# 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 3.1399998813867573*${_u_distance}
variable latticeconst_converted equal 3.1399998813867573*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  3.13999988138676
Lattice spacing in x,y,z = 3.14 3.14 3.14
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (31.4 31.4 31.4)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  create_atoms CPU = 0.000247002 secs

variable mass_converted equal 183.84*${_u_mass}
variable mass_converted equal 183.84*1

# specify which KIM Model to use
pair_style    kim EAM_Dynamo_BonnyGrigorev1Terentyev_2017_W__MO_234187151804_000
pair_coeff    * * W
mass          1 ${mass_converted}
mass          1 183.84

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 30959.1404915628    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 30959.1404915628/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 30959.1404915628/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 30959.1404915628/(1*1*${_u_distance})
variable      V0_metal equal 30959.1404915628/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 30959.1404915628*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 30959.1404915628 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 253.15*${_u_temperature}
variable temp_converted equal 253.15*1
variable Tdamp_converted equal 0.1*${_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 253.15 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 253.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 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  "253.15 - 0.2"
variable      T_up  equal  "253.15 + 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 = 7.46044
  ghost atom cutoff = 7.46044
  binsize = 3.73022, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.46044
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -17734.548   -17734.548    -17799.96    -17799.96       253.15       253.15     30959.14     30959.14    2256.7632    2256.7632 
    1000   -17683.349   -17683.349    -17747.52    -17747.52    248.34964    248.34964    31155.321    31155.321    1547.9866    1547.9866 
Loop time of 13.3735 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.461 ns/day, 3.715 hours/ns, 74.775 timesteps/s
37.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.999     | 12.999     | 12.999     |   0.0 | 97.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.085455   | 0.085455   | 0.085455   |   0.0 |  0.64
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.27708    | 0.27708    | 0.27708    |   0.0 |  2.07
Other   |            | 0.01146    |            |       |  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:  224000 ave 224000 max 224000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224000
Ave neighs/atom = 112
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -17683.349   -17683.349    -17747.52    -17747.52    248.34964    248.34964    31155.321    31155.321    1547.9866    1547.9866 
    2000   -17676.497   -17676.497   -17744.039   -17744.039     261.3964     261.3964    31186.412    31186.412   -488.22903   -488.22903 
Loop time of 13.167 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.562 ns/day, 3.657 hours/ns, 75.948 timesteps/s
39.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.851     | 12.851     | 12.851     |   0.0 | 97.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025241   | 0.025241   | 0.025241   |   0.0 |  0.19
Output  | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 |   0.0 |  0.00
Modify  | 0.23926    | 0.23926    | 0.23926    |   0.0 |  1.82
Other   |            | 0.05145    |            |       |  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:  224000 ave 224000 max 224000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224000
Ave neighs/atom = 112
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -17676.497   -17676.497   -17744.039   -17744.039     261.3964     261.3964    31186.412    31186.412   -488.22903   -488.22903 
    3000   -17680.268   -17680.268   -17746.385   -17746.385    255.87945    255.87945    31203.772    31203.772   -4062.3376   -4062.3376 
Loop time of 13.4871 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.406 ns/day, 3.746 hours/ns, 74.145 timesteps/s
38.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.164     | 13.164     | 13.164     |   0.0 | 97.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.085189   | 0.085189   | 0.085189   |   0.0 |  0.63
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.20622    | 0.20622    | 0.20622    |   0.0 |  1.53
Other   |            | 0.03138    |            |       |  0.23

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:  224000 ave 224000 max 224000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224000
Ave neighs/atom = 112
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -17680.268   -17680.268   -17746.385   -17746.385    255.87945    255.87945    31203.772    31203.772   -4062.3376   -4062.3376 
    4000   -17680.761   -17680.761   -17744.923   -17744.923    248.31281    248.31281    31166.641    31166.641    595.24026    595.24026 
Loop time of 12.9366 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.679 ns/day, 3.593 hours/ns, 77.300 timesteps/s
40.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.553     | 12.553     | 12.553     |   0.0 | 97.04
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.065291   | 0.065291   | 0.065291   |   0.0 |  0.50
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.26678    | 0.26678    | 0.26678    |   0.0 |  2.06
Other   |            | 0.05134    |            |       |  0.40

