# 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 3.3040000051260003*${_u_distance}
variable latticeconst_converted equal 3.3040000051260003*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  3.304000005126
Lattice spacing in x,y,z = 3.304 3.304 3.304
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (33.04 33.04 33.04)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  create_atoms CPU = 0.000218868 secs

variable mass_converted equal 180.9479*${_u_mass}
variable mass_converted equal 180.9479*1

# specify which KIM Model to use
pair_style    kim EAM_Dynamo_RaveloGermannGuerrero_2013Ta1_Ta__MO_816821594689_000
pair_coeff    * * Ta
mass          1 ${mass_converted}
mass          1 180.9479

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 36067.8386318726    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 36067.8386318726/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 36067.8386318726/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 36067.8386318726/(1*1*${_u_distance})
variable      V0_metal equal 36067.8386318726/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 36067.8386318726*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 36067.8386318726 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 = 7.3
  ghost atom cutoff = 7.3
  binsize = 3.65, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.3
      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   -16119.085   -16119.085       -16200       -16200       313.15       313.15    36067.839    36067.839     2396.222     2396.222 
    1000   -16037.702   -16037.702    -16114.77    -16114.77    298.26366    298.26366    36151.613    36151.613    525.84274    525.84274 
Loop time of 5.91041 on 1 procs for 1000 steps with 2000 atoms

Performance: 14.618 ns/day, 1.642 hours/ns, 169.193 timesteps/s
50.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.6135     | 5.6135     | 5.6135     |   0.0 | 94.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.044135   | 0.044135   | 0.044135   |   0.0 |  0.75
Output  | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 |   0.0 |  0.00
Modify  | 0.18203    | 0.18203    | 0.18203    |   0.0 |  3.08
Other   |            | 0.07074    |            |       |  1.20

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:  176000 ave 176000 max 176000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 176000
Ave neighs/atom = 88
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   -16037.702   -16037.702    -16114.77    -16114.77    298.26366    298.26366    36151.613    36151.613    525.84274    525.84274 
    2000   -16034.064   -16034.064   -16123.746   -16123.746    347.07713    347.07713    36214.635    36214.635   -2542.1217   -2542.1217 
Loop time of 6.30691 on 1 procs for 1000 steps with 2000 atoms

Performance: 13.699 ns/day, 1.752 hours/ns, 158.556 timesteps/s
50.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 6.1496     | 6.1496     | 6.1496     |   0.0 | 97.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.024256   | 0.024256   | 0.024256   |   0.0 |  0.38
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.12233    | 0.12233    | 0.12233    |   0.0 |  1.94
Other   |            | 0.01067    |            |       |  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:  175886 ave 175886 max 175886 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 175886
Ave neighs/atom = 87.943
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   -16034.064   -16034.064   -16123.746   -16123.746    347.07713    347.07713    36214.635    36214.635   -2542.1217   -2542.1217 
    3000   -16038.808   -16038.808   -16118.442   -16118.442    308.19128    308.19128    36186.363    36186.363   -1362.5512   -1362.5512 
Loop time of 6.31472 on 1 procs for 1000 steps with 2000 atoms

Performance: 13.682 ns/day, 1.754 hours/ns, 158.360 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    | 6.0668     | 6.0668     | 6.0668     |   0.0 | 96.07
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.074296   | 0.074296   | 0.074296   |   0.0 |  1.18
Output  | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 |   0.0 |  0.00
Modify  | 0.16282    | 0.16282    | 0.16282    |   0.0 |  2.58
Other   |            | 0.01076    |            |       |  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:  174916 ave 174916 max 174916 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 174916
Ave neighs/atom = 87.458
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   -16038.808   -16038.808   -16118.442   -16118.442    308.19128    308.19128    36186.363    36186.363   -1362.5512   -1362.5512 
    4000    -16036.96    -16036.96   -16117.546   -16117.546    311.87908    311.87908    36173.857    36173.857   -682.83562   -682.83562 
Loop time of 6.32674 on 1 procs for 1000 steps with 2000 atoms

