.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 57.026     | 57.026     | 57.026     |   0.0 | 99.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05557    | 0.05557    | 0.05557    |   0.0 |  0.10
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.15036    | 0.15036    | 0.15036    |   0.0 |  0.26
Other   |            | 0.01162    |            |       |  0.02

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    64139 ave 64139 max 64139 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  128278 ave 128278 max 128278 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128278
Ave neighs/atom = 64.139
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 = 293.140251492622, Press = -0.594281649041347
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000    -8426.832    -8426.832   -8500.8389   -8500.8389    286.41444    286.41444     23388.29     23388.29   -734.24697   -734.24697 
   34000   -8425.2754   -8425.2754   -8500.1225   -8500.1225    289.66625    289.66625    23376.051    23376.051    261.82114    261.82114 
Loop time of 57.2065 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.510 ns/day, 15.891 hours/ns, 17.481 timesteps/s
49.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 56.948     | 56.948     | 56.948     |   0.0 | 99.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.091847   | 0.091847   | 0.091847   |   0.0 |  0.16
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.13473    | 0.13473    | 0.13473    |   0.0 |  0.24
Other   |            | 0.0318     |            |       |  0.06

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    64122 ave 64122 max 64122 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  128244 ave 128244 max 128244 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128244
Ave neighs/atom = 64.122
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
23377.7169085339

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0