# 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 3.884859305620196*${_u_distance}
variable latticeconst_converted equal 3.884859305620196*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.8848593056202
Lattice spacing in x,y,z = 3.88486 3.88486 3.88486
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (38.8486 38.8486 38.8486)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000464916 secs

variable mass_converted equal 106.42*${_u_mass}
variable mass_converted equal 106.42*1

# specify which KIM Model to use
pair_style    kim EAM_Dynamo_HaleWongZimmerman_2008PairHybrid_PdAgH__MO_104806802344_005
pair_coeff    * * Pd
mass          1 ${mass_converted}
mass          1 106.42

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 58630.8087599152    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 58630.8087599152/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 58630.8087599152/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 58630.8087599152/(1*1*${_u_distance})
variable      V0_metal equal 58630.8087599152/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 58630.8087599152*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 58630.8087599152 Angstroms^3

# set the time step to 0.001 picoseconds
variable timestep_converted equal 0.001*${_u_time}
variable timestep_converted equal 0.001*1
timestep ${timestep_converted}
timestep 0.001

variable temp_converted equal 313.15*${_u_temperature}
variable temp_converted equal 313.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 313.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 0 1

# compute the time averages of pressure, temperature, and volume, respectively
# ignore the first 5000 timesteps
variable      etotal_metal equal etotal/${_u_energy}
variable      etotal_metal equal etotal/1
variable      pe_metal equal pe/${_u_energy}
variable      pe_metal equal pe/1
variable      T_metal equal temp/${_u_temperature}
variable      T_metal equal temp/1
variable      V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V_metal equal vol/(1*${_u_distance}*${_u_distance})
variable      V_metal equal vol/(1*1*${_u_distance})
variable      V_metal equal vol/(1*1*1)
variable      P_metal equal press/${_u_pressure}
variable      P_metal equal press/1
fix           avgmyTemp  all ave/time 5 20 100 v_T_metal  ave running start 5000
fix           avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000
fix           avgmyVol   all ave/time 5 20 100 v_V_metal   ave running start 5000

# extract fix quantities into variables so they can be used in if-else logic later.
variable      T equal f_avgmyTemp
variable      P equal f_avgmyPress
variable      V equal f_avgmyVol

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "313.15 - 0.2"
variable      T_up  equal  "313.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -15479.828   -15479.828   -15641.698   -15641.698       313.15       313.15    58630.809    58630.809    2948.8738    2948.8738 
    1000   -15296.938   -15296.938   -15464.317   -15464.317    323.80639    323.80639    59333.019    59333.019    751.28504    751.28504 
Loop time of 22.2659 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.880 ns/day, 6.185 hours/ns, 44.912 timesteps/s
47.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.809     | 21.809     | 21.809     |   0.0 | 97.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094589   | 0.094589   | 0.094589   |   0.0 |  0.42
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.32076    | 0.32076    | 0.32076    |   0.0 |  1.44
Other   |            | 0.04175    |            |       |  0.19

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  560000 ave 560000 max 560000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 560000
Ave neighs/atom = 140
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -15296.938   -15296.938   -15464.317   -15464.317    323.80639    323.80639    59333.019    59333.019    751.28504    751.28504 
    2000   -15316.501   -15316.501   -15472.929   -15472.929    302.61991    302.61991    59381.597    59381.597   -2079.3346   -2079.3346 
Loop time of 25.8185 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.346 ns/day, 7.172 hours/ns, 38.732 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    | 25.342     | 25.342     | 25.342     |   0.0 | 98.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092941   | 0.092941   | 0.092941   |   0.0 |  0.36
Output  | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 |   0.0 |  0.00
Modify  | 0.34185    | 0.34185    | 0.34185    |   0.0 |  1.32
Other   |            | 0.04137    |            |       |  0.16

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8152 ave 8152 max 8152 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:  561274 ave 561274 max 561274 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 561274
Ave neighs/atom = 140.319
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -15316.501   -15316.501   -15472.929   -15472.929    302.61991    302.61991    59381.597    59381.597   -2079.3346   -2079.3346 
    3000    -15311.01    -15311.01    -15471.82    -15471.82    311.09784    311.09784    59372.131    59372.131   -1511.2763   -1511.2763 
Loop time of 27.7946 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.109 ns/day, 7.721 hours/ns, 35.978 timesteps/s
41.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.25      | 27.25      | 27.25      |   0.0 | 98.04
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.075953   | 0.075953   | 0.075953   |   0.0 |  0.27
Output  | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 |   0.0 |  0.00
Modify  | 0.42576    | 0.42576    | 0.42576    |   0.0 |  1.53
Other   |            | 0.04312    |            |       |  0.16