Performance: 13.656 ns/day, 1.757 hours/ns, 158.059 timesteps/s
49.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 6.1087     | 6.1087     | 6.1087     |   0.0 | 96.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.064336   | 0.064336   | 0.064336   |   0.0 |  1.02
Output  | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 |   0.0 |  0.00
Modify  | 0.14286    | 0.14286    | 0.14286    |   0.0 |  2.26
Other   |            | 0.01075    |            |       |  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:  175104 ave 175104 max 175104 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 175104
Ave neighs/atom = 87.552
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    -16036.96    -16036.96   -16117.546   -16117.546    311.87908    311.87908    36173.857    36173.857   -682.83562   -682.83562 
    5000   -16038.084   -16038.084   -16120.488   -16120.488    318.91391    318.91391    36150.854    36150.854    661.68754    661.68754 
Loop time of 6.28551 on 1 procs for 1000 steps with 2000 atoms

Performance: 13.746 ns/day, 1.746 hours/ns, 159.096 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    | 6.1088     | 6.1088     | 6.1088     |   0.0 | 97.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.023995   | 0.023995   | 0.023995   |   0.0 |  0.38
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.12203    | 0.12203    | 0.12203    |   0.0 |  1.94
Other   |            | 0.03067    |            |       |  0.49

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:  175322 ave 175322 max 175322 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 175322
Ave neighs/atom = 87.661
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 = 317.716341892968, Press = 26.1053942595269
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   -16038.084   -16038.084   -16120.488   -16120.488    318.91391    318.91391    36150.854    36150.854    661.68754    661.68754 
    6000   -16038.189   -16038.189    -16123.96    -16123.96    331.94273    331.94273    36154.089    36154.089    349.79754    349.79754 
Loop time of 6.27934 on 1 procs for 1000 steps with 2000 atoms

Performance: 13.759 ns/day, 1.744 hours/ns, 159.252 timesteps/s
49.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 6.0186     | 6.0186     | 6.0186     |   0.0 | 95.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.044122   | 0.044122   | 0.044122   |   0.0 |  0.70
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.20589    | 0.20589    | 0.20589    |   0.0 |  3.28
Other   |            | 0.01069    |            |       |  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:  175756 ave 175756 max 175756 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 175756
Ave neighs/atom = 87.878
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 = 312.846114803023, Press = -31.8267754486957
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   -16038.189   -16038.189    -16123.96    -16123.96    331.94273    331.94273    36154.089    36154.089    349.79754    349.79754 
    7000    -16040.24    -16040.24    -16126.56    -16126.56    334.06736    334.06736    36175.976    36175.976   -711.62263   -711.62263 
Loop time of 6.3432 on 1 procs for 1000 steps with 2000 atoms

Performance: 13.621 ns/day, 1.762 hours/ns, 157.649 timesteps/s
49.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 6.0813     | 6.0813     | 6.0813     |   0.0 | 95.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.064835   | 0.064835   | 0.064835   |   0.0 |  1.02
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.18632    | 0.18632    | 0.18632    |   0.0 |  2.94
Other   |            | 0.01074    |            |       |  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:  175590 ave 175590 max 175590 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 175590
Ave neighs/atom = 87.795
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 = 312.266281881667, Press = -16.2370207999666
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    -16040.24    -16040.24    -16126.56    -16126.56    334.06736    334.06736    36175.976    36175.976   -711.62263   -711.62263 
    8000    -16042.44    -16042.44   -16119.446   -16119.446    298.02105    298.02105    36172.331    36172.331   -596.93582   -596.93582 
Loop time of 6.25642 on 1 procs for 1000 steps with 2000 atoms

Performance: 13.810 ns/day, 1.738 hours/ns, 159.836 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    | 6.0151     | 6.0151     | 6.0151     |   0.0 | 96.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.02396    | 0.02396    | 0.02396    |   0.0 |  0.38
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.18656    | 0.18656    | 0.18656    |   0.0 |  2.98
Other   |            | 0.03078    |            |       |  0.49

