# 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 4.089974194765093*${_u_distance}
variable latticeconst_converted equal 4.089974194765093*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.08997419476509
Lattice spacing in x,y,z = 4.08997 4.08997 4.08997
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (40.8997 40.8997 40.8997)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000483036 secs

variable mass_converted equal 107.8682*${_u_mass}
variable mass_converted equal 107.8682*1

# specify which KIM Model to use
pair_style    kim EAM_Dynamo_HaleWongZimmerman_2008PairHybrid_PdAgH__MO_104806802344_005
pair_coeff    * * Ag
mass          1 ${mass_converted}
mass          1 107.8682

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 68416.6339905204    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 68416.6339905204/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 68416.6339905204/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 68416.6339905204/(1*1*${_u_distance})
variable      V0_metal equal 68416.6339905204/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 68416.6339905204*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 68416.6339905204 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 313.15*${_u_temperature}
variable temp_converted equal 313.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*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 313.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 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  "313.15 - 0.2"
variable      T_up  equal  "313.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -11238.184   -11238.184   -11400.054   -11400.054       313.15       313.15    68416.634    68416.634    2527.1331    2527.1331 
    1000   -11070.857   -11070.857   -11235.126   -11235.126       317.79       317.79    69799.424    69799.424   -435.29612   -435.29612 
Loop time of 25.4222 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.399 ns/day, 7.062 hours/ns, 39.336 timesteps/s
36.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.007     | 25.007     | 25.007     |   0.0 | 98.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11917    | 0.11917    | 0.11917    |   0.0 |  0.47
Output  | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 |   0.0 |  0.00
Modify  | 0.2761     | 0.2761     | 0.2761     |   0.0 |  1.09
Other   |            | 0.02035    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  536000 ave 536000 max 536000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536000
Ave neighs/atom = 134
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) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -11070.857   -11070.857   -11235.126   -11235.126       317.79       317.79    69799.424    69799.424   -435.29612   -435.29612 
    2000   -11085.638   -11085.638   -11245.036   -11245.036    308.36673    308.36673    69691.419    69691.419    58.315087    58.315087 
Loop time of 26.7376 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.231 ns/day, 7.427 hours/ns, 37.400 timesteps/s
37.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.98      | 25.98      | 25.98      |   0.0 | 97.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15934    | 0.15934    | 0.15934    |   0.0 |  0.60
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.55777    | 0.55777    | 0.55777    |   0.0 |  2.09
Other   |            | 0.04049    |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5860 ave 5860 max 5860 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  534344 ave 534344 max 534344 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534344
Ave neighs/atom = 133.586
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) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -11085.638   -11085.638   -11245.036   -11245.036    308.36673    308.36673    69691.419    69691.419    58.315087    58.315087 
    3000   -11076.399   -11076.399   -11241.591   -11241.591    319.57525    319.57525    69689.265    69689.265     668.7391     668.7391 
Loop time of 27.8552 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.102 ns/day, 7.738 hours/ns, 35.900 timesteps/s
36.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.214     | 27.214     | 27.214     |   0.0 | 97.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15901    | 0.15901    | 0.15901    |   0.0 |  0.57
Output  | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 |   0.0 |  0.00
Modify  | 0.44217    | 0.44217    | 0.44217    |   0.0 |  1.59
Other   |            | 0.04019    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5862 ave 5862 max 5862 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  535092 ave 535092 max 535092 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535092
Ave neighs/atom = 133.773
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) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -11076.399   -11076.399   -11241.591   -11241.591    319.57525    319.57525    69689.265    69689.265     668.7391     668.7391 
    4000   -11081.464   -11081.464   -11243.227   -11243.227    312.94159    312.94159    69722.269    69722.269   -149.95931   -149.95931 
Loop time of 27.5617 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.135 ns/day, 7.656 hours/ns, 36.282 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    | 26.976     | 26.976     | 26.976     |   0.0 | 97.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11883    | 0.11883    | 0.11883    |   0.0 |  0.43
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.40655    | 0.40655    | 0.40655    |   0.0 |  1.48
Other   |            | 0.06035    |            |       |  0.22

