# 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 2.8665045946836467*${_u_distance}
variable latticeconst_converted equal 2.8665045946836467*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  2.86650459468365
Lattice spacing in x,y,z = 2.8665 2.8665 2.8665
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (28.665 28.665 28.665)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  create_atoms CPU = 0.000325203 secs

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

# specify which KIM Model to use
pair_style    kim EAM_Magnetic2GQuintic_ChiesaDerletDudarev_2011_Fe__MO_140444321607_002
WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089)
pair_coeff    * * Fe
mass          1 ${mass_converted}
mass          1 55.845

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 23553.6342409031    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23553.6342409031/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23553.6342409031/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 23553.6342409031/(1*1*${_u_distance})
variable      V0_metal equal 23553.6342409031/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 23553.6342409031*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 23553.6342409031 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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -27686.314   -27686.314   -27767.229   -27767.229       313.15       313.15    23553.634    23553.634    3669.3618    3669.3618 
    1000    -27604.64    -27604.64   -27689.167   -27689.167     327.1274     327.1274    23701.022    23701.022     1580.429     1580.429 
Loop time of 21.3539 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.046 ns/day, 5.932 hours/ns, 46.830 timesteps/s
44.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.035     | 21.035     | 21.035     |   0.0 | 98.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.069104   | 0.069104   | 0.069104   |   0.0 |  0.32
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.21647    | 0.21647    | 0.21647    |   0.0 |  1.01
Other   |            | 0.03321    |            |       |  0.16

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:    0 ave 0 max 0 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) = 3.754 | 3.754 | 3.754 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000    -27604.64    -27604.64   -27689.167   -27689.167     327.1274     327.1274    23701.022    23701.022     1580.429     1580.429 
    2000    -27602.05    -27602.05   -27686.965   -27686.965    328.63134    328.63134    23735.924    23735.924    12.501447    12.501447 
Loop time of 19.2514 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.488 ns/day, 5.348 hours/ns, 51.944 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    | 18.966     | 18.966     | 18.966     |   0.0 | 98.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.088793   | 0.088793   | 0.088793   |   0.0 |  0.46
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.16416    | 0.16416    | 0.16416    |   0.0 |  0.85
Other   |            | 0.03234    |            |       |  0.17

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:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  128034 ave 128034 max 128034 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128034
Ave neighs/atom = 64.017
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000    -27602.05    -27602.05   -27686.965   -27686.965    328.63134    328.63134    23735.924    23735.924    12.501447    12.501447 
    3000   -27606.663   -27606.663   -27690.591   -27690.591    324.80843    324.80843    23742.682    23742.682    -1418.886    -1418.886 
Loop time of 18.7938 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.597 ns/day, 5.221 hours/ns, 53.209 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.45      | 18.45      | 18.45      |   0.0 | 98.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.088016   | 0.088016   | 0.088016   |   0.0 |  0.47
Output  | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 |   0.0 |  0.00
Modify  | 0.24312    | 0.24312    | 0.24312    |   0.0 |  1.29
Other   |            | 0.01225    |            |       |  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:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  128016 ave 128016 max 128016 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128016
Ave neighs/atom = 64.008
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) = 3.754 | 3.754 | 3.754 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -27606.663   -27606.663   -27690.591   -27690.591    324.80843    324.80843    23742.682    23742.682    -1418.886    -1418.886 
    4000   -27601.773   -27601.773   -27681.805   -27681.805    309.73202    309.73202    23758.868    23758.868   -1686.2124   -1686.2124 
Loop time of 17.6917 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.884 ns/day, 4.914 hours/ns, 56.524 timesteps/s
53.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.405     | 17.405     | 17.405     |   0.0 | 98.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04813    | 0.04813    | 0.04813    |   0.0 |  0.27
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 0.22489    | 0.22489    | 0.22489    |   0.0 |  1.27
Other   |            | 0.0132     |            |       |  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:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  128012 ave 128012 max 128012 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128012
Ave neighs/atom = 64.006
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) = 3.754 | 3.754 | 3.754 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -27601.773   -27601.773   -27681.805   -27681.805    309.73202    309.73202    23758.868    23758.868   -1686.2124   -1686.2124 
    5000    -27606.29    -27606.29   -27687.478   -27687.478    314.20768    314.20768    23765.232    23765.232   -2568.2594   -2568.2594 
Loop time of 18.7039 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.619 ns/day, 5.196 hours/ns, 53.465 timesteps/s
51.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.438     | 18.438     | 18.438     |   0.0 | 98.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.048213   | 0.048213   | 0.048213   |   0.0 |  0.26
Output  | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 |   0.0 |  0.00
Modify  | 0.16439    | 0.16439    | 0.16439    |   0.0 |  0.88
Other   |            | 0.05274    |            |       |  0.28