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:  224000 ave 224000 max 224000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224000
Ave neighs/atom = 112
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -17680.761   -17680.761   -17744.923   -17744.923    248.31281    248.31281    31166.641    31166.641    595.24026    595.24026 
    5000   -17677.667   -17677.667   -17744.171   -17744.171    257.37529    257.37529    31196.905    31196.905   -2587.0894   -2587.0894 
Loop time of 13.2319 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.530 ns/day, 3.676 hours/ns, 75.575 timesteps/s
39.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.959     | 12.959     | 12.959     |   0.0 | 97.94
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025411   | 0.025411   | 0.025411   |   0.0 |  0.19
Output  | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 |   0.0 |  0.00
Modify  | 0.21653    | 0.21653    | 0.21653    |   0.0 |  1.64
Other   |            | 0.03113    |            |       |  0.24

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:  224000 ave 224000 max 224000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224000
Ave neighs/atom = 112
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 = 257.275424991299, Press = -312.595593355375
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -17677.667   -17677.667   -17744.171   -17744.171    257.37529    257.37529    31196.905    31196.905   -2587.0894   -2587.0894 
    6000   -17680.852   -17680.852   -17745.358   -17745.358    249.64369    249.64369    31184.379    31184.379   -1135.1777   -1135.1777 
Loop time of 13.2185 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.536 ns/day, 3.672 hours/ns, 75.651 timesteps/s
39.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.852     | 12.852     | 12.852     |   0.0 | 97.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.065362   | 0.065362   | 0.065362   |   0.0 |  0.49
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.22954    | 0.22954    | 0.22954    |   0.0 |  1.74
Other   |            | 0.07143    |            |       |  0.54

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:  224000 ave 224000 max 224000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224000
Ave neighs/atom = 112
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 = 251.660610506556, Press = -26.7662654950926
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -17680.852   -17680.852   -17745.358   -17745.358    249.64369    249.64369    31184.379    31184.379   -1135.1777   -1135.1777 
    7000   -17679.326   -17679.326    -17744.06    -17744.06    250.52685    250.52685    31157.995    31157.995    1913.5183    1913.5183 
Loop time of 12.0704 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.158 ns/day, 3.353 hours/ns, 82.847 timesteps/s
42.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 11.785     | 11.785     | 11.785     |   0.0 | 97.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.085086   | 0.085086   | 0.085086   |   0.0 |  0.70
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.16864    | 0.16864    | 0.16864    |   0.0 |  1.40
Other   |            | 0.03122    |            |       |  0.26

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:  224000 ave 224000 max 224000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224000
Ave neighs/atom = 112
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 = 252.394149142267, Press = -20.8630354172141
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -17679.326   -17679.326    -17744.06    -17744.06    250.52685    250.52685    31157.995    31157.995    1913.5183    1913.5183 
    8000   -17680.509   -17680.509   -17745.669   -17745.669    252.17734    252.17734    31172.917    31172.917   -580.99802   -580.99802 
Loop time of 12.9836 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.655 ns/day, 3.607 hours/ns, 77.020 timesteps/s
40.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.707     | 12.707     | 12.707     |   0.0 | 97.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.035114   | 0.035114   | 0.035114   |   0.0 |  0.27
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.20973    | 0.20973    | 0.20973    |   0.0 |  1.62
Other   |            | 0.03142    |            |       |  0.24