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5855 ave 5855 max 5855 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  534798 ave 534798 max 534798 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534798
Ave neighs/atom = 133.7
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) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -11081.464   -11081.464   -11243.227   -11243.227    312.94159    312.94159    69722.269    69722.269   -149.95931   -149.95931 
    5000   -11084.156   -11084.156   -11245.235   -11245.235     311.6185     311.6185    69667.229    69667.229    468.46634    468.46634 
Loop time of 27.2334 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.173 ns/day, 7.565 hours/ns, 36.720 timesteps/s
37.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.495     | 26.495     | 26.495     |   0.0 | 97.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098832   | 0.098832   | 0.098832   |   0.0 |  0.36
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.55903    | 0.55903    | 0.55903    |   0.0 |  2.05
Other   |            | 0.08008    |            |       |  0.29

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5866 ave 5866 max 5866 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  534962 ave 534962 max 534962 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534962
Ave neighs/atom = 133.74
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 = 309.562023299598, Press = -513.621346836871
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -11084.156   -11084.156   -11245.235   -11245.235     311.6185     311.6185    69667.229    69667.229    468.46634    468.46634 
    6000   -11077.114   -11077.114   -11241.696   -11241.696    318.39548    318.39548    69784.695    69784.695   -939.66584   -939.66584 
Loop time of 27.5092 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.141 ns/day, 7.641 hours/ns, 36.351 timesteps/s
37.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.907     | 26.907     | 26.907     |   0.0 | 97.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.089199   | 0.089199   | 0.089199   |   0.0 |  0.32
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.44272    | 0.44272    | 0.44272    |   0.0 |  1.61
Other   |            | 0.07039    |            |       |  0.26

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5869 ave 5869 max 5869 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  535032 ave 535032 max 535032 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535032
Ave neighs/atom = 133.758
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.933289404725, Press = -56.0870206618273
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -11077.114   -11077.114   -11241.696   -11241.696    318.39548    318.39548    69784.695    69784.695   -939.66584   -939.66584 
    7000   -11083.692   -11083.692   -11246.482   -11246.482    314.92875    314.92875    69734.086    69734.086   -723.87176   -723.87176 
Loop time of 27.1106 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.187 ns/day, 7.531 hours/ns, 36.886 timesteps/s
37.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.628     | 26.628     | 26.628     |   0.0 | 98.22
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079261   | 0.079261   | 0.079261   |   0.0 |  0.29
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.36281    | 0.36281    | 0.36281    |   0.0 |  1.34
Other   |            | 0.04052    |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5852 ave 5852 max 5852 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  534850 ave 534850 max 534850 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534850
Ave neighs/atom = 133.713
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.934714555984, Press = -5.35035771388842
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -11083.692   -11083.692   -11246.482   -11246.482    314.92875    314.92875    69734.086    69734.086   -723.87176   -723.87176 
    8000   -11079.382   -11079.382   -11242.827   -11242.827    316.19606    316.19606    69755.134    69755.134   -527.10436   -527.10436 
Loop time of 26.436 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.268 ns/day, 7.343 hours/ns, 37.827 timesteps/s
38.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.935     | 25.935     | 25.935     |   0.0 | 98.10
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058717   | 0.058717   | 0.058717   |   0.0 |  0.22
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.38217    | 0.38217    | 0.38217    |   0.0 |  1.45
Other   |            | 0.06018    |            |       |  0.23

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5849 ave 5849 max 5849 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  534884 ave 534884 max 534884 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534884
Ave neighs/atom = 133.721
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.886521314513, Press = -11.2659749313085
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -11079.382   -11079.382   -11242.827   -11242.827    316.19606    316.19606    69755.134    69755.134   -527.10436   -527.10436 
    9000   -11084.503   -11084.503   -11245.501   -11245.501    311.46164    311.46164    69682.399    69682.399    200.03767    200.03767 
Loop time of 28.0229 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.083 ns/day, 7.784 hours/ns, 35.685 timesteps/s
36.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.422     | 27.422     | 27.422     |   0.0 | 97.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1388     | 0.1388     | 0.1388     |   0.0 |  0.50
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.40193    | 0.40193    | 0.40193    |   0.0 |  1.43
Other   |            | 0.06023    |            |       |  0.21