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:  175374 ave 175374 max 175374 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 175374
Ave neighs/atom = 87.687
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 = 311.75227128973, Press = -1.60556195414375
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    -16042.44    -16042.44   -16119.446   -16119.446    298.02105    298.02105    36172.331    36172.331   -596.93582   -596.93582 
    9000   -16037.509   -16037.509   -16114.026   -16114.026    296.13095    296.13095    36126.652    36126.652    1839.9655    1839.9655 
Loop time of 6.31136 on 1 procs for 1000 steps with 2000 atoms

Performance: 13.690 ns/day, 1.753 hours/ns, 158.445 timesteps/s
49.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 6.1092     | 6.1092     | 6.1092     |   0.0 | 96.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.023946   | 0.023946   | 0.023946   |   0.0 |  0.38
Output  | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 |   0.0 |  0.00
Modify  | 0.16731    | 0.16731    | 0.16731    |   0.0 |  2.65
Other   |            | 0.01087    |            |       |  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:  175266 ave 175266 max 175266 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 175266
Ave neighs/atom = 87.633
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 = 311.941515953593, Press = -2.4407055538563
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   -16037.509   -16037.509   -16114.026   -16114.026    296.13095    296.13095    36126.652    36126.652    1839.9655    1839.9655 
   10000   -16036.524   -16036.524    -16116.82    -16116.82    310.75437    310.75437    36094.687    36094.687    3603.6749    3603.6749 
Loop time of 6.28055 on 1 procs for 1000 steps with 2000 atoms

Performance: 13.757 ns/day, 1.745 hours/ns, 159.222 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    | 6.0088     | 6.0088     | 6.0088     |   0.0 | 95.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.043996   | 0.043996   | 0.043996   |   0.0 |  0.70
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.21584    | 0.21584    | 0.21584    |   0.0 |  3.44
Other   |            | 0.01191    |            |       |  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:  176140 ave 176140 max 176140 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 176140
Ave neighs/atom = 88.07
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 = 312.647655676059, Press = -16.0836353313622
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   -16036.524   -16036.524    -16116.82    -16116.82    310.75437    310.75437    36094.687    36094.687    3603.6749    3603.6749 
   11000    -16035.86    -16035.86   -16119.113   -16119.113     322.1994     322.1994    36198.869    36198.869   -1851.6302   -1851.6302 
Loop time of 6.31576 on 1 procs for 1000 steps with 2000 atoms

Performance: 13.680 ns/day, 1.754 hours/ns, 158.334 timesteps/s
49.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 6.1549     | 6.1549     | 6.1549     |   0.0 | 97.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.024026   | 0.024026   | 0.024026   |   0.0 |  0.38
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.12614    | 0.12614    | 0.12614    |   0.0 |  2.00
Other   |            | 0.01063    |            |       |  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:  177074 ave 177074 max 177074 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 177074
Ave neighs/atom = 88.537
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 = 312.465398704485, Press = -10.0664495776582
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    -16035.86    -16035.86   -16119.113   -16119.113     322.1994     322.1994    36198.869    36198.869   -1851.6302   -1851.6302 
   12000    -16036.25    -16036.25   -16116.558   -16116.558    310.80058    310.80058    36192.424    36192.424   -1544.0771   -1544.0771 
Loop time of 6.40448 on 1 procs for 1000 steps with 2000 atoms

Performance: 13.491 ns/day, 1.779 hours/ns, 156.141 timesteps/s
49.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 6.1123     | 6.1123     | 6.1123     |   0.0 | 95.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.084313   | 0.084313   | 0.084313   |   0.0 |  1.32
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.19696    | 0.19696    | 0.19696    |   0.0 |  3.08
Other   |            | 0.01087    |            |       |  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:  174866 ave 174866 max 174866 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 174866
Ave neighs/atom = 87.433
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 = 312.64788607444, Press = -3.33915110008938
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    -16036.25    -16036.25   -16116.558   -16116.558    310.80058    310.80058    36192.424    36192.424   -1544.0771   -1544.0771 
   13000   -16039.043   -16039.043    -16121.95    -16121.95    320.85924    320.85924      36178.6      36178.6   -1045.8629   -1045.8629 
Loop time of 6.24741 on 1 procs for 1000 steps with 2000 atoms

