# 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 = 0.000454903 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_2008PairMorse_PdAgH__MO_108983864770_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 25.9446 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.330 ns/day, 7.207 hours/ns, 38.544 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    | 25.375     | 25.375     | 25.375     |   0.0 | 97.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14097    | 0.14097    | 0.14097    |   0.0 |  0.54
Output  | 4.5776e-05 | 4.5776e-05 | 4.5776e-05 |   0.0 |  0.00
Modify  | 0.38704    | 0.38704    | 0.38704    |   0.0 |  1.49
Other   |            | 0.04114    |            |       |  0.16

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 27.674 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.122 ns/day, 7.687 hours/ns, 36.135 timesteps/s
41.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.24      | 27.24      | 27.24      |   0.0 | 98.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13618    | 0.13618    | 0.13618    |   0.0 |  0.49
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.2758     | 0.2758     | 0.2758     |   0.0 |  1.00
Other   |            | 0.02222    |            |       |  0.08

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 26.2575 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.290 ns/day, 7.294 hours/ns, 38.084 timesteps/s
42.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.69      | 25.69      | 25.69      |   0.0 | 97.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1137     | 0.1137     | 0.1137     |   0.0 |  0.43
Output  | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 |   0.0 |  0.00
Modify  | 0.41212    | 0.41212    | 0.41212    |   0.0 |  1.57
Other   |            | 0.04157    |            |       |  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 25.2949 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.416 ns/day, 7.026 hours/ns, 39.534 timesteps/s
42.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.639     | 24.639     | 24.639     |   0.0 | 97.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11308    | 0.11308    | 0.11308    |   0.0 |  0.45
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.50183    | 0.50183    | 0.50183    |   0.0 |  1.98
Other   |            | 0.04118    |            |       |  0.16

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 25.7679 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.353 ns/day, 7.158 hours/ns, 38.808 timesteps/s
42.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.231     | 25.231     | 25.231     |   0.0 | 97.92
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13347    | 0.13347    | 0.13347    |   0.0 |  0.52
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.38129    | 0.38129    | 0.38129    |   0.0 |  1.48
Other   |            | 0.02166    |            |       |  0.08

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 25.8854 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.338 ns/day, 7.190 hours/ns, 38.632 timesteps/s
42.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.374     | 25.374     | 25.374     |   0.0 | 98.02
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.053751   | 0.053751   | 0.053751   |   0.0 |  0.21
Output  | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 |   0.0 |  0.00
Modify  | 0.43666    | 0.43666    | 0.43666    |   0.0 |  1.69
Other   |            | 0.0211     |            |       |  0.08

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 23.3502 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.700 ns/day, 6.486 hours/ns, 42.826 timesteps/s
46.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.86      | 22.86      | 22.86      |   0.0 | 97.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093037   | 0.093037   | 0.093037   |   0.0 |  0.40
Output  | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 |   0.0 |  0.00
Modify  | 0.37564    | 0.37564    | 0.37564    |   0.0 |  1.61
Other   |            | 0.02128    |            |       |  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:  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 24.3643 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.546 ns/day, 6.768 hours/ns, 41.044 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    | 23.743     | 23.743     | 23.743     |   0.0 | 97.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13351    | 0.13351    | 0.13351    |   0.0 |  0.55
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.42652    | 0.42652    | 0.42652    |   0.0 |  1.75
Other   |            | 0.06131    |            |       |  0.25

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 24.1543 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.577 ns/day, 6.710 hours/ns, 41.400 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    | 23.682     | 23.682     | 23.682     |   0.0 | 98.04
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093086   | 0.093086   | 0.093086   |   0.0 |  0.39
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.33831    | 0.33831    | 0.33831    |   0.0 |  1.40
Other   |            | 0.04115    |            |       |  0.17

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 22.8785 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.776 ns/day, 6.355 hours/ns, 43.709 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    | 22.314     | 22.314     | 22.314     |   0.0 | 97.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15314    | 0.15314    | 0.15314    |   0.0 |  0.67
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.29858    | 0.29858    | 0.29858    |   0.0 |  1.31
Other   |            | 0.1123     |            |       |  0.49

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 23.1733 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.728 ns/day, 6.437 hours/ns, 43.153 timesteps/s
46.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.653     | 22.653     | 22.653     |   0.0 | 97.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13304    | 0.13304    | 0.13304    |   0.0 |  0.57
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.35559    | 0.35559    | 0.35559    |   0.0 |  1.53
Other   |            | 0.03123    |            |       |  0.13