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5851 ave 5851 max 5851 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  534878 ave 534878 max 534878 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534878
Ave neighs/atom = 133.72
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.784284036007, Press = -3.4032227136704
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -11084.503   -11084.503   -11245.501   -11245.501    311.46164    311.46164    69682.399    69682.399    200.03767    200.03767 
   10000   -11079.028   -11079.028   -11241.139   -11241.139    313.61563    313.61563    69724.523    69724.523    134.57777    134.57777 
Loop time of 27.875 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.100 ns/day, 7.743 hours/ns, 35.874 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    | 27.354     | 27.354     | 27.354     |   0.0 | 98.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059039   | 0.059039   | 0.059039   |   0.0 |  0.21
Output  | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 |   0.0 |  0.00
Modify  | 0.44218    | 0.44218    | 0.44218    |   0.0 |  1.59
Other   |            | 0.0202     |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5869 ave 5869 max 5869 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  535032 ave 535032 max 535032 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535032
Ave neighs/atom = 133.758
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.852713152504, Press = -7.64951491473574
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -11079.028   -11079.028   -11241.139   -11241.139    313.61563    313.61563    69724.523    69724.523    134.57777    134.57777 
   11000   -11076.753   -11076.753   -11242.393   -11242.393    320.44323    320.44323    69755.895    69755.895   -485.94813   -485.94813 
Loop time of 28.8772 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.992 ns/day, 8.021 hours/ns, 34.629 timesteps/s
35.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.145     | 28.145     | 28.145     |   0.0 | 97.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12886    | 0.12886    | 0.12886    |   0.0 |  0.45
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.52349    | 0.52349    | 0.52349    |   0.0 |  1.81
Other   |            | 0.08031    |            |       |  0.28

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5858 ave 5858 max 5858 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  535010 ave 535010 max 535010 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535010
Ave neighs/atom = 133.752
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.88471785237, Press = -3.11187345778578
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -11076.753   -11076.753   -11242.393   -11242.393    320.44323    320.44323    69755.895    69755.895   -485.94813   -485.94813 
   12000   -11079.055   -11079.055   -11242.065   -11242.065    315.35278    315.35278    69582.987    69582.987    2267.0024    2267.0024 
Loop time of 24.8696 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.474 ns/day, 6.908 hours/ns, 40.210 timesteps/s
40.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.279     | 24.279     | 24.279     |   0.0 | 97.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12938    | 0.12938    | 0.12938    |   0.0 |  0.52
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.40156    | 0.40156    | 0.40156    |   0.0 |  1.61
Other   |            | 0.05986    |            |       |  0.24

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5865 ave 5865 max 5865 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  534918 ave 534918 max 534918 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534918
Ave neighs/atom = 133.73
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.830033525676, Press = -2.93344555958228
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -11079.055   -11079.055   -11242.065   -11242.065    315.35278    315.35278    69582.987    69582.987    2267.0024    2267.0024 
   13000   -11079.495   -11079.495   -11241.756   -11241.756     313.9047     313.9047    69762.234    69762.234   -605.57659   -605.57659 
Loop time of 26.0235 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.320 ns/day, 7.229 hours/ns, 38.427 timesteps/s
38.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.484     | 25.484     | 25.484     |   0.0 | 97.93
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078629   | 0.078629   | 0.078629   |   0.0 |  0.30
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.40091    | 0.40091    | 0.40091    |   0.0 |  1.54
Other   |            | 0.06012    |            |       |  0.23

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5870 ave 5870 max 5870 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  535274 ave 535274 max 535274 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535274
Ave neighs/atom = 133.819
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.701430008722, Press = -7.18924385446622
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -11079.495   -11079.495   -11241.756   -11241.756     313.9047     313.9047    69762.234    69762.234   -605.57659   -605.57659 
   14000   -11084.302   -11084.302   -11244.876   -11244.876    310.64143    310.64143    69759.317    69759.317   -1023.4456   -1023.4456 
Loop time of 25.3405 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.410 ns/day, 7.039 hours/ns, 39.463 timesteps/s
39.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.79      | 24.79      | 24.79      |   0.0 | 97.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13413    | 0.13413    | 0.13413    |   0.0 |  0.53
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.37597    | 0.37597    | 0.37597    |   0.0 |  1.48
Other   |            | 0.0402     |            |       |  0.16