Performance: 13.830 ns/day, 1.735 hours/ns, 160.066 timesteps/s
49.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.9893     | 5.9893     | 5.9893     |   0.0 | 95.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.061154   | 0.061154   | 0.061154   |   0.0 |  0.98
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.12634    | 0.12634    | 0.12634    |   0.0 |  2.02
Other   |            | 0.07062    |            |       |  1.13

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:  175094 ave 175094 max 175094 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 175094
Ave neighs/atom = 87.547
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 = 312.651547112156, Press = 0.951421243299663
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   -16039.043   -16039.043    -16121.95    -16121.95    320.85924    320.85924      36178.6      36178.6   -1045.8629   -1045.8629 
   14000   -16035.568   -16035.568   -16118.418   -16118.418    320.63523    320.63523    36153.918    36153.918    433.44019    433.44019 
Loop time of 4.85741 on 1 procs for 1000 steps with 2000 atoms

Performance: 17.787 ns/day, 1.349 hours/ns, 205.871 timesteps/s
64.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 4.6469     | 4.6469     | 4.6469     |   0.0 | 95.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04365    | 0.04365    | 0.04365    |   0.0 |  0.90
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.15624    | 0.15624    | 0.15624    |   0.0 |  3.22
Other   |            | 0.01055    |            |       |  0.22

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:  175238 ave 175238 max 175238 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 175238
Ave neighs/atom = 87.619
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 = 312.937059132283, Press = -0.869120079360395
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   -16035.568   -16035.568   -16118.418   -16118.418    320.63523    320.63523    36153.918    36153.918    433.44019    433.44019 
   15000   -16038.149   -16038.149   -16119.414   -16119.414    314.50332    314.50332    36120.569    36120.569     2165.713     2165.713 
Loop time of 6.2117 on 1 procs for 1000 steps with 2000 atoms

Performance: 13.909 ns/day, 1.725 hours/ns, 160.986 timesteps/s
51.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.9575     | 5.9575     | 5.9575     |   0.0 | 95.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.084298   | 0.084298   | 0.084298   |   0.0 |  1.36
Output  | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 |   0.0 |  0.00
Modify  | 0.15902    | 0.15902    | 0.15902    |   0.0 |  2.56
Other   |            | 0.01083    |            |       |  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:  175510 ave 175510 max 175510 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 175510
Ave neighs/atom = 87.755
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.084997707592, Press = -3.12520588250643
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   -16038.149   -16038.149   -16119.414   -16119.414    314.50332    314.50332    36120.569    36120.569     2165.713     2165.713 
   16000    -16039.16    -16039.16   -16120.765   -16120.765    315.81885    315.81885    36165.799    36165.799   -367.99169   -367.99169 
Loop time of 6.14925 on 1 procs for 1000 steps with 2000 atoms

Performance: 14.050 ns/day, 1.708 hours/ns, 162.621 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    | 5.9101     | 5.9101     | 5.9101     |   0.0 | 96.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.064025   | 0.064025   | 0.064025   |   0.0 |  1.04
Output  | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 |   0.0 |  0.00
Modify  | 0.16444    | 0.16444    | 0.16444    |   0.0 |  2.67
Other   |            | 0.01069    |            |       |  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:  176160 ave 176160 max 176160 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 176160
Ave neighs/atom = 88.08
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.313603170343, Press = -7.41053615225407
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    -16039.16    -16039.16   -16120.765   -16120.765    315.81885    315.81885    36165.799    36165.799   -367.99169   -367.99169 
   17000   -16036.959   -16036.959   -16119.377   -16119.377    318.96685    318.96685    36210.724    36210.724   -2526.1036   -2526.1036 
Loop time of 5.64115 on 1 procs for 1000 steps with 2000 atoms

Performance: 15.316 ns/day, 1.567 hours/ns, 177.269 timesteps/s
55.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.3599     | 5.3599     | 5.3599     |   0.0 | 95.01
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.083747   | 0.083747   | 0.083747   |   0.0 |  1.48
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.18691    | 0.18691    | 0.18691    |   0.0 |  3.31
Other   |            | 0.01059    |            |       |  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:  175420 ave 175420 max 175420 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 175420
Ave neighs/atom = 87.71
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.326693587621, Press = -2.18717611075019
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   -16036.959   -16036.959   -16119.377   -16119.377    318.96685    318.96685    36210.724    36210.724   -2526.1036   -2526.1036 
   18000   -16040.203   -16040.203   -16120.911   -16120.911    312.34513    312.34513    36179.427    36179.427   -1023.3313   -1023.3313 
Loop time of 5.14181 on 1 procs for 1000 steps with 2000 atoms