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8147 ave 8147 max 8147 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:  560680 ave 560680 max 560680 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 560680
Ave neighs/atom = 140.17
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000    -15311.01    -15311.01    -15471.82    -15471.82    311.09784    311.09784    59372.131    59372.131   -1511.2763   -1511.2763 
    4000   -15309.304   -15309.304   -15474.898   -15474.898    320.35346    320.35346    59324.122    59324.122   -71.868239   -71.868239 
Loop time of 26.5604 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.253 ns/day, 7.378 hours/ns, 37.650 timesteps/s
42.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.953     | 25.953     | 25.953     |   0.0 | 97.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.087463   | 0.087463   | 0.087463   |   0.0 |  0.33
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.43733    | 0.43733    | 0.43733    |   0.0 |  1.65
Other   |            | 0.08245    |            |       |  0.31

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8153 ave 8153 max 8153 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:  560902 ave 560902 max 560902 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 560902
Ave neighs/atom = 140.226
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -15309.304   -15309.304   -15474.898   -15474.898    320.35346    320.35346    59324.122    59324.122   -71.868239   -71.868239 
    5000   -15311.691   -15311.691   -15474.186   -15474.186    314.35893    314.35893    59305.251    59305.251    426.35229    426.35229 
Loop time of 24.6053 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.511 ns/day, 6.835 hours/ns, 40.642 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    | 24.186     | 24.186     | 24.186     |   0.0 | 98.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15409    | 0.15409    | 0.15409    |   0.0 |  0.63
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.22284    | 0.22284    | 0.22284    |   0.0 |  0.91
Other   |            | 0.0426     |            |       |  0.17

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8143 ave 8143 max 8143 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:  560926 ave 560926 max 560926 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 560926
Ave neighs/atom = 140.232
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 = 313.968067005692, Press = -12.2430842066547
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -15311.691   -15311.691   -15474.186   -15474.186    314.35893    314.35893    59305.251    59305.251    426.35229    426.35229 
    6000   -15310.665   -15310.665   -15473.166   -15473.166    314.36954    314.36954    59348.124    59348.124   -853.13274   -853.13274 
Loop time of 24.675 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.502 ns/day, 6.854 hours/ns, 40.527 timesteps/s
44.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.055     | 24.055     | 24.055     |   0.0 | 97.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13395    | 0.13395    | 0.13395    |   0.0 |  0.54
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.44409    | 0.44409    | 0.44409    |   0.0 |  1.80
Other   |            | 0.04174    |            |       |  0.17

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8148 ave 8148 max 8148 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:  561154 ave 561154 max 561154 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 561154
Ave neighs/atom = 140.288
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 = 312.932108251068, Press = 1.47819139154041
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -15310.665   -15310.665   -15473.166   -15473.166    314.36954    314.36954    59348.124    59348.124   -853.13274   -853.13274 
    7000   -15315.037   -15315.037   -15475.117   -15475.117    309.68451    309.68451    59277.256    59277.256    1372.2086    1372.2086 
Loop time of 24.8819 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.472 ns/day, 6.912 hours/ns, 40.190 timesteps/s
44.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.321     | 24.321     | 24.321     |   0.0 | 97.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13131    | 0.13131    | 0.13131    |   0.0 |  0.53
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.38754    | 0.38754    | 0.38754    |   0.0 |  1.56
Other   |            | 0.04165    |            |       |  0.17

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8156 ave 8156 max 8156 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:  560906 ave 560906 max 560906 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 560906
Ave neighs/atom = 140.226
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 = 313.312340235654, Press = -27.1868376133549
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -15315.037   -15315.037   -15475.117   -15475.117    309.68451    309.68451    59277.256    59277.256    1372.2086    1372.2086 
    8000   -15309.168   -15309.168   -15473.651   -15473.651    318.20365    318.20365    59288.021    59288.021    1233.4048    1233.4048 
Loop time of 24.7636 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.489 ns/day, 6.879 hours/ns, 40.382 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    | 24.284     | 24.284     | 24.284     |   0.0 | 98.06
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13343    | 0.13343    | 0.13343    |   0.0 |  0.54
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.30456    | 0.30456    | 0.30456    |   0.0 |  1.23
Other   |            | 0.0416     |            |       |  0.17