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:  224000 ave 224000 max 224000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224000
Ave neighs/atom = 112
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 = 252.098772069338, Press = -7.60407296717327
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -17680.509   -17680.509   -17745.669   -17745.669    252.17734    252.17734    31172.917    31172.917   -580.99802   -580.99802 
    9000   -17678.514   -17678.514   -17743.474   -17743.474    251.40221    251.40221    31166.981    31166.981     1430.977     1430.977 
Loop time of 13.0804 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.605 ns/day, 3.633 hours/ns, 76.450 timesteps/s
40.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.754     | 12.754     | 12.754     |   0.0 | 97.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.06544    | 0.06544    | 0.06544    |   0.0 |  0.50
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.20976    | 0.20976    | 0.20976    |   0.0 |  1.60
Other   |            | 0.05133    |            |       |  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:  224000 ave 224000 max 224000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224000
Ave neighs/atom = 112
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 = 252.517545519975, Press = -16.8260476485933
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -17678.514   -17678.514   -17743.474   -17743.474    251.40221    251.40221    31166.981    31166.981     1430.977     1430.977 
   10000   -17680.166   -17680.166   -17745.993   -17745.993    254.75427    254.75427    31140.584    31140.584    4209.4395    4209.4395 
Loop time of 12.2711 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.041 ns/day, 3.409 hours/ns, 81.493 timesteps/s
42.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 11.94      | 11.94      | 11.94      |   0.0 | 97.31
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.045029   | 0.045029   | 0.045029   |   0.0 |  0.37
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.25426    | 0.25426    | 0.25426    |   0.0 |  2.07
Other   |            | 0.03131    |            |       |  0.26

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:  224000 ave 224000 max 224000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224000
Ave neighs/atom = 112
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 = 252.474791953287, Press = 1.97595246640262
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -17680.166   -17680.166   -17745.993   -17745.993    254.75427    254.75427    31140.584    31140.584    4209.4395    4209.4395 
   11000   -17681.665   -17681.665   -17744.881   -17744.881    244.65315    244.65315    31165.907    31165.907    1447.1939    1447.1939 
Loop time of 13.0253 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.633 ns/day, 3.618 hours/ns, 76.774 timesteps/s
39.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.68      | 12.68      | 12.68      |   0.0 | 97.35
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.065308   | 0.065308   | 0.065308   |   0.0 |  0.50
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.23828    | 0.23828    | 0.23828    |   0.0 |  1.83
Other   |            | 0.04126    |            |       |  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:  224000 ave 224000 max 224000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224000
Ave neighs/atom = 112
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 = 252.377629746235, Press = -4.16127478330785
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -17681.665   -17681.665   -17744.881   -17744.881    244.65315    244.65315    31165.907    31165.907    1447.1939    1447.1939 
   12000    -17679.72    -17679.72   -17745.638   -17745.638    255.10687    255.10687    31179.664    31179.664   -803.60809   -803.60809 
Loop time of 11.8942 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.264 ns/day, 3.304 hours/ns, 84.074 timesteps/s
43.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 11.688     | 11.688     | 11.688     |   0.0 | 98.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.044967   | 0.044967   | 0.044967   |   0.0 |  0.38
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.13015    | 0.13015    | 0.13015    |   0.0 |  1.09
Other   |            | 0.03118    |            |       |  0.26