Performance: 16.803 ns/day, 1.428 hours/ns, 194.484 timesteps/s
61.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 4.939      | 4.939      | 4.939      |   0.0 | 96.06
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.024429   | 0.024429   | 0.024429   |   0.0 |  0.48
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.1477     | 0.1477     | 0.1477     |   0.0 |  2.87
Other   |            | 0.03062    |            |       |  0.60

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:  174576 ave 174576 max 174576 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 174576
Ave neighs/atom = 87.288
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.152020296055, Press = 0.501552657193349
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   -16040.203   -16040.203   -16120.911   -16120.911    312.34513    312.34513    36179.427    36179.427   -1023.3313   -1023.3313 
   19000   -16034.305   -16034.305     -16119.2     -16119.2    328.55067    328.55067    36154.261    36154.261    448.74086    448.74086 
Loop time of 6.25935 on 1 procs for 1000 steps with 2000 atoms

Performance: 13.803 ns/day, 1.739 hours/ns, 159.761 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    | 6.0882     | 6.0882     | 6.0882     |   0.0 | 97.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.043813   | 0.043813   | 0.043813   |   0.0 |  0.70
Output  | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 |   0.0 |  0.00
Modify  | 0.11664    | 0.11664    | 0.11664    |   0.0 |  1.86
Other   |            | 0.01068    |            |       |  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:  175300 ave 175300 max 175300 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 175300
Ave neighs/atom = 87.65
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.091194643186, Press = -0.390111076562549
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   -16034.305   -16034.305     -16119.2     -16119.2    328.55067    328.55067    36154.261    36154.261    448.74086    448.74086 
   20000   -16038.879   -16038.879   -16120.741   -16120.741    316.81439    316.81439    36159.685    36159.685    90.295122    90.295122 
Loop time of 4.23825 on 1 procs for 1000 steps with 2000 atoms

Performance: 20.386 ns/day, 1.177 hours/ns, 235.947 timesteps/s
74.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 4.0974     | 4.0974     | 4.0974     |   0.0 | 96.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.023904   | 0.023904   | 0.023904   |   0.0 |  0.56
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.10631    | 0.10631    | 0.10631    |   0.0 |  2.51
Other   |            | 0.0106     |            |       |  0.25

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:  175784 ave 175784 max 175784 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 175784
Ave neighs/atom = 87.892
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.051779332639, Press = -0.700277087591191
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   -16038.879   -16038.879   -16120.741   -16120.741    316.81439    316.81439    36159.685    36159.685    90.295122    90.295122 
   21000   -16037.362   -16037.362   -16118.927   -16118.927    315.66709    315.66709     36156.39     36156.39    411.09767    411.09767 
Loop time of 4.9833 on 1 procs for 1000 steps with 2000 atoms

Performance: 17.338 ns/day, 1.384 hours/ns, 200.670 timesteps/s
64.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 4.833      | 4.833      | 4.833      |   0.0 | 96.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.024124   | 0.024124   | 0.024124   |   0.0 |  0.48
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.10535    | 0.10535    | 0.10535    |   0.0 |  2.11
Other   |            | 0.02083    |            |       |  0.42

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:  175710 ave 175710 max 175710 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 175710
Ave neighs/atom = 87.855
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.010846978293, Press = -0.609083736414417
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   -16037.362   -16037.362   -16118.927   -16118.927    315.66709    315.66709     36156.39     36156.39    411.09767    411.09767 
   22000   -16037.411   -16037.411   -16118.465   -16118.465    313.68857    313.68857    36139.701    36139.701    1127.2246    1127.2246 
Loop time of 5.30792 on 1 procs for 1000 steps with 2000 atoms