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:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  128038 ave 128038 max 128038 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128038
Ave neighs/atom = 64.019
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 = 314.195992151343, Press = -260.108484705535
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000    -27606.29    -27606.29   -27687.478   -27687.478    314.20768    314.20768    23765.232    23765.232   -2568.2594   -2568.2594 
    6000   -27603.319   -27603.319   -27687.694   -27687.694    326.54147    326.54147    23790.219    23790.219   -4264.5946   -4264.5946 
Loop time of 16.3503 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.284 ns/day, 4.542 hours/ns, 61.161 timesteps/s
57.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.163     | 16.163     | 16.163     |   0.0 | 98.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.066589   | 0.066589   | 0.066589   |   0.0 |  0.41
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.10787    | 0.10787    | 0.10787    |   0.0 |  0.66
Other   |            | 0.01269    |            |       |  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:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  128034 ave 128034 max 128034 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128034
Ave neighs/atom = 64.017
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.346552432259, Press = 14.0118168409806
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -27603.319   -27603.319   -27687.694   -27687.694    326.54147    326.54147    23790.219    23790.219   -4264.5946   -4264.5946 
    7000    -27607.26    -27607.26   -27684.546   -27684.546    299.10533    299.10533    23780.238    23780.238   -3655.9017   -3655.9017 
Loop time of 16.5272 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.228 ns/day, 4.591 hours/ns, 60.506 timesteps/s
57.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.278     | 16.278     | 16.278     |   0.0 | 98.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.088712   | 0.088712   | 0.088712   |   0.0 |  0.54
Output  | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 |   0.0 |  0.00
Modify  | 0.14828    | 0.14828    | 0.14828    |   0.0 |  0.90
Other   |            | 0.0124     |            |       |  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:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  128014 ave 128014 max 128014 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128014
Ave neighs/atom = 64.007
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 311.617655821882, Press = 18.2746850944341
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000    -27607.26    -27607.26   -27684.546   -27684.546    299.10533    299.10533    23780.238    23780.238   -3655.9017   -3655.9017 
    8000   -27603.569   -27603.569   -27686.183   -27686.183    319.72538    319.72538    23743.875    23743.875   -477.77133   -477.77133 
Loop time of 17.2719 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.002 ns/day, 4.798 hours/ns, 57.897 timesteps/s
56.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.062     | 17.062     | 17.062     |   0.0 | 98.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.088711   | 0.088711   | 0.088711   |   0.0 |  0.51
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.10846    | 0.10846    | 0.10846    |   0.0 |  0.63
Other   |            | 0.01256    |            |       |  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:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  128024 ave 128024 max 128024 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128024
Ave neighs/atom = 64.012
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 311.212476548, Press = 13.9426128396803
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -27603.569   -27603.569   -27686.183   -27686.183    319.72538    319.72538    23743.875    23743.875   -477.77133   -477.77133 
    9000    -27605.77    -27605.77    -27682.66    -27682.66    297.57266    297.57266    23741.364    23741.364   -926.32464   -926.32464 
Loop time of 15.4934 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.577 ns/day, 4.304 hours/ns, 64.544 timesteps/s
61.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.182     | 15.182     | 15.182     |   0.0 | 97.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.049985   | 0.049985   | 0.049985   |   0.0 |  0.32
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.18825    | 0.18825    | 0.18825    |   0.0 |  1.22
Other   |            | 0.07344    |            |       |  0.47