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5850 ave 5850 max 5850 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  534712 ave 534712 max 534712 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534712
Ave neighs/atom = 133.678
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.739318752905, Press = -0.471252091785739
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -11084.302   -11084.302   -11244.876   -11244.876    310.64143    310.64143    69759.317    69759.317   -1023.4456   -1023.4456 
   15000   -11078.884   -11078.884   -11241.849   -11241.849    315.26667    315.26667    69761.273    69761.273   -541.14881   -541.14881 
Loop time of 26.7247 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.233 ns/day, 7.424 hours/ns, 37.419 timesteps/s
37.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.093     | 26.093     | 26.093     |   0.0 | 97.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1191     | 0.1191     | 0.1191     |   0.0 |  0.45
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.49268    | 0.49268    | 0.49268    |   0.0 |  1.84
Other   |            | 0.01997    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5865 ave 5865 max 5865 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  534830 ave 534830 max 534830 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534830
Ave neighs/atom = 133.708
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.644386113737, Press = -1.961903148127
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -11078.884   -11078.884   -11241.849   -11241.849    315.26667    315.26667    69761.273    69761.273   -541.14881   -541.14881 
   16000   -11085.346   -11085.346   -11245.122   -11245.122    309.09768    309.09768    69677.451    69677.451    330.63203    330.63203 
Loop time of 27.7105 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.118 ns/day, 7.697 hours/ns, 36.087 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    | 27.021     | 27.021     | 27.021     |   0.0 | 97.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11859    | 0.11859    | 0.11859    |   0.0 |  0.43
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.47087    | 0.47087    | 0.47087    |   0.0 |  1.70
Other   |            | 0.1002     |            |       |  0.36

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5862 ave 5862 max 5862 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  534784 ave 534784 max 534784 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534784
Ave neighs/atom = 133.696
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.583121549712, Press = -3.45966996478674
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -11085.346   -11085.346   -11245.122   -11245.122    309.09768    309.09768    69677.451    69677.451    330.63203    330.63203 
   17000   -11081.142   -11081.142   -11242.687   -11242.687    312.51976    312.51976    69728.864    69728.864   -139.69866   -139.69866 
Loop time of 26.4006 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.273 ns/day, 7.334 hours/ns, 37.878 timesteps/s
38.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.805     | 25.805     | 25.805     |   0.0 | 97.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098801   | 0.098801   | 0.098801   |   0.0 |  0.37
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.43633    | 0.43633    | 0.43633    |   0.0 |  1.65
Other   |            | 0.06031    |            |       |  0.23

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5852 ave 5852 max 5852 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  535102 ave 535102 max 535102 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535102
Ave neighs/atom = 133.775
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.556762112516, Press = -3.95850595553483
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -11081.142   -11081.142   -11242.687   -11242.687    312.51976    312.51976    69728.864    69728.864   -139.69866   -139.69866 
   18000   -11084.502   -11084.502   -11243.656   -11243.656    307.89419    307.89419    69733.437    69733.437   -410.98204   -410.98204 
Loop time of 26.8773 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.215 ns/day, 7.466 hours/ns, 37.206 timesteps/s
37.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.392     | 26.392     | 26.392     |   0.0 | 98.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07898    | 0.07898    | 0.07898    |   0.0 |  0.29
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.38645    | 0.38645    | 0.38645    |   0.0 |  1.44
Other   |            | 0.01994    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5858 ave 5858 max 5858 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  534924 ave 534924 max 534924 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534924
Ave neighs/atom = 133.731
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.612939211645, Press = 2.54768038441673
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -11084.502   -11084.502   -11243.656   -11243.656    307.89419    307.89419    69733.437    69733.437   -410.98204   -410.98204 
   19000   -11075.711   -11075.711   -11240.118   -11240.118    318.05593    318.05593    69670.498    69670.498    1152.6445    1152.6445 
Loop time of 26.4697 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.264 ns/day, 7.353 hours/ns, 37.779 timesteps/s
38.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.91      | 25.91      | 25.91      |   0.0 | 97.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098699   | 0.098699   | 0.098699   |   0.0 |  0.37
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.42152    | 0.42152    | 0.42152    |   0.0 |  1.59
Other   |            | 0.03992    |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5855 ave 5855 max 5855 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  534962 ave 534962 max 534962 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534962
Ave neighs/atom = 133.74
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.62486307388, Press = -0.412960573986226
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -11075.711   -11075.711   -11240.118   -11240.118    318.05593    318.05593    69670.498    69670.498    1152.6445    1152.6445 
   20000   -11081.382   -11081.382    -11241.69    -11241.69    310.12596    310.12596    69724.917    69724.917   -4.3091135   -4.3091135 
Loop time of 27.038 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.196 ns/day, 7.511 hours/ns, 36.985 timesteps/s
37.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.436     | 26.436     | 26.436     |   0.0 | 97.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058761   | 0.058761   | 0.058761   |   0.0 |  0.22
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.50293    | 0.50293    | 0.50293    |   0.0 |  1.86
Other   |            | 0.04       |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5860 ave 5860 max 5860 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  534938 ave 534938 max 534938 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534938
Ave neighs/atom = 133.734
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.649496196626, Press = -2.12772360078651
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -11081.382   -11081.382    -11241.69    -11241.69    310.12596    310.12596    69724.917    69724.917   -4.3091135   -4.3091135 
   21000   -11083.592   -11083.592   -11244.554   -11244.554    311.39233    311.39233    69726.986    69726.986   -445.06538   -445.06538 
Loop time of 24.6964 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.498 ns/day, 6.860 hours/ns, 40.492 timesteps/s
40.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.197     | 24.197     | 24.197     |   0.0 | 97.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058656   | 0.058656   | 0.058656   |   0.0 |  0.24
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.38097    | 0.38097    | 0.38097    |   0.0 |  1.54
Other   |            | 0.05997    |            |       |  0.24