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:  224000 ave 224000 max 224000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224000
Ave neighs/atom = 112
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 = 252.429991283227, Press = -2.12289404125026
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000    -17679.72    -17679.72   -17745.638   -17745.638    255.10687    255.10687    31179.664    31179.664   -803.60809   -803.60809 
   13000   -17677.358   -17677.358   -17743.893   -17743.893     257.5001     257.5001      31171.1      31171.1    1164.4089    1164.4089 
Loop time of 12.8745 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.711 ns/day, 3.576 hours/ns, 77.673 timesteps/s
40.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.61      | 12.61      | 12.61      |   0.0 | 97.94
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.044928   | 0.044928   | 0.044928   |   0.0 |  0.35
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.20891    | 0.20891    | 0.20891    |   0.0 |  1.62
Other   |            | 0.01113    |            |       |  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:  224000 ave 224000 max 224000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224000
Ave neighs/atom = 112
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 = 252.465727522209, Press = -4.24742895249791
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -17677.358   -17677.358   -17743.893   -17743.893     257.5001     257.5001      31171.1      31171.1    1164.4089    1164.4089 
   14000   -17681.642   -17681.642   -17745.181   -17745.181    245.90157    245.90157    31160.821    31160.821    1654.7929    1654.7929 
Loop time of 11.1873 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.723 ns/day, 3.108 hours/ns, 89.387 timesteps/s
45.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 10.942     | 10.942     | 10.942     |   0.0 | 97.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.044611   | 0.044611   | 0.044611   |   0.0 |  0.40
Output  | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 |   0.0 |  0.00
Modify  | 0.18926    | 0.18926    | 0.18926    |   0.0 |  1.69
Other   |            | 0.01096    |            |       |  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:  224000 ave 224000 max 224000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224000
Ave neighs/atom = 112
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 = 252.624191731886, Press = -0.488956624544607
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -17681.642   -17681.642   -17745.181   -17745.181    245.90157    245.90157    31160.821    31160.821    1654.7929    1654.7929 
   15000    -17673.85    -17673.85   -17743.734   -17743.734    270.45982    270.45982    31158.107    31158.107    3513.1416    3513.1416 
Loop time of 11.2011 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.714 ns/day, 3.111 hours/ns, 89.277 timesteps/s
46.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 10.966     | 10.966     | 10.966     |   0.0 | 97.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.063373   | 0.063373   | 0.063373   |   0.0 |  0.57
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.16036    | 0.16036    | 0.16036    |   0.0 |  1.43
Other   |            | 0.01118    |            |       |  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:  224000 ave 224000 max 224000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224000
Ave neighs/atom = 112
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 = 252.901672053312, Press = -3.24095572013537
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000    -17673.85    -17673.85   -17743.734   -17743.734    270.45982    270.45982    31158.107    31158.107    3513.1416    3513.1416 
   16000   -17679.913   -17679.913   -17745.336   -17745.336    253.19297    253.19297    31172.053    31172.053    245.67683    245.67683 
Loop time of 10.7554 on 1 procs for 1000 steps with 2000 atoms

Performance: 8.033 ns/day, 2.988 hours/ns, 92.977 timesteps/s
48.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 10.46      | 10.46      | 10.46      |   0.0 | 97.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.054857   | 0.054857   | 0.054857   |   0.0 |  0.51
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.16956    | 0.16956    | 0.16956    |   0.0 |  1.58
Other   |            | 0.07121    |            |       |  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:  224000 ave 224000 max 224000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224000
Ave neighs/atom = 112
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 = 252.888640993869, Press = -9.48180323101604
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -17679.913   -17679.913   -17745.336   -17745.336    253.19297    253.19297    31172.053    31172.053    245.67683    245.67683 
   17000   -17680.812   -17680.812   -17747.623   -17747.623    258.56582    258.56582    31135.269    31135.269    4534.9038    4534.9038 
Loop time of 10.7899 on 1 procs for 1000 steps with 2000 atoms