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:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  128028 ave 128028 max 128028 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128028
Ave neighs/atom = 64.014
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 311.654011768652, Press = 10.2127074627624
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000    -27605.77    -27605.77    -27682.66    -27682.66    297.57266    297.57266    23741.364    23741.364   -926.32464   -926.32464 
   10000   -27604.664   -27604.664   -27683.946   -27683.946    306.82997    306.82997     23721.98     23721.98    855.93603    855.93603 
Loop time of 15.7931 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.471 ns/day, 4.387 hours/ns, 63.319 timesteps/s
60.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.487     | 15.487     | 15.487     |   0.0 | 98.06
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.02859    | 0.02859    | 0.02859    |   0.0 |  0.18
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.26539    | 0.26539    | 0.26539    |   0.0 |  1.68
Other   |            | 0.01221    |            |       |  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:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  128050 ave 128050 max 128050 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128050
Ave neighs/atom = 64.025
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 311.379388907533, Press = 19.9236143611348
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -27604.664   -27604.664   -27683.946   -27683.946    306.82997    306.82997     23721.98     23721.98    855.93603    855.93603 
   11000   -27604.663   -27604.663   -27684.673   -27684.673    309.64635    309.64635    23710.815    23710.815    1588.5988    1588.5988 
Loop time of 13.5043 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.398 ns/day, 3.751 hours/ns, 74.051 timesteps/s
70.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.375     | 13.375     | 13.375     |   0.0 | 99.05
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.028493   | 0.028493   | 0.028493   |   0.0 |  0.21
Output  | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 |   0.0 |  0.00
Modify  | 0.087173   | 0.087173   | 0.087173   |   0.0 |  0.65
Other   |            | 0.01319    |            |       |  0.10

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:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  128048 ave 128048 max 128048 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128048
Ave neighs/atom = 64.024
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 311.612498836649, Press = 12.9156710978835
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -27604.663   -27604.663   -27684.673   -27684.673    309.64635    309.64635    23710.815    23710.815    1588.5988    1588.5988 
   12000   -27601.163   -27601.163   -27683.231   -27683.231    317.61253    317.61253    23723.134    23723.134    628.18952    628.18952 
Loop time of 12.1437 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.115 ns/day, 3.373 hours/ns, 82.347 timesteps/s
79.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 11.933     | 11.933     | 11.933     |   0.0 | 98.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.06935    | 0.06935    | 0.06935    |   0.0 |  0.57
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.12844    | 0.12844    | 0.12844    |   0.0 |  1.06
Other   |            | 0.01254    |            |       |  0.10

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:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  128060 ave 128060 max 128060 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128060
Ave neighs/atom = 64.03
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 311.795847479147, Press = 2.99949617186396
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -27601.163   -27601.163   -27683.231   -27683.231    317.61253    317.61253    23723.134    23723.134    628.18952    628.18952 
   13000   -27604.672   -27604.672   -27685.338   -27685.338    312.18724    312.18724    23727.073    23727.073    319.82535    319.82535 
Loop time of 14.0228 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.161 ns/day, 3.895 hours/ns, 71.312 timesteps/s
67.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.834     | 13.834     | 13.834     |   0.0 | 98.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.088754   | 0.088754   | 0.088754   |   0.0 |  0.63
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.086442   | 0.086442   | 0.086442   |   0.0 |  0.62
Other   |            | 0.01355    |            |       |  0.10

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:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  128038 ave 128038 max 128038 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128038
Ave neighs/atom = 64.019
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 = 312.045041036564, Press = -0.132360619979504
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -27604.672   -27604.672   -27685.338   -27685.338    312.18724    312.18724    23727.073    23727.073    319.82535    319.82535 
   14000   -27602.264   -27602.264   -27683.559   -27683.559    314.61689    314.61689    23724.751    23724.751    781.66774    781.66774 
Loop time of 13.3983 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.449 ns/day, 3.722 hours/ns, 74.636 timesteps/s
70.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.211     | 13.211     | 13.211     |   0.0 | 98.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.028868   | 0.028868   | 0.028868   |   0.0 |  0.22
Output  | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 |   0.0 |  0.00
Modify  | 0.14667    | 0.14667    | 0.14667    |   0.0 |  1.09
Other   |            | 0.01215    |            |       |  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:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  128032 ave 128032 max 128032 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128032
Ave neighs/atom = 64.016
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 = 312.17386541289, Press = -0.806352935008787
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -27602.264   -27602.264   -27683.559   -27683.559    314.61689    314.61689    23724.751    23724.751    781.66774    781.66774 
   15000   -27601.007   -27601.007   -27684.732   -27684.732    324.02656    324.02656     23719.79     23719.79    1005.2953    1005.2953 
Loop time of 14.7622 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.853 ns/day, 4.101 hours/ns, 67.741 timesteps/s
64.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.575     | 14.575     | 14.575     |   0.0 | 98.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.068067   | 0.068067   | 0.068067   |   0.0 |  0.46
Output  | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 |   0.0 |  0.00
Modify  | 0.10671    | 0.10671    | 0.10671    |   0.0 |  0.72
Other   |            | 0.01242    |            |       |  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:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  128030 ave 128030 max 128030 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128030
Ave neighs/atom = 64.015
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 = 312.347239713049, Press = 1.58033776344528
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -27601.007   -27601.007   -27684.732   -27684.732    324.02656    324.02656     23719.79     23719.79    1005.2953    1005.2953 
   16000   -27605.889   -27605.889   -27687.518   -27687.518    315.91258    315.91258    23692.414    23692.414    2722.4551    2722.4551 
Loop time of 18.4636 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.679 ns/day, 5.129 hours/ns, 54.161 timesteps/s
51.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.218     | 18.218     | 18.218     |   0.0 | 98.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.067891   | 0.067891   | 0.067891   |   0.0 |  0.37
Output  | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 |   0.0 |  0.00
Modify  | 0.10588    | 0.10588    | 0.10588    |   0.0 |  0.57
Other   |            | 0.0722     |            |       |  0.39