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5852 ave 5852 max 5852 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  534898 ave 534898 max 534898 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534898
Ave neighs/atom = 133.725
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.488315058521, Press = -2.7067959751412
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -11083.592   -11083.592   -11244.554   -11244.554    311.39233    311.39233    69726.986    69726.986   -445.06538   -445.06538 
   22000   -11082.304   -11082.304   -11243.697   -11243.697    312.22511    312.22511    69642.006    69642.006    1109.9138    1109.9138 
Loop time of 25.2958 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.416 ns/day, 7.027 hours/ns, 39.532 timesteps/s
39.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.8       | 24.8       | 24.8       |   0.0 | 98.04
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09854    | 0.09854    | 0.09854    |   0.0 |  0.39
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.37668    | 0.37668    | 0.37668    |   0.0 |  1.49
Other   |            | 0.02016    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5852 ave 5852 max 5852 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  534946 ave 534946 max 534946 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534946
Ave neighs/atom = 133.737
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.593103047924, Press = -2.45734439847004
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -11082.304   -11082.304   -11243.697   -11243.697    312.22511    312.22511    69642.006    69642.006    1109.9138    1109.9138 
   23000   -11082.752   -11082.752   -11243.181   -11243.181    310.36139    310.36139    69843.525    69843.525    -2040.426    -2040.426 
Loop time of 25.7548 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.355 ns/day, 7.154 hours/ns, 38.828 timesteps/s
39.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.207     | 25.207     | 25.207     |   0.0 | 97.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039237   | 0.039237   | 0.039237   |   0.0 |  0.15
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.44833    | 0.44833    | 0.44833    |   0.0 |  1.74
Other   |            | 0.06044    |            |       |  0.23

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5850 ave 5850 max 5850 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  535322 ave 535322 max 535322 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535322
Ave neighs/atom = 133.831
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.660363569756, Press = -3.39642620714117
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -11082.752   -11082.752   -11243.181   -11243.181    310.36139    310.36139    69843.525    69843.525    -2040.426    -2040.426 
   24000   -11076.478   -11076.478   -11240.978   -11240.978    318.23601    318.23601     69729.44     69729.44    103.82354    103.82354 
Loop time of 25.7296 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.358 ns/day, 7.147 hours/ns, 38.866 timesteps/s
39.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.28      | 25.28      | 25.28      |   0.0 | 98.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05855    | 0.05855    | 0.05855    |   0.0 |  0.23
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.35083    | 0.35083    | 0.35083    |   0.0 |  1.36
Other   |            | 0.04005    |            |       |  0.16