Performance: 8.007 ns/day, 2.997 hours/ns, 92.679 timesteps/s
47.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 10.543     | 10.543     | 10.543     |   0.0 | 97.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.044849   | 0.044849   | 0.044849   |   0.0 |  0.42
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.19142    | 0.19142    | 0.19142    |   0.0 |  1.77
Other   |            | 0.01108    |            |       |  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:  224000 ave 224000 max 224000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224000
Ave neighs/atom = 112
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 = 252.87826244455, Press = -1.23596467132693
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -17680.812   -17680.812   -17747.623   -17747.623    258.56582    258.56582    31135.269    31135.269    4534.9038    4534.9038 
   18000   -17677.766   -17677.766    -17744.82    -17744.82    259.50609    259.50609    31158.298    31158.298    2185.8015    2185.8015 
Loop time of 11.4931 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.518 ns/day, 3.193 hours/ns, 87.009 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    | 11.228     | 11.228     | 11.228     |   0.0 | 97.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.044567   | 0.044567   | 0.044567   |   0.0 |  0.39
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.20976    | 0.20976    | 0.20976    |   0.0 |  1.83
Other   |            | 0.01108    |            |       |  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:  224000 ave 224000 max 224000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224000
Ave neighs/atom = 112
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 = 252.835651152797, Press = -1.63241724296548
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -17677.766   -17677.766    -17744.82    -17744.82    259.50609    259.50609    31158.298    31158.298    2185.8015    2185.8015 
   19000   -17683.588   -17683.588   -17748.465   -17748.465     251.0779     251.0779    31159.393    31159.393   -270.08374   -270.08374 
Loop time of 12.188 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.089 ns/day, 3.386 hours/ns, 82.048 timesteps/s
42.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 11.922     | 11.922     | 11.922     |   0.0 | 97.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.065096   | 0.065096   | 0.065096   |   0.0 |  0.53
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.18937    | 0.18937    | 0.18937    |   0.0 |  1.55
Other   |            | 0.01118    |            |       |  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:  224000 ave 224000 max 224000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224000
Ave neighs/atom = 112
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 = 252.749516291536, Press = -0.472281727990963
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -17683.588   -17683.588   -17748.465   -17748.465     251.0779     251.0779    31159.393    31159.393   -270.08374   -270.08374 
   20000   -17679.079   -17679.079   -17745.386   -17745.386    256.61387    256.61387    31187.487    31187.487   -650.42414   -650.42414 
Loop time of 11.8572 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.287 ns/day, 3.294 hours/ns, 84.337 timesteps/s
44.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 11.709     | 11.709     | 11.709     |   0.0 | 98.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.044757   | 0.044757   | 0.044757   |   0.0 |  0.38
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.091793   | 0.091793   | 0.091793   |   0.0 |  0.77
Other   |            | 0.01125    |            |       |  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:  224000 ave 224000 max 224000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224000
Ave neighs/atom = 112
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 = 252.683661936155, Press = -1.94299035831049
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -17679.079   -17679.079   -17745.386   -17745.386    256.61387    256.61387    31187.487    31187.487   -650.42414   -650.42414 
   21000   -17679.976   -17679.976   -17744.778   -17744.778    250.78938    250.78938    31158.699    31158.699     2227.612     2227.612 
Loop time of 11.7219 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.371 ns/day, 3.256 hours/ns, 85.311 timesteps/s
44.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 11.506     | 11.506     | 11.506     |   0.0 | 98.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.024915   | 0.024915   | 0.024915   |   0.0 |  0.21
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.17994    | 0.17994    | 0.17994    |   0.0 |  1.54
Other   |            | 0.01135    |            |       |  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:  224000 ave 224000 max 224000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224000
Ave neighs/atom = 112
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 = 252.61540091639, Press = -3.49618815185071
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -17679.976   -17679.976   -17744.778   -17744.778    250.78938    250.78938    31158.699    31158.699     2227.612     2227.612 
   22000   -17679.687   -17679.687   -17743.942   -17743.942    248.67499    248.67499    31160.606    31160.606    1595.8417    1595.8417 
Loop time of 12.1729 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.098 ns/day, 3.381 hours/ns, 82.150 timesteps/s
43.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 11.966     | 11.966     | 11.966     |   0.0 | 98.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.024783   | 0.024783   | 0.024783   |   0.0 |  0.20
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.13051    | 0.13051    | 0.13051    |   0.0 |  1.07
Other   |            | 0.0514     |            |       |  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:  224000 ave 224000 max 224000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224000
Ave neighs/atom = 112
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 = 252.698806425446, Press = -0.499079804402813
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -17679.687   -17679.687   -17743.942   -17743.942    248.67499    248.67499    31160.606    31160.606    1595.8417    1595.8417 
   23000   -17676.988   -17676.988   -17743.237   -17743.237    256.39321    256.39321    31172.384    31172.384     980.6465     980.6465 
Loop time of 11.3633 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.603 ns/day, 3.156 hours/ns, 88.003 timesteps/s
45.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 11.151     | 11.151     | 11.151     |   0.0 | 98.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.044746   | 0.044746   | 0.044746   |   0.0 |  0.39
Output  | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 |   0.0 |  0.00
Modify  | 0.13679    | 0.13679    | 0.13679    |   0.0 |  1.20
Other   |            | 0.03119    |            |       |  0.27