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8162 ave 8162 max 8162 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:  561192 ave 561192 max 561192 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 561192
Ave neighs/atom = 140.298
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 = 313.351823708693, Press = 5.42195817022478
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -15309.168   -15309.168   -15473.651   -15473.651    318.20365    318.20365    59288.021    59288.021    1233.4048    1233.4048 
    9000   -15314.103   -15314.103   -15474.749   -15474.749     310.7804     310.7804     59345.51     59345.51   -952.56413   -952.56413 
Loop time of 22.8771 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.777 ns/day, 6.355 hours/ns, 43.712 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    | 22.42      | 22.42      | 22.42      |   0.0 | 98.00
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072834   | 0.072834   | 0.072834   |   0.0 |  0.32
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.3633     | 0.3633     | 0.3633     |   0.0 |  1.59
Other   |            | 0.02133    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8157 ave 8157 max 8157 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:  561040 ave 561040 max 561040 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 561040
Ave neighs/atom = 140.26
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 = 313.410009653512, Press = -2.49122407463782
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -15314.103   -15314.103   -15474.749   -15474.749     310.7804     310.7804     59345.51     59345.51   -952.56413   -952.56413 
   10000   -15308.914   -15308.914   -15471.705   -15471.705    314.93086    314.93086    59340.012    59340.012    -276.1668    -276.1668 
Loop time of 23.2628 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.714 ns/day, 6.462 hours/ns, 42.987 timesteps/s
47.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.761     | 22.761     | 22.761     |   0.0 | 97.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15239    | 0.15239    | 0.15239    |   0.0 |  0.66
Output  | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 |   0.0 |  0.00
Modify  | 0.30832    | 0.30832    | 0.30832    |   0.0 |  1.33
Other   |            | 0.04143    |            |       |  0.18

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8155 ave 8155 max 8155 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:  560890 ave 560890 max 560890 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 560890
Ave neighs/atom = 140.222
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 = 313.596293283577, Press = -1.01054908830161
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -15308.914   -15308.914   -15471.705   -15471.705    314.93086    314.93086    59340.012    59340.012    -276.1668    -276.1668 
   11000   -15310.266   -15310.266   -15471.285   -15471.285    311.50209    311.50209    59289.801    59289.801    1357.1247    1357.1247 
Loop time of 23.405 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.692 ns/day, 6.501 hours/ns, 42.726 timesteps/s
46.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.905     | 22.905     | 22.905     |   0.0 | 97.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093286   | 0.093286   | 0.093286   |   0.0 |  0.40
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.36515    | 0.36515    | 0.36515    |   0.0 |  1.56
Other   |            | 0.04189    |            |       |  0.18

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8146 ave 8146 max 8146 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:  561142 ave 561142 max 561142 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 561142
Ave neighs/atom = 140.286
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 = 313.974469434222, Press = -1.24337361376424
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -15310.266   -15310.266   -15471.285   -15471.285    311.50209    311.50209    59289.801    59289.801    1357.1247    1357.1247 
   12000   -15312.616   -15312.616   -15473.405   -15473.405    311.05835    311.05835    59311.026    59311.026    330.04336    330.04336 
Loop time of 23.54 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.670 ns/day, 6.539 hours/ns, 42.481 timesteps/s
46.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.979     | 22.979     | 22.979     |   0.0 | 97.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13312    | 0.13312    | 0.13312    |   0.0 |  0.57
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.40623    | 0.40623    | 0.40623    |   0.0 |  1.73
Other   |            | 0.02156    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8156 ave 8156 max 8156 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:  561260 ave 561260 max 561260 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 561260
Ave neighs/atom = 140.315
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 314.006759086985, Press = 1.50258547547964
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -15312.616   -15312.616   -15473.405   -15473.405    311.05835    311.05835    59311.026    59311.026    330.04336    330.04336 
   13000   -15307.601   -15307.601   -15470.768   -15470.768    315.65774    315.65774    59339.629    59339.629   -160.77646   -160.77646 
Loop time of 23.1177 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.737 ns/day, 6.422 hours/ns, 43.257 timesteps/s
47.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.656     | 22.656     | 22.656     |   0.0 | 98.00
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073286   | 0.073286   | 0.073286   |   0.0 |  0.32
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.36638    | 0.36638    | 0.36638    |   0.0 |  1.58
Other   |            | 0.02158    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8150 ave 8150 max 8150 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:  560982 ave 560982 max 560982 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 560982
Ave neighs/atom = 140.245
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 314.059883385445, Press = -2.83755122124791
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -15307.601   -15307.601   -15470.768   -15470.768    315.65774    315.65774    59339.629    59339.629   -160.77646   -160.77646 
   14000   -15316.249   -15316.249   -15477.459   -15477.459    311.87212    311.87212    59268.802    59268.802     1437.042     1437.042 
Loop time of 21.9901 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.929 ns/day, 6.108 hours/ns, 45.475 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    | 21.52      | 21.52      | 21.52      |   0.0 | 97.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.063171   | 0.063171   | 0.063171   |   0.0 |  0.29
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.36567    | 0.36567    | 0.36567    |   0.0 |  1.66
Other   |            | 0.04169    |            |       |  0.19