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:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  128028 ave 128028 max 128028 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128028
Ave neighs/atom = 64.014
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 = 312.640244952911, Press = -2.93677117235097
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -27605.889   -27605.889   -27687.518   -27687.518    315.91258    315.91258    23692.414    23692.414    2722.4551    2722.4551 
   17000   -27601.522   -27601.522   -27683.341   -27683.341    316.65123    316.65123    23715.034    23715.034    1340.7266    1340.7266 
Loop time of 15.3509 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.628 ns/day, 4.264 hours/ns, 65.143 timesteps/s
61.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.103     | 15.103     | 15.103     |   0.0 | 98.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047917   | 0.047917   | 0.047917   |   0.0 |  0.31
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.18694    | 0.18694    | 0.18694    |   0.0 |  1.22
Other   |            | 0.01259    |            |       |  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:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  128036 ave 128036 max 128036 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128036
Ave neighs/atom = 64.018
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 = 312.83026200965, Press = -5.52741873631893
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -27601.522   -27601.522   -27683.341   -27683.341    316.65123    316.65123    23715.034    23715.034    1340.7266    1340.7266 
   18000   -27604.486   -27604.486   -27687.119   -27687.119    319.80043    319.80043    23736.805    23736.805   -454.21601   -454.21601 
Loop time of 16.5335 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.226 ns/day, 4.593 hours/ns, 60.483 timesteps/s
57.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.323     | 16.323     | 16.323     |   0.0 | 98.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09116    | 0.09116    | 0.09116    |   0.0 |  0.55
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.10705    | 0.10705    | 0.10705    |   0.0 |  0.65
Other   |            | 0.01257    |            |       |  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:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  128036 ave 128036 max 128036 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128036
Ave neighs/atom = 64.018
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 = 312.880155528257, Press = -4.87984246714725
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -27604.486   -27604.486   -27687.119   -27687.119    319.80043    319.80043    23736.805    23736.805   -454.21601   -454.21601 
   19000   -27602.883   -27602.883   -27683.802   -27683.802    313.16424    313.16424    23741.102    23741.102   -531.56937   -531.56937 
Loop time of 17.7679 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.863 ns/day, 4.936 hours/ns, 56.281 timesteps/s
52.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.583     | 17.583     | 17.583     |   0.0 | 98.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.027476   | 0.027476   | 0.027476   |   0.0 |  0.15
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.14542    | 0.14542    | 0.14542    |   0.0 |  0.82
Other   |            | 0.01223    |            |       |  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:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  128044 ave 128044 max 128044 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128044
Ave neighs/atom = 64.022
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 = 312.900397753869, Press = -1.73639382500917
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -27602.883   -27602.883   -27683.802   -27683.802    313.16424    313.16424    23741.102    23741.102   -531.56937   -531.56937 
   20000   -27605.194   -27605.194   -27682.804   -27682.804    300.36108    300.36108    23742.139    23742.139   -555.57847   -555.57847 
Loop time of 17.3631 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.976 ns/day, 4.823 hours/ns, 57.593 timesteps/s
54.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.106     | 17.106     | 17.106     |   0.0 | 98.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057828   | 0.057828   | 0.057828   |   0.0 |  0.33
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.18668    | 0.18668    | 0.18668    |   0.0 |  1.08
Other   |            | 0.01229    |            |       |  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:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  128034 ave 128034 max 128034 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128034
Ave neighs/atom = 64.017
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.843303500929, Press = 0.239353010046991
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -27605.194   -27605.194   -27682.804   -27682.804    300.36108    300.36108    23742.139    23742.139   -555.57847   -555.57847 
   21000   -27604.171   -27604.171   -27686.905   -27686.905    320.18759    320.18759    23742.645    23742.645   -854.59712   -854.59712 
Loop time of 17.6846 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.886 ns/day, 4.912 hours/ns, 56.546 timesteps/s
53.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.397     | 17.397     | 17.397     |   0.0 | 98.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047605   | 0.047605   | 0.047605   |   0.0 |  0.27
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.22753    | 0.22753    | 0.22753    |   0.0 |  1.29
Other   |            | 0.01278    |            |       |  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:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  128010 ave 128010 max 128010 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128010
Ave neighs/atom = 64.005
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 = 312.784944899737, Press = 0.422828196861772
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -27604.171   -27604.171   -27686.905   -27686.905    320.18759    320.18759    23742.645    23742.645   -854.59712   -854.59712 
   22000   -27600.985   -27600.985   -27684.214   -27684.214    322.10765    322.10765     23748.68     23748.68   -901.08858   -901.08858 
Loop time of 17.3753 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.973 ns/day, 4.826 hours/ns, 57.553 timesteps/s
53.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.089     | 17.089     | 17.089     |   0.0 | 98.35
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.048122   | 0.048122   | 0.048122   |   0.0 |  0.28
Output  | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 |   0.0 |  0.00
Modify  | 0.2054     | 0.2054     | 0.2054     |   0.0 |  1.18
Other   |            | 0.03229    |            |       |  0.19