Performance: 16.278 ns/day, 1.474 hours/ns, 188.398 timesteps/s
60.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.0408     | 5.0408     | 5.0408     |   0.0 | 94.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.063034   | 0.063034   | 0.063034   |   0.0 |  1.19
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.1933     | 0.1933     | 0.1933     |   0.0 |  3.64
Other   |            | 0.01075    |            |       |  0.20

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:  175866 ave 175866 max 175866 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 175866
Ave neighs/atom = 87.933
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 = 312.908249563968, Press = -1.54358600361035
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   -16037.411   -16037.411   -16118.465   -16118.465    313.68857    313.68857    36139.701    36139.701    1127.2246    1127.2246 
   23000   -16039.664   -16039.664   -16119.364   -16119.364    308.44631    308.44631    36177.145    36177.145   -979.84839   -979.84839 
Loop time of 4.80005 on 1 procs for 1000 steps with 2000 atoms

Performance: 18.000 ns/day, 1.333 hours/ns, 208.331 timesteps/s
65.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 4.6586     | 4.6586     | 4.6586     |   0.0 | 97.05
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.024015   | 0.024015   | 0.024015   |   0.0 |  0.50
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.10668    | 0.10668    | 0.10668    |   0.0 |  2.22
Other   |            | 0.01068    |            |       |  0.22

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:  175974 ave 175974 max 175974 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 175974
Ave neighs/atom = 87.987
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.010118040581, Press = -3.57734925027568
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   -16039.664   -16039.664   -16119.364   -16119.364    308.44631    308.44631    36177.145    36177.145   -979.84839   -979.84839 
   24000   -16040.003   -16040.003   -16118.332   -16118.332     303.1414     303.1414    36226.137    36226.137   -3499.4273   -3499.4273 
Loop time of 5.22835 on 1 procs for 1000 steps with 2000 atoms

Performance: 16.525 ns/day, 1.452 hours/ns, 191.265 timesteps/s
60.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.0673     | 5.0673     | 5.0673     |   0.0 | 96.92
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.023919   | 0.023919   | 0.023919   |   0.0 |  0.46
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.1266     | 0.1266     | 0.1266     |   0.0 |  2.42
Other   |            | 0.01055    |            |       |  0.20

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:  175492 ave 175492 max 175492 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 175492
Ave neighs/atom = 87.746
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 = 312.992160929317, Press = -0.79010206424965
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   -16040.003   -16040.003   -16118.332   -16118.332     303.1414     303.1414    36226.137    36226.137   -3499.4273   -3499.4273 
   25000   -16040.305   -16040.305    -16119.62    -16119.62    306.95838    306.95838    36164.023    36164.023   -256.32908   -256.32908 
Loop time of 5.53937 on 1 procs for 1000 steps with 2000 atoms

Performance: 15.597 ns/day, 1.539 hours/ns, 180.526 timesteps/s
57.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.2927     | 5.2927     | 5.2927     |   0.0 | 95.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.054202   | 0.054202   | 0.054202   |   0.0 |  0.98
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.18157    | 0.18157    | 0.18157    |   0.0 |  3.28
Other   |            | 0.01088    |            |       |  0.20

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:  174594 ave 174594 max 174594 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 174594
Ave neighs/atom = 87.297
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 = 312.862363925444, Press = 1.63054377035766
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   -16040.305   -16040.305    -16119.62    -16119.62    306.95838    306.95838    36164.023    36164.023   -256.32908   -256.32908 
   26000   -16037.027   -16037.027   -16118.763   -16118.763     316.3266     316.3266    36157.841    36157.841     229.3001     229.3001 
Loop time of 4.61888 on 1 procs for 1000 steps with 2000 atoms

Performance: 18.706 ns/day, 1.283 hours/ns, 216.503 timesteps/s
68.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 4.4379     | 4.4379     | 4.4379     |   0.0 | 96.08
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.063438   | 0.063438   | 0.063438   |   0.0 |  1.37
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.087087   | 0.087087   | 0.087087   |   0.0 |  1.89
Other   |            | 0.03046    |            |       |  0.66