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 21.8145 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.961 ns/day, 6.060 hours/ns, 45.841 timesteps/s
50.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.253     | 21.253     | 21.253     |   0.0 | 97.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09305    | 0.09305    | 0.09305    |   0.0 |  0.43
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.42685    | 0.42685    | 0.42685    |   0.0 |  1.96
Other   |            | 0.0415     |            |       |  0.19

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 21.8915 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.947 ns/day, 6.081 hours/ns, 45.680 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    | 21.283     | 21.283     | 21.283     |   0.0 | 97.22
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11283    | 0.11283    | 0.11283    |   0.0 |  0.52
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.47481    | 0.47481    | 0.47481    |   0.0 |  2.17
Other   |            | 0.02126    |            |       |  0.10

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 20.639 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.186 ns/day, 5.733 hours/ns, 48.452 timesteps/s
52.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.097     | 20.097     | 20.097     |   0.0 | 97.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15602    | 0.15602    | 0.15602    |   0.0 |  0.76
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.34467    | 0.34467    | 0.34467    |   0.0 |  1.67
Other   |            | 0.04108    |            |       |  0.20

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 20.3114 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.254 ns/day, 5.642 hours/ns, 49.233 timesteps/s
53.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.752     | 19.752     | 19.752     |   0.0 | 97.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13359    | 0.13359    | 0.13359    |   0.0 |  0.66
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.36473    | 0.36473    | 0.36473    |   0.0 |  1.80
Other   |            | 0.0611     |            |       |  0.30

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 21.1519 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.085 ns/day, 5.876 hours/ns, 47.277 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    | 20.622     | 20.622     | 20.622     |   0.0 | 97.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15389    | 0.15389    | 0.15389    |   0.0 |  0.73
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.31504    | 0.31504    | 0.31504    |   0.0 |  1.49
Other   |            | 0.0614     |            |       |  0.29

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 19.1636 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.509 ns/day, 5.323 hours/ns, 52.182 timesteps/s
56.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.805     | 18.805     | 18.805     |   0.0 | 98.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093281   | 0.093281   | 0.093281   |   0.0 |  0.49
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.2041     | 0.2041     | 0.2041     |   0.0 |  1.07
Other   |            | 0.06146    |            |       |  0.32

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 15.653 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.520 ns/day, 4.348 hours/ns, 63.886 timesteps/s
69.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.374     | 15.374     | 15.374     |   0.0 | 98.22
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05311    | 0.05311    | 0.05311    |   0.0 |  0.34
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.20465    | 0.20465    | 0.20465    |   0.0 |  1.31
Other   |            | 0.02097    |            |       |  0.13

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 16.6237 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.197 ns/day, 4.618 hours/ns, 60.155 timesteps/s
66.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.177     | 16.177     | 16.177     |   0.0 | 97.31
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.087298   | 0.087298   | 0.087298   |   0.0 |  0.53
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.33824    | 0.33824    | 0.33824    |   0.0 |  2.03
Other   |            | 0.02129    |            |       |  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 17.5807 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.914 ns/day, 4.884 hours/ns, 56.880 timesteps/s
62.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.099     | 17.099     | 17.099     |   0.0 | 97.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11394    | 0.11394    | 0.11394    |   0.0 |  0.65
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.30638    | 0.30638    | 0.30638    |   0.0 |  1.74
Other   |            | 0.06144    |            |       |  0.35

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 18.329 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.714 ns/day, 5.091 hours/ns, 54.558 timesteps/s
59.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.989     | 17.989     | 17.989     |   0.0 | 98.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13444    | 0.13444    | 0.13444    |   0.0 |  0.73
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.18485    | 0.18485    | 0.18485    |   0.0 |  1.01
Other   |            | 0.02108    |            |       |  0.11

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 18.1196 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.768 ns/day, 5.033 hours/ns, 55.189 timesteps/s
60.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.719     | 17.719     | 17.719     |   0.0 | 97.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093663   | 0.093663   | 0.093663   |   0.0 |  0.52
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.2456     | 0.2456     | 0.2456     |   0.0 |  1.36
Other   |            | 0.06143    |            |       |  0.34