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:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  128020 ave 128020 max 128020 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128020
Ave neighs/atom = 64.01
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 = 312.719310430895, Press = 0.449245813154226
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -27600.985   -27600.985   -27684.214   -27684.214    322.10765    322.10765     23748.68     23748.68   -901.08858   -901.08858 
   23000   -27604.343   -27604.343   -27682.734   -27682.734    303.38387    303.38387    23759.058    23759.058   -1787.7721   -1787.7721 
Loop time of 16.1873 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.338 ns/day, 4.496 hours/ns, 61.777 timesteps/s
58.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.941     | 15.941     | 15.941     |   0.0 | 98.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.066543   | 0.066543   | 0.066543   |   0.0 |  0.41
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.1273     | 0.1273     | 0.1273     |   0.0 |  0.79
Other   |            | 0.05234    |            |       |  0.32

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:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  128038 ave 128038 max 128038 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128038
Ave neighs/atom = 64.019
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 = 312.719417643673, Press = 3.9779084378879
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -27604.343   -27604.343   -27682.734   -27682.734    303.38387    303.38387    23759.058    23759.058   -1787.7721   -1787.7721 
   24000   -27602.927   -27602.927   -27684.411   -27684.411    315.35403    315.35403    23737.347    23737.347   -208.53337   -208.53337 
Loop time of 14.9052 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.797 ns/day, 4.140 hours/ns, 67.091 timesteps/s
63.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.727     | 14.727     | 14.727     |   0.0 | 98.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.028139   | 0.028139   | 0.028139   |   0.0 |  0.19
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.13769    | 0.13769    | 0.13769    |   0.0 |  0.92
Other   |            | 0.01208    |            |       |  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:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  128014 ave 128014 max 128014 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128014
Ave neighs/atom = 64.007
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 = 312.653629365124, Press = 4.89670587825309
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -27602.927   -27602.927   -27684.411   -27684.411    315.35403    315.35403    23737.347    23737.347   -208.53337   -208.53337 
   25000   -27608.948   -27608.948   -27687.761   -27687.761    305.01258    305.01258     23714.92     23714.92    1074.1901    1074.1901 
Loop time of 15.4761 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.583 ns/day, 4.299 hours/ns, 64.616 timesteps/s
61.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.189     | 15.189     | 15.189     |   0.0 | 98.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.068308   | 0.068308   | 0.068308   |   0.0 |  0.44
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.20657    | 0.20657    | 0.20657    |   0.0 |  1.33
Other   |            | 0.01223    |            |       |  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:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  128042 ave 128042 max 128042 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128042
Ave neighs/atom = 64.021
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 = 312.563569855594, Press = 3.05715499516223
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -27608.948   -27608.948   -27687.761   -27687.761    305.01258    305.01258     23714.92     23714.92    1074.1901    1074.1901 
   26000   -27605.334   -27605.334   -27685.334   -27685.334    309.60784    309.60784    23714.046    23714.046    1247.8269    1247.8269 
Loop time of 15.2479 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.666 ns/day, 4.236 hours/ns, 65.583 timesteps/s
63.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.007     | 15.007     | 15.007     |   0.0 | 98.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.069369   | 0.069369   | 0.069369   |   0.0 |  0.45
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.15898    | 0.15898    | 0.15898    |   0.0 |  1.04
Other   |            | 0.01259    |            |       |  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:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  128058 ave 128058 max 128058 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128058
Ave neighs/atom = 64.029
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 = 312.568771924101, Press = 1.25805408353613
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -27605.334   -27605.334   -27685.334   -27685.334    309.60784    309.60784    23714.046    23714.046    1247.8269    1247.8269 
   27000    -27599.17    -27599.17   -27682.871   -27682.871    323.93263    323.93263    23727.469    23727.469    933.76999    933.76999 