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5866 ave 5866 max 5866 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  534644 ave 534644 max 534644 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534644
Ave neighs/atom = 133.661
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.677672598787, Press = -1.35254870832096
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -11076.478   -11076.478   -11240.978   -11240.978    318.23601    318.23601     69729.44     69729.44    103.82354    103.82354 
   25000   -11078.012   -11078.012   -11242.006   -11242.006    317.25595    317.25595    69647.599    69647.599    1225.0401    1225.0401 
Loop time of 25.9357 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.331 ns/day, 7.204 hours/ns, 38.557 timesteps/s
39.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.444     | 25.444     | 25.444     |   0.0 | 98.10
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.068439   | 0.068439   | 0.068439   |   0.0 |  0.26
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.40297    | 0.40297    | 0.40297    |   0.0 |  1.55
Other   |            | 0.02022    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5856 ave 5856 max 5856 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  534880 ave 534880 max 534880 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534880
Ave neighs/atom = 133.72
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.72268493851, Press = -0.4799076186691
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -11078.012   -11078.012   -11242.006   -11242.006    317.25595    317.25595    69647.599    69647.599    1225.0401    1225.0401 
   26000    -11082.46    -11082.46   -11244.438   -11244.438    313.35712    313.35712    69769.492    69769.492   -1067.9962   -1067.9962 
Loop time of 24.873 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.474 ns/day, 6.909 hours/ns, 40.204 timesteps/s
40.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.351     | 24.351     | 24.351     |   0.0 | 97.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059173   | 0.059173   | 0.059173   |   0.0 |  0.24
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.39266    | 0.39266    | 0.39266    |   0.0 |  1.58
Other   |            | 0.0705     |            |       |  0.28

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5857 ave 5857 max 5857 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  535160 ave 535160 max 535160 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535160
Ave neighs/atom = 133.79
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.732633684389, Press = -2.40012480647989
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000    -11082.46    -11082.46   -11244.438   -11244.438    313.35712    313.35712    69769.492    69769.492   -1067.9962   -1067.9962 
   27000   -11079.914   -11079.914    -11242.88    -11242.88    315.27026    315.27026    69740.568    69740.568   -370.14936   -370.14936 
Loop time of 25.6995 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.362 ns/day, 7.139 hours/ns, 38.911 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    | 25.151     | 25.151     | 25.151     |   0.0 | 97.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10081    | 0.10081    | 0.10081    |   0.0 |  0.39
Output  | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 |   0.0 |  0.00
Modify  | 0.40732    | 0.40732    | 0.40732    |   0.0 |  1.58
Other   |            | 0.04       |            |       |  0.16

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5858 ave 5858 max 5858 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  534820 ave 534820 max 534820 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534820
Ave neighs/atom = 133.705
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.764573022924, Press = 0.45343013923298
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -11079.914   -11079.914    -11242.88    -11242.88    315.27026    315.27026    69740.568    69740.568   -370.14936   -370.14936 
   28000   -11081.911   -11081.911    -11243.57    -11243.57    312.74115    312.74115     69658.64     69658.64    788.52612    788.52612 
Loop time of 24.7535 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.490 ns/day, 6.876 hours/ns, 40.398 timesteps/s
40.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.183     | 24.183     | 24.183     |   0.0 | 97.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078706   | 0.078706   | 0.078706   |   0.0 |  0.32
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.43146    | 0.43146    | 0.43146    |   0.0 |  1.74
Other   |            | 0.06001    |            |       |  0.24

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5856 ave 5856 max 5856 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  534798 ave 534798 max 534798 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534798
Ave neighs/atom = 133.7
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.802984770222, Press = -0.297736892706212
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -11081.911   -11081.911    -11243.57    -11243.57    312.74115    312.74115     69658.64     69658.64    788.52612    788.52612 
   29000   -11078.257   -11078.257   -11245.056   -11245.056     322.6837     322.6837    69704.593    69704.593    9.3221574    9.3221574 
Loop time of 24.6571 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.504 ns/day, 6.849 hours/ns, 40.556 timesteps/s
41.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.071     | 24.071     | 24.071     |   0.0 | 97.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058442   | 0.058442   | 0.058442   |   0.0 |  0.24
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.48739    | 0.48739    | 0.48739    |   0.0 |  1.98
Other   |            | 0.04001    |            |       |  0.16