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8167 ave 8167 max 8167 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:  560890 ave 560890 max 560890 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 560890
Ave neighs/atom = 140.222
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 = 313.949270066409, Press = -3.79572797410124
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -15316.249   -15316.249   -15477.459   -15477.459    311.87212    311.87212    59268.802    59268.802     1437.042     1437.042 
   15000   -15311.313   -15311.313    -15474.23    -15474.23    315.17408    315.17408     59323.87     59323.87   -53.161813   -53.161813 
Loop time of 21.2748 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.061 ns/day, 5.910 hours/ns, 47.004 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    | 20.653     | 20.653     | 20.653     |   0.0 | 97.08
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15445    | 0.15445    | 0.15445    |   0.0 |  0.73
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.4256     | 0.4256     | 0.4256     |   0.0 |  2.00
Other   |            | 0.04184    |            |       |  0.20

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8172 ave 8172 max 8172 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:  560908 ave 560908 max 560908 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 560908
Ave neighs/atom = 140.227
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 = 313.739308418584, Press = 2.13618580120742
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -15311.313   -15311.313    -15474.23    -15474.23    315.17408    315.17408     59323.87     59323.87   -53.161813   -53.161813 
   16000   -15308.611   -15308.611   -15471.869   -15471.869    315.83481    315.83481    59367.451    59367.451   -1399.1414   -1399.1414 
Loop time of 19.8413 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.355 ns/day, 5.511 hours/ns, 50.400 timesteps/s
55.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.437     | 19.437     | 19.437     |   0.0 | 97.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13494    | 0.13494    | 0.13494    |   0.0 |  0.68
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.24726    | 0.24726    | 0.24726    |   0.0 |  1.25
Other   |            | 0.0217     |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8163 ave 8163 max 8163 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:  561004 ave 561004 max 561004 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 561004
Ave neighs/atom = 140.251
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 = 313.65853136799, Press = -2.27437316968922
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -15308.611   -15308.611   -15471.869   -15471.869    315.83481    315.83481    59367.451    59367.451   -1399.1414   -1399.1414 
   17000   -15314.726   -15314.726   -15477.297   -15477.297     314.5058     314.5058    59293.514    59293.514    569.96608    569.96608 
Loop time of 20.9653 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.121 ns/day, 5.824 hours/ns, 47.698 timesteps/s
52.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.43      | 20.43      | 20.43      |   0.0 | 97.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11369    | 0.11369    | 0.11369    |   0.0 |  0.54
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.39967    | 0.39967    | 0.39967    |   0.0 |  1.91
Other   |            | 0.02152    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8157 ave 8157 max 8157 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:  560916 ave 560916 max 560916 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 560916
Ave neighs/atom = 140.229
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 = 313.561375037947, Press = -4.94931834505861
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -15314.726   -15314.726   -15477.297   -15477.297     314.5058     314.5058    59293.514    59293.514    569.96608    569.96608 
   18000   -15310.171   -15310.171   -15470.705   -15470.705    310.56287    310.56287    59301.012    59301.012    1115.2021    1115.2021 
Loop time of 17.6844 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.886 ns/day, 4.912 hours/ns, 56.547 timesteps/s
62.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.303     | 17.303     | 17.303     |   0.0 | 97.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073457   | 0.073457   | 0.073457   |   0.0 |  0.42
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.26614    | 0.26614    | 0.26614    |   0.0 |  1.50
Other   |            | 0.04166    |            |       |  0.24