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 16.0066 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.398 ns/day, 4.446 hours/ns, 62.474 timesteps/s
67.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.708     | 15.708     | 15.708     |   0.0 | 98.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.052989   | 0.052989   | 0.052989   |   0.0 |  0.33
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.22438    | 0.22438    | 0.22438    |   0.0 |  1.40
Other   |            | 0.02157    |            |       |  0.13

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 14.7903 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.842 ns/day, 4.108 hours/ns, 67.612 timesteps/s
73.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.451     | 14.451     | 14.451     |   0.0 | 97.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.074182   | 0.074182   | 0.074182   |   0.0 |  0.50
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.24385    | 0.24385    | 0.24385    |   0.0 |  1.65
Other   |            | 0.02127    |            |       |  0.14

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 12.2716 on 1 procs for 1000 steps with 4000 atoms

Performance: 7.041 ns/day, 3.409 hours/ns, 81.489 timesteps/s
89.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.002     | 12.002     | 12.002     |   0.0 | 97.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05407    | 0.05407    | 0.05407    |   0.0 |  0.44
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.18404    | 0.18404    | 0.18404    |   0.0 |  1.50
Other   |            | 0.0315     |            |       |  0.26

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 13.5786 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.363 ns/day, 3.772 hours/ns, 73.646 timesteps/s
80.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.239     | 13.239     | 13.239     |   0.0 | 97.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094667   | 0.094667   | 0.094667   |   0.0 |  0.70
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.22401    | 0.22401    | 0.22401    |   0.0 |  1.65
Other   |            | 0.02121    |            |       |  0.16

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 13.4682 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.415 ns/day, 3.741 hours/ns, 74.249 timesteps/s
82.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.168     | 13.168     | 13.168     |   0.0 | 97.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.074034   | 0.074034   | 0.074034   |   0.0 |  0.55
Output  | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 |   0.0 |  0.00
Modify  | 0.20492    | 0.20492    | 0.20492    |   0.0 |  1.52
Other   |            | 0.02146    |            |       |  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 12.7478 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.778 ns/day, 3.541 hours/ns, 78.445 timesteps/s
84.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.45      | 12.45      | 12.45      |   0.0 | 97.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.053893   | 0.053893   | 0.053893   |   0.0 |  0.42
Output  | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 |   0.0 |  0.00
Modify  | 0.20313    | 0.20313    | 0.20313    |   0.0 |  1.59
Other   |            | 0.04121    |            |       |  0.32

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 14.0646 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.143 ns/day, 3.907 hours/ns, 71.101 timesteps/s
77.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.743     | 13.743     | 13.743     |   0.0 | 97.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.054254   | 0.054254   | 0.054254   |   0.0 |  0.39
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.24549    | 0.24549    | 0.24549    |   0.0 |  1.75
Other   |            | 0.02153    |            |       |  0.15

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 11.9665 on 1 procs for 1000 steps with 4000 atoms

Performance: 7.220 ns/day, 3.324 hours/ns, 83.566 timesteps/s
91.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 11.726     | 11.726     | 11.726     |   0.0 | 97.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.054408   | 0.054408   | 0.054408   |   0.0 |  0.45
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.16411    | 0.16411    | 0.16411    |   0.0 |  1.37
Other   |            | 0.0216     |            |       |  0.18

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 13.5804 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.362 ns/day, 3.772 hours/ns, 73.636 timesteps/s
80.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.301     | 13.301     | 13.301     |   0.0 | 97.94
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.074219   | 0.074219   | 0.074219   |   0.0 |  0.55
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.18379    | 0.18379    | 0.18379    |   0.0 |  1.35
Other   |            | 0.02133    |            |       |  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 11.9768 on 1 procs for 1000 steps with 4000 atoms

Performance: 7.214 ns/day, 3.327 hours/ns, 83.495 timesteps/s
91.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 11.73      | 11.73      | 11.73      |   0.0 | 97.94
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060178   | 0.060178   | 0.060178   |   0.0 |  0.50
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.16537    | 0.16537    | 0.16537    |   0.0 |  1.38
Other   |            | 0.02152    |            |       |  0.18

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 16.6025 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.204 ns/day, 4.612 hours/ns, 60.232 timesteps/s
65.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.271     | 16.271     | 16.271     |   0.0 | 98.00
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.054329   | 0.054329   | 0.054329   |   0.0 |  0.33
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.2544     | 0.2544     | 0.2544     |   0.0 |  1.53
Other   |            | 0.02255    |            |       |  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:  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