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:  224000 ave 224000 max 224000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224000
Ave neighs/atom = 112
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 = 252.762078424535, Press = -2.74256291996409
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -17676.988   -17676.988   -17743.237   -17743.237    256.39321    256.39321    31172.384    31172.384     980.6465     980.6465 
   24000   -17680.856   -17680.856   -17744.762   -17744.762    247.32273    247.32273    31168.333    31168.333    739.77203    739.77203 
Loop time of 11.5759 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.464 ns/day, 3.216 hours/ns, 86.386 timesteps/s
44.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 11.301     | 11.301     | 11.301     |   0.0 | 97.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.044902   | 0.044902   | 0.044902   |   0.0 |  0.39
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.17914    | 0.17914    | 0.17914    |   0.0 |  1.55
Other   |            | 0.05127    |            |       |  0.44

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:  224000 ave 224000 max 224000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224000
Ave neighs/atom = 112
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 = 252.907123247676, Press = 1.25964048829894
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -17680.856   -17680.856   -17744.762   -17744.762    247.32273    247.32273    31168.333    31168.333    739.77203    739.77203 
   25000   -17679.068   -17679.068   -17744.022   -17744.022    251.37539    251.37539    31203.334    31203.334   -2359.4479   -2359.4479 
Loop time of 11.1125 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.775 ns/day, 3.087 hours/ns, 89.989 timesteps/s
46.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 10.887     | 10.887     | 10.887     |   0.0 | 97.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.06467    | 0.06467    | 0.06467    |   0.0 |  0.58
Output  | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 |   0.0 |  0.00
Modify  | 0.12963    | 0.12963    | 0.12963    |   0.0 |  1.17
Other   |            | 0.03118    |            |       |  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:  224000 ave 224000 max 224000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224000
Ave neighs/atom = 112
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 = 252.955299803789, Press = -3.50632214421076
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -17679.068   -17679.068   -17744.022   -17744.022    251.37539    251.37539    31203.334    31203.334   -2359.4479   -2359.4479 
   26000    -17679.19    -17679.19   -17745.323   -17745.323    255.94212    255.94212     31160.09     31160.09    1675.0265    1675.0265 
Loop time of 11.6228 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.434 ns/day, 3.229 hours/ns, 86.038 timesteps/s
45.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 11.316     | 11.316     | 11.316     |   0.0 | 97.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.065072   | 0.065072   | 0.065072   |   0.0 |  0.56
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.23009    | 0.23009    | 0.23009    |   0.0 |  1.98
Other   |            | 0.01128    |            |       |  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:  224002 ave 224002 max 224002 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224002
Ave neighs/atom = 112.001
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 = 252.973124994088, Press = -1.3770569248413
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000    -17679.19    -17679.19   -17745.323   -17745.323    255.94212    255.94212     31160.09     31160.09    1675.0265    1675.0265 
   27000   -17679.179   -17679.179   -17743.881   -17743.881    250.40501    250.40501    31203.373    31203.373   -3271.5516   -3271.5516 
Loop time of 9.98832 on 1 procs for 1000 steps with 2000 atoms

Performance: 8.650 ns/day, 2.775 hours/ns, 100.117 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    | 9.7236     | 9.7236     | 9.7236     |   0.0 | 97.35
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.06458    | 0.06458    | 0.06458    |   0.0 |  0.65
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.16901    | 0.16901    | 0.16901    |   0.0 |  1.69
Other   |            | 0.0311     |            |       |  0.31

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:  224000 ave 224000 max 224000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224000
Ave neighs/atom = 112
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 = 252.917501583378, Press = -2.50730998814092
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -17679.179   -17679.179   -17743.881   -17743.881    250.40501    250.40501    31203.373    31203.373   -3271.5516   -3271.5516 
   28000   -17677.266   -17677.266   -17743.931   -17743.931    258.00135    258.00135    31163.393    31163.393    2116.7433    2116.7433 
Loop time of 11.4115 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.571 ns/day, 3.170 hours/ns, 87.631 timesteps/s
45.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 11.144     | 11.144     | 11.144     |   0.0 | 97.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.085164   | 0.085164   | 0.085164   |   0.0 |  0.75
Output  | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 |   0.0 |  0.00
Modify  | 0.17039    | 0.17039    | 0.17039    |   0.0 |  1.49
Other   |            | 0.01184    |            |       |  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:  224000 ave 224000 max 224000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224000
Ave neighs/atom = 112
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 = 252.89437337301, Press = 0.0817696975565088
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -17677.266   -17677.266   -17743.931   -17743.931    258.00135    258.00135    31163.393    31163.393    2116.7433    2116.7433 
   29000   -17679.961   -17679.961   -17744.824   -17744.824    251.02627    251.02627    31204.138    31204.138   -3389.1268   -3389.1268 
Loop time of 12.0391 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.177 ns/day, 3.344 hours/ns, 83.063 timesteps/s
43.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 11.652     | 11.652     | 11.652     |   0.0 | 96.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10552    | 0.10552    | 0.10552    |   0.0 |  0.88
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.25049    | 0.25049    | 0.25049    |   0.0 |  2.08
Other   |            | 0.03139    |            |       |  0.26