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:  175772 ave 175772 max 175772 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 175772
Ave neighs/atom = 87.886
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 = 312.896185580929, Press = -0.721035304556213
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   -16037.027   -16037.027   -16118.763   -16118.763     316.3266     316.3266    36157.841    36157.841     229.3001     229.3001 
   27000   -16041.355   -16041.355   -16120.411   -16120.411    305.95636    305.95636    36157.438    36157.438    139.76449    139.76449 
Loop time of 5.8479 on 1 procs for 1000 steps with 2000 atoms

Performance: 14.775 ns/day, 1.624 hours/ns, 171.001 timesteps/s
53.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.6541     | 5.6541     | 5.6541     |   0.0 | 96.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.043664   | 0.043664   | 0.043664   |   0.0 |  0.75
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.13957    | 0.13957    | 0.13957    |   0.0 |  2.39
Other   |            | 0.01054    |            |       |  0.18

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:  175728 ave 175728 max 175728 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 175728
Ave neighs/atom = 87.864
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 = 312.84609039064, Press = -1.53799956897252
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   -16041.355   -16041.355   -16120.411   -16120.411    305.95636    305.95636    36157.438    36157.438    139.76449    139.76449 
   28000   -16036.601   -16036.601   -16120.287   -16120.287    323.87544    323.87544    36179.668    36179.668   -997.71563   -997.71563 
Loop time of 5.85927 on 1 procs for 1000 steps with 2000 atoms

Performance: 14.746 ns/day, 1.628 hours/ns, 170.670 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    | 5.6376     | 5.6376     | 5.6376     |   0.0 | 96.22
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.023951   | 0.023951   | 0.023951   |   0.0 |  0.41
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.18699    | 0.18699    | 0.18699    |   0.0 |  3.19
Other   |            | 0.01071    |            |       |  0.18

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:  175528 ave 175528 max 175528 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 175528
Ave neighs/atom = 87.764
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 = 312.773398677186, Press = -1.36426368533939
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   -16036.601   -16036.601   -16120.287   -16120.287    323.87544    323.87544    36179.668    36179.668   -997.71563   -997.71563 
   29000    -16039.41    -16039.41   -16117.794   -16117.794    303.35313    303.35313    36191.887    36191.887   -1697.8075   -1697.8075 
Loop time of 5.37456 on 1 procs for 1000 steps with 2000 atoms

Performance: 16.076 ns/day, 1.493 hours/ns, 186.062 timesteps/s
59.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.1929     | 5.1929     | 5.1929     |   0.0 | 96.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.043847   | 0.043847   | 0.043847   |   0.0 |  0.82
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.1073     | 0.1073     | 0.1073     |   0.0 |  2.00
Other   |            | 0.03052    |            |       |  0.57

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:  175442 ave 175442 max 175442 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 175442
Ave neighs/atom = 87.721
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 = 312.737408369561, Press = -0.308982791181861
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    -16039.41    -16039.41   -16117.794   -16117.794    303.35313    303.35313    36191.887    36191.887   -1697.8075   -1697.8075 
   30000   -16035.368   -16035.368   -16118.542   -16118.542    321.89208    321.89208    36160.262    36160.262    34.845383    34.845383 
Loop time of 6.22424 on 1 procs for 1000 steps with 2000 atoms

Performance: 13.881 ns/day, 1.729 hours/ns, 160.662 timesteps/s
50.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.9839     | 5.9839     | 5.9839     |   0.0 | 96.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.023997   | 0.023997   | 0.023997   |   0.0 |  0.39
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.18563    | 0.18563    | 0.18563    |   0.0 |  2.98
Other   |            | 0.03072    |            |       |  0.49

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:  175206 ave 175206 max 175206 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 175206
Ave neighs/atom = 87.603
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 = 312.752027436156, Press = 1.48712105311043
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   -16035.368   -16035.368   -16118.542   -16118.542    321.89208    321.89208    36160.262    36160.262    34.845383    34.845383 
   31000   -16040.155   -16040.155   -16117.005   -16117.005    297.41918    297.41918     36108.08     36108.08    2750.0141    2750.0141 
Loop time of 5.89778 on 1 procs for 1000 steps with 2000 atoms