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8128 ave 8128 max 8128 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:  560950 ave 560950 max 560950 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 560950
Ave neighs/atom = 140.238
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 = 313.56385012024, Press = 2.10987174472698
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -15310.171   -15310.171   -15470.705   -15470.705    310.56287    310.56287    59301.012    59301.012    1115.2021    1115.2021 
   19000   -15312.088   -15312.088   -15476.735   -15476.735    318.52021    318.52021    59363.667    59363.667   -1762.1088   -1762.1088 
Loop time of 17.3139 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.990 ns/day, 4.809 hours/ns, 57.757 timesteps/s
63.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.893     | 16.893     | 16.893     |   0.0 | 97.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15338    | 0.15338    | 0.15338    |   0.0 |  0.89
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.24544    | 0.24544    | 0.24544    |   0.0 |  1.42
Other   |            | 0.02182    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8144 ave 8144 max 8144 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:  561266 ave 561266 max 561266 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 561266
Ave neighs/atom = 140.316
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 = 313.670010157005, Press = -2.22605314868839
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -15312.088   -15312.088   -15476.735   -15476.735    318.52021    318.52021    59363.667    59363.667   -1762.1088   -1762.1088 
   20000   -15311.743   -15311.743    -15475.53    -15475.53    316.85663    316.85663    59244.042    59244.042    2537.4553    2537.4553 
Loop time of 19.069 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.531 ns/day, 5.297 hours/ns, 52.441 timesteps/s
57.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.563     | 18.563     | 18.563     |   0.0 | 97.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.0985     | 0.0985     | 0.0985     |   0.0 |  0.52
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.34611    | 0.34611    | 0.34611    |   0.0 |  1.82
Other   |            | 0.06176    |            |       |  0.32

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8153 ave 8153 max 8153 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:  560862 ave 560862 max 560862 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 560862
Ave neighs/atom = 140.215
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 = 313.68615998319, Press = -0.688984852072475
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -15311.743   -15311.743    -15475.53    -15475.53    316.85663    316.85663    59244.042    59244.042    2537.4553    2537.4553 
   21000   -15309.998   -15309.998   -15473.238   -15473.238    315.79962    315.79962    59293.173    59293.173     1029.368     1029.368 
Loop time of 18.2361 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.738 ns/day, 5.066 hours/ns, 54.836 timesteps/s
60.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.874     | 17.874     | 17.874     |   0.0 | 98.02
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.054427   | 0.054427   | 0.054427   |   0.0 |  0.30
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.26542    | 0.26542    | 0.26542    |   0.0 |  1.46
Other   |            | 0.0419     |            |       |  0.23

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8156 ave 8156 max 8156 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:  561208 ave 561208 max 561208 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 561208
Ave neighs/atom = 140.302
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 = 313.755335614228, Press = -1.51811304076081
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -15309.998   -15309.998   -15473.238   -15473.238    315.79962    315.79962    59293.173    59293.173     1029.368     1029.368 
   22000   -15310.794   -15310.794   -15472.274   -15472.274    312.39379    312.39379    59345.888    59345.888   -631.73013   -631.73013 
Loop time of 16.4928 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.239 ns/day, 4.581 hours/ns, 60.633 timesteps/s
66.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.211     | 16.211     | 16.211     |   0.0 | 98.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073698   | 0.073698   | 0.073698   |   0.0 |  0.45
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.18613    | 0.18613    | 0.18613    |   0.0 |  1.13
Other   |            | 0.02184    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8153 ave 8153 max 8153 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:  561172 ave 561172 max 561172 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 561172
Ave neighs/atom = 140.293
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 = 313.719647553873, Press = -0.776006156743874
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -15310.794   -15310.794   -15472.274   -15472.274    312.39379    312.39379    59345.888    59345.888   -631.73013   -631.73013 
   23000   -15313.969   -15313.969   -15472.248   -15472.248    306.20074    306.20074    59353.264    59353.264   -1057.9215   -1057.9215 
Loop time of 14.9591 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.776 ns/day, 4.155 hours/ns, 66.849 timesteps/s
72.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.62      | 14.62      | 14.62      |   0.0 | 97.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073863   | 0.073863   | 0.073863   |   0.0 |  0.49
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.24413    | 0.24413    | 0.24413    |   0.0 |  1.63
Other   |            | 0.02153    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8136 ave 8136 max 8136 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:  561170 ave 561170 max 561170 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 561170
Ave neighs/atom = 140.292
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 = 313.663095474076, Press = -0.783616979705664
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -15313.969   -15313.969   -15472.248   -15472.248    306.20074    306.20074    59353.264    59353.264   -1057.9215   -1057.9215 
   24000   -15310.701   -15310.701   -15473.153   -15473.153    314.27406    314.27406    59280.338    59280.338     1483.221     1483.221 
Loop time of 17.2207 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.017 ns/day, 4.784 hours/ns, 58.070 timesteps/s
63.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.822     | 16.822     | 16.822     |   0.0 | 97.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.053344   | 0.053344   | 0.053344   |   0.0 |  0.31
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.304      | 0.304      | 0.304      |   0.0 |  1.77
Other   |            | 0.04149    |            |       |  0.24