Loop time of 16.2833 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.306 ns/day, 4.523 hours/ns, 61.413 timesteps/s
58.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.995     | 15.995     | 15.995     |   0.0 | 98.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.068041   | 0.068041   | 0.068041   |   0.0 |  0.42
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.20743    | 0.20743    | 0.20743    |   0.0 |  1.27
Other   |            | 0.01238    |            |       |  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:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  128038 ave 128038 max 128038 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128038
Ave neighs/atom = 64.019
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 = 312.668976684901, Press = 0.527346011010352
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000    -27599.17    -27599.17   -27682.871   -27682.871    323.93263    323.93263    23727.469    23727.469    933.76999    933.76999 
   28000   -27604.726   -27604.726   -27684.776   -27684.776    309.79906    309.79906    23714.603    23714.603    1288.9078    1288.9078 
Loop time of 18.9504 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.559 ns/day, 5.264 hours/ns, 52.769 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.643     | 18.643     | 18.643     |   0.0 | 98.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.02741    | 0.02741    | 0.02741    |   0.0 |  0.14
Output  | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 |   0.0 |  0.00
Modify  | 0.24766    | 0.24766    | 0.24766    |   0.0 |  1.31
Other   |            | 0.03228    |            |       |  0.17

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:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  128032 ave 128032 max 128032 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128032
Ave neighs/atom = 64.016
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 = 312.773264942304, Press = -0.435942334685217
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -27604.726   -27604.726   -27684.776   -27684.776    309.79906    309.79906    23714.603    23714.603    1288.9078    1288.9078 
   29000   -27603.555   -27603.555   -27684.852   -27684.852    314.62885    314.62885    23689.642    23689.642    3176.7699    3176.7699 
Loop time of 18.2451 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.736 ns/day, 5.068 hours/ns, 54.809 timesteps/s
51.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.018     | 18.018     | 18.018     |   0.0 | 98.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047829   | 0.047829   | 0.047829   |   0.0 |  0.26
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.16685    | 0.16685    | 0.16685    |   0.0 |  0.91
Other   |            | 0.0124     |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4118 ave 4118 max 4118 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:  128044 ave 128044 max 128044 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128044
Ave neighs/atom = 64.022
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 = 312.878373662277, Press = -2.14784092637155
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -27603.555   -27603.555   -27684.852   -27684.852    314.62885    314.62885    23689.642    23689.642    3176.7699    3176.7699 
   30000   -27603.483   -27603.483   -27685.674   -27685.674    318.08711    318.08711    23703.444    23703.444    2159.1665    2159.1665 
Loop time of 16.4148 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.264 ns/day, 4.560 hours/ns, 60.921 timesteps/s
57.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.137     | 16.137     | 16.137     |   0.0 | 98.31
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038358   | 0.038358   | 0.038358   |   0.0 |  0.23
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.22692    | 0.22692    | 0.22692    |   0.0 |  1.38
Other   |            | 0.01211    |            |       |  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:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  128060 ave 128060 max 128060 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128060
Ave neighs/atom = 64.03
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 = 312.900071581805, Press = -3.2943963597639
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -27603.483   -27603.483   -27685.674   -27685.674    318.08711    318.08711    23703.444    23703.444    2159.1665    2159.1665 
   31000   -27606.346   -27606.346   -27687.796   -27687.796    315.21995    315.21995    23723.429    23723.429    354.50024    354.50024 
Loop time of 20.2852 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.259 ns/day, 5.635 hours/ns, 49.297 timesteps/s
46.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.08      | 20.08      | 20.08      |   0.0 | 98.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.027226   | 0.027226   | 0.027226   |   0.0 |  0.13
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.14584    | 0.14584    | 0.14584    |   0.0 |  0.72
Other   |            | 0.03251    |            |       |  0.16