Performance: 14.650 ns/day, 1.638 hours/ns, 169.555 timesteps/s
53.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.6966     | 5.6966     | 5.6966     |   0.0 | 96.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.044005   | 0.044005   | 0.044005   |   0.0 |  0.75
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.12639    | 0.12639    | 0.12639    |   0.0 |  2.14
Other   |            | 0.03073    |            |       |  0.52

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:  175622 ave 175622 max 175622 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 175622
Ave neighs/atom = 87.811
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 = 312.771831084853, Press = 0.264288684510924
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   -16040.155   -16040.155   -16117.005   -16117.005    297.41918    297.41918     36108.08     36108.08    2750.0141    2750.0141 
   32000    -16039.58    -16039.58   -16118.084   -16118.084    303.81985    303.81985    36137.898    36137.898    1176.9068    1176.9068 
Loop time of 4.72669 on 1 procs for 1000 steps with 2000 atoms

Performance: 18.279 ns/day, 1.313 hours/ns, 211.565 timesteps/s
67.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 4.6036     | 4.6036     | 4.6036     |   0.0 | 97.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.024698   | 0.024698   | 0.024698   |   0.0 |  0.52
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.087878   | 0.087878   | 0.087878   |   0.0 |  1.86
Other   |            | 0.01052    |            |       |  0.22

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:  176386 ave 176386 max 176386 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 176386
Ave neighs/atom = 88.193
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 = 312.836659459667, Press = -1.54537126547453
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    -16039.58    -16039.58   -16118.084   -16118.084    303.81985    303.81985    36137.898    36137.898    1176.9068    1176.9068 
   33000   -16037.104   -16037.104   -16118.708   -16118.708    315.81609    315.81609    36174.024    36174.024   -573.33589   -573.33589 
Loop time of 5.41682 on 1 procs for 1000 steps with 2000 atoms

Performance: 15.950 ns/day, 1.505 hours/ns, 184.610 timesteps/s
58.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.1951     | 5.1951     | 5.1951     |   0.0 | 95.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.023893   | 0.023893   | 0.023893   |   0.0 |  0.44
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.16716    | 0.16716    | 0.16716    |   0.0 |  3.09
Other   |            | 0.03066    |            |       |  0.57

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:  176016 ave 176016 max 176016 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 176016
Ave neighs/atom = 88.008
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 = 312.872696171906, Press = -1.00057361260156
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   -16037.104   -16037.104   -16118.708   -16118.708    315.81609    315.81609    36174.024    36174.024   -573.33589   -573.33589 
   34000   -16037.524   -16037.524    -16118.71    -16118.71    314.19639    314.19639    36172.638    36172.638   -668.17836   -668.17836 
Loop time of 4.82433 on 1 procs for 1000 steps with 2000 atoms

Performance: 17.909 ns/day, 1.340 hours/ns, 207.283 timesteps/s
65.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 4.6274     | 4.6274     | 4.6274     |   0.0 | 95.92
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039939   | 0.039939   | 0.039939   |   0.0 |  0.83
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.1464     | 0.1464     | 0.1464     |   0.0 |  3.03
Other   |            | 0.01052    |            |       |  0.22

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:  175496 ave 175496 max 175496 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 175496
Ave neighs/atom = 87.748
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 = 312.936417696173, Press = -0.749123578777836
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   -16037.524   -16037.524    -16118.71    -16118.71    314.19639    314.19639    36172.638    36172.638   -668.17836   -668.17836 
   35000   -16037.652   -16037.652   -16119.001   -16119.001     314.8304     314.8304    36162.056    36162.056   -69.378758   -69.378758 
Loop time of 4.82858 on 1 procs for 1000 steps with 2000 atoms

Performance: 17.893 ns/day, 1.341 hours/ns, 207.100 timesteps/s
65.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 4.5862     | 4.5862     | 4.5862     |   0.0 | 94.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041696   | 0.041696   | 0.041696   |   0.0 |  0.86
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.18988    | 0.18988    | 0.18988    |   0.0 |  3.93
Other   |            | 0.01077    |            |       |  0.22

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:  175584 ave 175584 max 175584 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 175584
Ave neighs/atom = 87.792
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
36161.5463046914

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0