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8144 ave 8144 max 8144 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:  560948 ave 560948 max 560948 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 560948
Ave neighs/atom = 140.237
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 = 313.606305239663, Press = -1.92490450121014
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -15310.701   -15310.701   -15473.153   -15473.153    314.27406    314.27406    59280.338    59280.338     1483.221     1483.221 
   25000   -15310.965   -15310.965   -15474.333   -15474.333    316.04589    316.04589    59281.817    59281.817     1260.596     1260.596 
Loop time of 14.8937 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.801 ns/day, 4.137 hours/ns, 67.142 timesteps/s
73.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.573     | 14.573     | 14.573     |   0.0 | 97.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093827   | 0.093827   | 0.093827   |   0.0 |  0.63
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.20481    | 0.20481    | 0.20481    |   0.0 |  1.38
Other   |            | 0.02158    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8152 ave 8152 max 8152 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:  561224 ave 561224 max 561224 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 561224
Ave neighs/atom = 140.306
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 = 313.511865949215, Press = 3.01137151787517
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -15310.965   -15310.965   -15474.333   -15474.333    316.04589    316.04589    59281.817    59281.817     1260.596     1260.596 
   26000   -15309.823   -15309.823   -15468.779   -15468.779    307.51086    307.51086    59401.206    59401.206   -2246.3171   -2246.3171 
Loop time of 13.1558 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.567 ns/day, 3.654 hours/ns, 76.012 timesteps/s
82.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.856     | 12.856     | 12.856     |   0.0 | 97.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.074346   | 0.074346   | 0.074346   |   0.0 |  0.57
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.2037     | 0.2037     | 0.2037     |   0.0 |  1.55
Other   |            | 0.02189    |            |       |  0.17

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8144 ave 8144 max 8144 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:  561192 ave 561192 max 561192 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 561192
Ave neighs/atom = 140.298
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 = 313.548459204968, Press = -1.27421242638394
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -15309.823   -15309.823   -15468.779   -15468.779    307.51086    307.51086    59401.206    59401.206   -2246.3171   -2246.3171 
   27000   -15308.197   -15308.197   -15471.621   -15471.621    316.15607    316.15607    59305.712    59305.712    912.82465    912.82465 
Loop time of 13.5056 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.397 ns/day, 3.752 hours/ns, 74.044 timesteps/s
80.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.186     | 13.186     | 13.186     |   0.0 | 97.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.074005   | 0.074005   | 0.074005   |   0.0 |  0.55
Output  | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 |   0.0 |  0.00
Modify  | 0.22333    | 0.22333    | 0.22333    |   0.0 |  1.65
Other   |            | 0.02178    |            |       |  0.16

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8123 ave 8123 max 8123 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:  560742 ave 560742 max 560742 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 560742
Ave neighs/atom = 140.185
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 = 313.516885899688, Press = -1.81676847535597
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -15308.197   -15308.197   -15471.621   -15471.621    316.15607    316.15607    59305.712    59305.712    912.82465    912.82465 
   28000   -15315.417   -15315.417   -15475.603   -15475.603    309.89075    309.89075    59300.777    59300.777    548.06259    548.06259 
Loop time of 13.0285 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.632 ns/day, 3.619 hours/ns, 76.755 timesteps/s
84.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.748     | 12.748     | 12.748     |   0.0 | 97.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.054253   | 0.054253   | 0.054253   |   0.0 |  0.42
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.20447    | 0.20447    | 0.20447    |   0.0 |  1.57
Other   |            | 0.02187    |            |       |  0.17