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:  224000 ave 224000 max 224000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224000
Ave neighs/atom = 112
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 = 252.896624141645, Press = -2.80065440580345
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -17679.961   -17679.961   -17744.824   -17744.824    251.02627    251.02627    31204.138    31204.138   -3389.1268   -3389.1268 
   30000   -17678.785   -17678.785    -17743.92    -17743.92    252.07706    252.07706    31158.186    31158.186     2807.281     2807.281 
Loop time of 10.9574 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.885 ns/day, 3.044 hours/ns, 91.262 timesteps/s
47.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 10.632     | 10.632     | 10.632     |   0.0 | 97.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.064827   | 0.064827   | 0.064827   |   0.0 |  0.59
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.18908    | 0.18908    | 0.18908    |   0.0 |  1.73
Other   |            | 0.07135    |            |       |  0.65

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:  224000 ave 224000 max 224000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224000
Ave neighs/atom = 112
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 = 252.915477504186, Press = -0.896899590153582
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -17678.785   -17678.785    -17743.92    -17743.92    252.07706    252.07706    31158.186    31158.186     2807.281     2807.281 
   31000    -17679.95    -17679.95   -17745.946   -17745.946     255.4095     255.4095    31156.545    31156.545    1638.4929    1638.4929 
Loop time of 11.2804 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.659 ns/day, 3.133 hours/ns, 88.649 timesteps/s
45.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 11.014     | 11.014     | 11.014     |   0.0 | 97.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.024828   | 0.024828   | 0.024828   |   0.0 |  0.22
Output  | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 |   0.0 |  0.00
Modify  | 0.23019    | 0.23019    | 0.23019    |   0.0 |  2.04
Other   |            | 0.01118    |            |       |  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:  224000 ave 224000 max 224000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224000
Ave neighs/atom = 112
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 = 252.893916426537, Press = -0.618324143620245
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000    -17679.95    -17679.95   -17745.946   -17745.946     255.4095     255.4095    31156.545    31156.545    1638.4929    1638.4929 
   32000   -17679.933   -17679.933   -17744.671   -17744.671    250.54261    250.54261    31206.906    31206.906   -3493.1474   -3493.1474 
Loop time of 10.2609 on 1 procs for 1000 steps with 2000 atoms

Performance: 8.420 ns/day, 2.850 hours/ns, 97.458 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    | 9.9968     | 9.9968     | 9.9968     |   0.0 | 97.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.043201   | 0.043201   | 0.043201   |   0.0 |  0.42
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.20958    | 0.20958    | 0.20958    |   0.0 |  2.04
Other   |            | 0.01131    |            |       |  0.11

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:  224000 ave 224000 max 224000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224000
Ave neighs/atom = 112
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 = 252.893144215478, Press = -2.14723303199067
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -17679.933   -17679.933   -17744.671   -17744.671    250.54261    250.54261    31206.906    31206.906   -3493.1474   -3493.1474 
   33000   -17681.036   -17681.036   -17746.478   -17746.478    253.26613    253.26613    31195.239    31195.239   -3393.0068   -3393.0068 
Loop time of 10.7583 on 1 procs for 1000 steps with 2000 atoms