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:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  128038 ave 128038 max 128038 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128038
Ave neighs/atom = 64.019
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 = 312.917103967995, Press = -2.06015517818188
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -27606.346   -27606.346   -27687.796   -27687.796    315.21995    315.21995    23723.429    23723.429    354.50024    354.50024 
   32000   -27605.458   -27605.458   -27686.404   -27686.404    313.26836    313.26836    23730.553    23730.553    39.729053    39.729053 
Loop time of 21.5457 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.010 ns/day, 5.985 hours/ns, 46.413 timesteps/s
43.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.3       | 21.3       | 21.3       |   0.0 | 98.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.067476   | 0.067476   | 0.067476   |   0.0 |  0.31
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.14581    | 0.14581    | 0.14581    |   0.0 |  0.68
Other   |            | 0.03203    |            |       |  0.15

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:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  128018 ave 128018 max 128018 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128018
Ave neighs/atom = 64.009
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 = 312.889912713483, Press = -1.64471921953221
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -27605.458   -27605.458   -27686.404   -27686.404    313.26836    313.26836    23730.553    23730.553    39.729053    39.729053 
   33000   -27601.715   -27601.715   -27684.084   -27684.084    318.77631    318.77631    23747.349    23747.349   -928.27214   -928.27214 
Loop time of 21.0151 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.111 ns/day, 5.838 hours/ns, 47.585 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    | 20.729     | 20.729     | 20.729     |   0.0 | 98.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.087298   | 0.087298   | 0.087298   |   0.0 |  0.42
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.18696    | 0.18696    | 0.18696    |   0.0 |  0.89
Other   |            | 0.01216    |            |       |  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:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  128036 ave 128036 max 128036 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128036
Ave neighs/atom = 64.018
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 = 312.804592019111, Press = -1.53123348056282
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000   -27601.715   -27601.715   -27684.084   -27684.084    318.77631    318.77631    23747.349    23747.349   -928.27214   -928.27214 
   34000   -27604.218   -27604.218   -27685.589   -27685.589    314.91206    314.91206    23760.536    23760.536   -2176.6377   -2176.6377 
Loop time of 22.0462 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.919 ns/day, 6.124 hours/ns, 45.359 timesteps/s
44.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.752     | 21.752     | 21.752     |   0.0 | 98.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.068452   | 0.068452   | 0.068452   |   0.0 |  0.31
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.19305    | 0.19305    | 0.19305    |   0.0 |  0.88
Other   |            | 0.03294    |            |       |  0.15

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:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  128034 ave 128034 max 128034 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128034
Ave neighs/atom = 64.017
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.843755890605, Press = -1.26704000929494
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   34000   -27604.218   -27604.218   -27685.589   -27685.589    314.91206    314.91206    23760.536    23760.536   -2176.6377   -2176.6377 
   35000   -27603.825   -27603.825   -27683.944   -27683.944    310.07001    310.07001    23765.988    23765.988   -2463.2752   -2463.2752 
Loop time of 21.6859 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.984 ns/day, 6.024 hours/ns, 46.113 timesteps/s
46.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.333     | 21.333     | 21.333     |   0.0 | 98.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10929    | 0.10929    | 0.10929    |   0.0 |  0.50
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.21114    | 0.21114    | 0.21114    |   0.0 |  0.97
Other   |            | 0.03287    |            |       |  0.15

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:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  128038 ave 128038 max 128038 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128038
Ave neighs/atom = 64.019
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
23732.488755549

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0