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8137 ave 8137 max 8137 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:  561008 ave 561008 max 561008 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 561008
Ave neighs/atom = 140.252
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 = 313.530071753457, Press = 0.172290665602044
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -15315.417   -15315.417   -15475.603   -15475.603    309.89075    309.89075    59300.777    59300.777    548.06259    548.06259 
   29000    -15312.04    -15312.04   -15475.168   -15475.168    315.58296    315.58296    59376.499    59376.499   -2005.4488   -2005.4488 
Loop time of 12.6317 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.840 ns/day, 3.509 hours/ns, 79.166 timesteps/s
85.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.333     | 12.333     | 12.333     |   0.0 | 97.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.074222   | 0.074222   | 0.074222   |   0.0 |  0.59
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.20287    | 0.20287    | 0.20287    |   0.0 |  1.61
Other   |            | 0.02155    |            |       |  0.17

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8143 ave 8143 max 8143 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:  560898 ave 560898 max 560898 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 560898
Ave neighs/atom = 140.225
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 = 313.436034533085, Press = -0.488718831259455
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000    -15312.04    -15312.04   -15475.168   -15475.168    315.58296    315.58296    59376.499    59376.499   -2005.4488   -2005.4488 
   30000   -15312.458   -15312.458   -15470.614   -15470.614    305.96362    305.96362    59322.908    59322.908    272.46438    272.46438 
Loop time of 13.525 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.388 ns/day, 3.757 hours/ns, 73.937 timesteps/s
81.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.18      | 13.18      | 13.18      |   0.0 | 97.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073579   | 0.073579   | 0.073579   |   0.0 |  0.54
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.22969    | 0.22969    | 0.22969    |   0.0 |  1.70
Other   |            | 0.04202    |            |       |  0.31

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8140 ave 8140 max 8140 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:  560980 ave 560980 max 560980 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 560980
Ave neighs/atom = 140.245
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 = 313.418739889125, Press = -1.01087438396724
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -15312.458   -15312.458   -15470.614   -15470.614    305.96362    305.96362    59322.908    59322.908    272.46438    272.46438 
   31000   -15314.366   -15314.366   -15474.451   -15474.451    309.69581    309.69581    59342.713    59342.713   -862.85719   -862.85719 
Loop time of 13.3388 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.477 ns/day, 3.705 hours/ns, 74.969 timesteps/s
82.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.078     | 13.078     | 13.078     |   0.0 | 98.05
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.054794   | 0.054794   | 0.054794   |   0.0 |  0.41
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.18378    | 0.18378    | 0.18378    |   0.0 |  1.38
Other   |            | 0.02173    |            |       |  0.16

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8172 ave 8172 max 8172 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:  560908 ave 560908 max 560908 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 560908
Ave neighs/atom = 140.227
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 = 313.334579213242, Press = -0.87101621865482
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -15314.366   -15314.366   -15474.451   -15474.451    309.69581    309.69581    59342.713    59342.713   -862.85719   -862.85719 
   32000   -15310.745   -15310.745   -15473.722   -15473.722    315.29066    315.29066    59302.419    59302.419    780.26874    780.26874 
Loop time of 14.2518 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.062 ns/day, 3.959 hours/ns, 70.167 timesteps/s
76.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.973     | 13.973     | 13.973     |   0.0 | 98.05
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.053879   | 0.053879   | 0.053879   |   0.0 |  0.38
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.20269    | 0.20269    | 0.20269    |   0.0 |  1.42
Other   |            | 0.02198    |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8152 ave 8152 max 8152 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:  560884 ave 560884 max 560884 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 560884
Ave neighs/atom = 140.221
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 = 313.295769147683, Press = -0.831685478880681
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -15310.745   -15310.745   -15473.722   -15473.722    315.29066    315.29066    59302.419    59302.419    780.26874    780.26874 
   33000   -15310.073   -15310.073   -15473.712   -15473.712    316.57119    316.57119    59395.063    59395.063   -2395.7461   -2395.7461 
Loop time of 12.7746 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.763 ns/day, 3.549 hours/ns, 78.280 timesteps/s
86.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.534     | 12.534     | 12.534     |   0.0 | 98.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.054443   | 0.054443   | 0.054443   |   0.0 |  0.43
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.16451    | 0.16451    | 0.16451    |   0.0 |  1.29
Other   |            | 0.02198    |            |       |  0.17

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8152 ave 8152 max 8152 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:  561092 ave 561092 max 561092 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 561092
Ave neighs/atom = 140.273
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
59323.756983817

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0