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5856 ave 5856 max 5856 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  534988 ave 534988 max 534988 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534988
Ave neighs/atom = 133.747
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.835807057567, Press = -1.79343007055375
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -11078.257   -11078.257   -11245.056   -11245.056     322.6837     322.6837    69704.593    69704.593    9.3221574    9.3221574 
   30000   -11082.918   -11082.918   -11243.837   -11243.837    311.30917    311.30917    69684.937    69684.937    322.55738    322.55738 
Loop time of 26.7502 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.230 ns/day, 7.431 hours/ns, 37.383 timesteps/s
37.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.2       | 26.2       | 26.2       |   0.0 | 97.94
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.069186   | 0.069186   | 0.069186   |   0.0 |  0.26
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.42103    | 0.42103    | 0.42103    |   0.0 |  1.57
Other   |            | 0.06021    |            |       |  0.23

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5853 ave 5853 max 5853 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  534994 ave 534994 max 534994 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534994
Ave neighs/atom = 133.749
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.823390014726, Press = -1.47506805286358
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -11082.918   -11082.918   -11243.837   -11243.837    311.30917    311.30917    69684.937    69684.937    322.55738    322.55738 
   31000   -11082.795   -11082.795   -11242.326   -11242.326    308.62363    308.62363    69725.032    69725.032    -158.4115    -158.4115 
Loop time of 24.9956 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.457 ns/day, 6.943 hours/ns, 40.007 timesteps/s
40.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.245     | 24.245     | 24.245     |   0.0 | 97.00
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19888    | 0.19888    | 0.19888    |   0.0 |  0.80
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.4714     | 0.4714     | 0.4714     |   0.0 |  1.89
Other   |            | 0.08026    |            |       |  0.32

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5862 ave 5862 max 5862 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  534978 ave 534978 max 534978 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534978
Ave neighs/atom = 133.744
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.830028683788, Press = -0.579954151568874
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -11082.795   -11082.795   -11242.326   -11242.326    308.62363    308.62363    69725.032    69725.032    -158.4115    -158.4115 
   32000   -11085.763   -11085.763   -11248.724   -11248.724    315.25761    315.25761     69569.86     69569.86    1617.4794    1617.4794 
Loop time of 26.1849 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.300 ns/day, 7.274 hours/ns, 38.190 timesteps/s
38.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.531     | 25.531     | 25.531     |   0.0 | 97.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14198    | 0.14198    | 0.14198    |   0.0 |  0.54
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.43146    | 0.43146    | 0.43146    |   0.0 |  1.65
Other   |            | 0.08012    |            |       |  0.31

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5858 ave 5858 max 5858 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  534814 ave 534814 max 534814 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534814
Ave neighs/atom = 133.703
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.873750234242, Press = 0.68724304051311
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -11085.763   -11085.763   -11248.724   -11248.724    315.25761    315.25761     69569.86     69569.86    1617.4794    1617.4794 
   33000   -11081.983   -11081.983   -11239.339   -11239.339    304.41568    304.41568    69675.816    69675.816    1006.3614    1006.3614 
Loop time of 25.7631 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.354 ns/day, 7.156 hours/ns, 38.815 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    | 25.102     | 25.102     | 25.102     |   0.0 | 97.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13892    | 0.13892    | 0.13892    |   0.0 |  0.54
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.43937    | 0.43937    | 0.43937    |   0.0 |  1.71
Other   |            | 0.08263    |            |       |  0.32

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5861 ave 5861 max 5861 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  535274 ave 535274 max 535274 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535274
Ave neighs/atom = 133.819
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.917601694391, Press = -1.47541222281883
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000   -11081.983   -11081.983   -11239.339   -11239.339    304.41568    304.41568    69675.816    69675.816    1006.3614    1006.3614 
   34000   -11084.973   -11084.973   -11244.563   -11244.563      308.738      308.738    69704.565    69704.565   -119.93829   -119.93829 
Loop time of 25.1438 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.436 ns/day, 6.984 hours/ns, 39.771 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    | 24.546     | 24.546     | 24.546     |   0.0 | 97.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12499    | 0.12499    | 0.12499    |   0.0 |  0.50
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.43293    | 0.43293    | 0.43293    |   0.0 |  1.72
Other   |            | 0.04016    |            |       |  0.16