Performance: 8.031 ns/day, 2.988 hours/ns, 92.951 timesteps/s
47.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 10.509     | 10.509     | 10.509     |   0.0 | 97.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04467    | 0.04467    | 0.04467    |   0.0 |  0.42
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.19328    | 0.19328    | 0.19328    |   0.0 |  1.80
Other   |            | 0.01115    |            |       |  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:  224000 ave 224000 max 224000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224000
Ave neighs/atom = 112
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 = 252.779037567299, Press = -2.3120289738263
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000   -17681.036   -17681.036   -17746.478   -17746.478    253.26613    253.26613    31195.239    31195.239   -3393.0068   -3393.0068 
   34000   -17678.913   -17678.913   -17745.844   -17745.844    259.03197    259.03197    31219.008    31219.008   -7085.6714   -7085.6714 
Loop time of 10.2243 on 1 procs for 1000 steps with 2000 atoms

Performance: 8.450 ns/day, 2.840 hours/ns, 97.806 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    | 9.9786     | 9.9786     | 9.9786     |   0.0 | 97.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.044274   | 0.044274   | 0.044274   |   0.0 |  0.43
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.19029    | 0.19029    | 0.19029    |   0.0 |  1.86
Other   |            | 0.01107    |            |       |  0.11

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:  224000 ave 224000 max 224000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224000
Ave neighs/atom = 112
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 = 252.783816564479, Press = -1.39646028269037
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   34000   -17678.913   -17678.913   -17745.844   -17745.844    259.03197    259.03197    31219.008    31219.008   -7085.6714   -7085.6714 
   35000    -17678.67    -17678.67   -17744.743   -17744.743    255.70917    255.70917    31166.559    31166.559    1295.2184    1295.2184 
Loop time of 10.3353 on 1 procs for 1000 steps with 2000 atoms

Performance: 8.360 ns/day, 2.871 hours/ns, 96.756 timesteps/s
49.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 10.121     | 10.121     | 10.121     |   0.0 | 97.92
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.024545   | 0.024545   | 0.024545   |   0.0 |  0.24
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.15881    | 0.15881    | 0.15881    |   0.0 |  1.54
Other   |            | 0.03113    |            |       |  0.30

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:  224000 ave 224000 max 224000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224000
Ave neighs/atom = 112
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 = 252.820437584627, Press = -1.67724850161367
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   35000    -17678.67    -17678.67   -17744.743   -17744.743    255.70917    255.70917    31166.559    31166.559    1295.2184    1295.2184 
   36000    -17679.11    -17679.11   -17745.691   -17745.691     257.6761     257.6761    31209.854    31209.854   -5802.5365   -5802.5365 
Loop time of 10.2617 on 1 procs for 1000 steps with 2000 atoms

Performance: 8.420 ns/day, 2.850 hours/ns, 97.450 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    | 9.9951     | 9.9951     | 9.9951     |   0.0 | 97.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.045247   | 0.045247   | 0.045247   |   0.0 |  0.44
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.21041    | 0.21041    | 0.21041    |   0.0 |  2.05
Other   |            | 0.01096    |            |       |  0.11

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:  224000 ave 224000 max 224000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224000
Ave neighs/atom = 112
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 = 252.912988718368, Press = -0.957551655755844
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   36000    -17679.11    -17679.11   -17745.691   -17745.691     257.6761     257.6761    31209.854    31209.854   -5802.5365   -5802.5365 
   37000   -17680.097   -17680.097   -17746.335   -17746.335    256.34779    256.34779    31167.855    31167.855    180.18002    180.18002 
Loop time of 9.28943 on 1 procs for 1000 steps with 2000 atoms

Performance: 9.301 ns/day, 2.580 hours/ns, 107.649 timesteps/s
55.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 9.0838     | 9.0838     | 9.0838     |   0.0 | 97.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.044396   | 0.044396   | 0.044396   |   0.0 |  0.48
Output  | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 |   0.0 |  0.00
Modify  | 0.15019    | 0.15019    | 0.15019    |   0.0 |  1.62
Other   |            | 0.011      |            |       |  0.12

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:  224000 ave 224000 max 224000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224000
Ave neighs/atom = 112
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_T253.15.out"  else  "print 'not_converged'  file output/vol_T253.15.out"
print '${V}'  file output/vol_T253.15.out
31175.0724561598

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0