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5858 ave 5858 max 5858 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  534924 ave 534924 max 534924 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534924
Ave neighs/atom = 133.731
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.916708576191, Press = -0.41716736570826
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   34000   -11084.973   -11084.973   -11244.563   -11244.563      308.738      308.738    69704.565    69704.565   -119.93829   -119.93829 
   35000   -11077.751   -11077.751   -11242.844   -11242.844    319.38314    319.38314    69682.433    69682.433    584.14028    584.14028 
Loop time of 24.5027 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.526 ns/day, 6.806 hours/ns, 40.812 timesteps/s
41.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.001     | 24.001     | 24.001     |   0.0 | 97.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098151   | 0.098151   | 0.098151   |   0.0 |  0.40
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.34684    | 0.34684    | 0.34684    |   0.0 |  1.42
Other   |            | 0.05657    |            |       |  0.23

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5858 ave 5858 max 5858 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  534944 ave 534944 max 534944 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534944
Ave neighs/atom = 133.736
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.924580952537, Press = 0.482505582623988
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   35000   -11077.751   -11077.751   -11242.844   -11242.844    319.38314    319.38314    69682.433    69682.433    584.14028    584.14028 
   36000     -11078.5     -11078.5    -11238.32    -11238.32    309.18294    309.18294    69756.416    69756.416   -86.517153   -86.517153 
Loop time of 24.1365 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.580 ns/day, 6.705 hours/ns, 41.431 timesteps/s
41.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.534     | 23.534     | 23.534     |   0.0 | 97.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099547   | 0.099547   | 0.099547   |   0.0 |  0.41
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.44262    | 0.44262    | 0.44262    |   0.0 |  1.83
Other   |            | 0.06061    |            |       |  0.25

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5861 ave 5861 max 5861 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  534934 ave 534934 max 534934 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534934
Ave neighs/atom = 133.733
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.890602738535, Press = -0.794623968903017
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   36000     -11078.5     -11078.5    -11238.32    -11238.32    309.18294    309.18294    69756.416    69756.416   -86.517153   -86.517153 
   37000   -11080.343   -11080.343   -11241.784   -11241.784    312.31789    312.31789     69732.63     69732.63    -145.5968    -145.5968 
Loop time of 23.7748 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.634 ns/day, 6.604 hours/ns, 42.061 timesteps/s
42.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.292     | 23.292     | 23.292     |   0.0 | 97.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.081285   | 0.081285   | 0.081285   |   0.0 |  0.34
Output  | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 |   0.0 |  0.00
Modify  | 0.34174    | 0.34174    | 0.34174    |   0.0 |  1.44
Other   |            | 0.06019    |            |       |  0.25

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5865 ave 5865 max 5865 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  534768 ave 534768 max 534768 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534768
Ave neighs/atom = 133.692
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.895415448825, Press = -0.140608956692409
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   37000   -11080.343   -11080.343   -11241.784   -11241.784    312.31789    312.31789     69732.63     69732.63    -145.5968    -145.5968 
   38000   -11077.896   -11077.896   -11241.275   -11241.275    316.06805    316.06805    69724.113    69724.113    83.166143    83.166143 
Loop time of 23.9337 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.610 ns/day, 6.648 hours/ns, 41.782 timesteps/s
41.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.433     | 23.433     | 23.433     |   0.0 | 97.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11845    | 0.11845    | 0.11845    |   0.0 |  0.49
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.36142    | 0.36142    | 0.36142    |   0.0 |  1.51
Other   |            | 0.02032    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5857 ave 5857 max 5857 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  534748 ave 534748 max 534748 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534748
Ave neighs/atom = 133.687
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.987658162578, Press = -1.27251762776941
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   38000   -11077.896   -11077.896   -11241.275   -11241.275    316.06805    316.06805    69724.113    69724.113    83.166143    83.166143 
   39000   -11079.755   -11079.755   -11243.539   -11243.539     316.8509     316.8509     69752.02     69752.02   -667.86989   -667.86989 
Loop time of 23.4334 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.687 ns/day, 6.509 hours/ns, 42.674 timesteps/s
42.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.713     | 22.713     | 22.713     |   0.0 | 96.93
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17855    | 0.17855    | 0.17855    |   0.0 |  0.76
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.43168    | 0.43168    | 0.43168    |   0.0 |  1.84
Other   |            | 0.1103     |            |       |  0.47

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5863 ave 5863 max 5863 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  534768 ave 534768 max 534768 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534768
Ave neighs/atom = 133.692
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T313.15.out"  else  "print 'not_converged'  file output/vol_T313.15.out"
print '${V}'  file output/vol_T313.15.out
69717.8950077122

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0