# 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 4.089642539620402*${_u_distance}
variable latticeconst_converted equal 4.089642539620402*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.0896425396204
Lattice spacing in x,y,z = 4.08964 4.08964 4.08964
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (40.8964 40.8964 40.8964)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.010493 secs

variable mass_converted equal 107.8682*${_u_mass}
variable mass_converted equal 107.8682*1

# specify which KIM Model to use
pair_style    kim EAM_Dynamo_ZhouWadleyJohnson_2001NISTretabulation_Ag__MO_505250810900_000
pair_coeff    * * Ag
mass          1 ${mass_converted}
mass          1 107.8682

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 68399.9916688615    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 68399.9916688615/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 68399.9916688615/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 68399.9916688615/(1*1*${_u_distance})
variable      V0_metal equal 68399.9916688615/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 68399.9916688615*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 68399.9916688615 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 293.15*${_u_temperature}
variable temp_converted equal 293.15*1
variable Tdamp_converted equal 0.1*${_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 293.15 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 293.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 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  "293.15 - 0.2"
variable      T_up  equal  "293.15 + 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 = 8.46629
  ghost atom cutoff = 8.46629
  binsize = 4.23315, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.46629
      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   -11248.466   -11248.466   -11399.998   -11399.998       293.15       293.15    68399.992    68399.992    2366.3352    2366.3352 
    1000   -11076.708   -11076.708   -11233.611   -11233.611     303.5397     303.5397    69963.794    69963.794   -602.82564   -602.82564 
Loop time of 28.6829 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.012 ns/day, 7.967 hours/ns, 34.864 timesteps/s
39.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.101     | 28.101     | 28.101     |   0.0 | 97.97
Neigh   | 0.046209   | 0.046209   | 0.046209   |   0.0 |  0.16
Comm    | 0.087731   | 0.087731   | 0.087731   |   0.0 |  0.31
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.42693    | 0.42693    | 0.42693    |   0.0 |  1.49
Other   |            | 0.0214     |            |       |  0.07

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:  562602 ave 562602 max 562602 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 562602
Ave neighs/atom = 140.65
Neighbor list builds = 1
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   -11076.708   -11076.708   -11233.611   -11233.611     303.5397     303.5397    69963.794    69963.794   -602.82564   -602.82564 
    2000   -11097.125   -11097.125   -11245.604   -11245.604     287.2427     287.2427    69824.046    69824.046    -133.7622    -133.7622 
Loop time of 32.3389 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.672 ns/day, 8.983 hours/ns, 30.923 timesteps/s
35.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.729     | 31.729     | 31.729     |   0.0 | 98.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11228    | 0.11228    | 0.11228    |   0.0 |  0.35
Output  | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 |   0.0 |  0.00
Modify  | 0.43634    | 0.43634    | 0.43634    |   0.0 |  1.35
Other   |            | 0.06129    |            |       |  0.19

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8149 ave 8149 max 8149 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:  562520 ave 562520 max 562520 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 562520
Ave neighs/atom = 140.63
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   -11097.125   -11097.125   -11245.604   -11245.604     287.2427     287.2427    69824.046    69824.046    -133.7622    -133.7622 
    3000   -11084.893   -11084.893   -11237.793   -11237.793    295.79501    295.79501    69824.777    69824.777    811.28198    811.28198 
Loop time of 29.7557 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.904 ns/day, 8.265 hours/ns, 33.607 timesteps/s
38.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.235     | 29.235     | 29.235     |   0.0 | 98.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11212    | 0.11212    | 0.11212    |   0.0 |  0.38
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.36752    | 0.36752    | 0.36752    |   0.0 |  1.24
Other   |            | 0.04137    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8165 ave 8165 max 8165 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:  562006 ave 562006 max 562006 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 562006
Ave neighs/atom = 140.501
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   -11084.893   -11084.893   -11237.793   -11237.793    295.79501    295.79501    69824.777    69824.777    811.28198    811.28198 
    4000   -11094.329   -11094.329   -11242.691   -11242.691    287.01668    287.01668    69768.021    69768.021    997.24664    997.24664 
Loop time of 31.5088 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.742 ns/day, 8.752 hours/ns, 31.737 timesteps/s
36.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.818     | 30.818     | 30.818     |   0.0 | 97.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11264    | 0.11264    | 0.11264    |   0.0 |  0.36
Output  | 3.5763e-05 | 3.5763e-05 | 3.5763e-05 |   0.0 |  0.00
Modify  | 0.47802    | 0.47802    | 0.47802    |   0.0 |  1.52
Other   |            | 0.1001     |            |       |  0.32

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8175 ave 8175 max 8175 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:  562358 ave 562358 max 562358 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 562358
Ave neighs/atom = 140.589
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   -11094.329   -11094.329   -11242.691   -11242.691    287.01668    287.01668    69768.021    69768.021    997.24664    997.24664 
    5000   -11086.467   -11086.467   -11239.242   -11239.242    295.55334    295.55334     69878.38     69878.38   -159.05036   -159.05036 
Loop time of 30.274 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.854 ns/day, 8.409 hours/ns, 33.032 timesteps/s
38.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.72      | 29.72      | 29.72      |   0.0 | 98.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072459   | 0.072459   | 0.072459   |   0.0 |  0.24
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.44032    | 0.44032    | 0.44032    |   0.0 |  1.45
Other   |            | 0.04126    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8182 ave 8182 max 8182 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:  562204 ave 562204 max 562204 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 562204
Ave neighs/atom = 140.551
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 = 294.98715152521, Press = 66.1658078793406
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   -11086.467   -11086.467   -11239.242   -11239.242    295.55334    295.55334     69878.38     69878.38   -159.05036   -159.05036 
    6000   -11093.023   -11093.023   -11244.304   -11244.304    292.66439    292.66439    69869.543    69869.543   -675.62429   -675.62429 
Loop time of 29.2743 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.951 ns/day, 8.132 hours/ns, 34.160 timesteps/s
39.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.536     | 28.536     | 28.536     |   0.0 | 97.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11377    | 0.11377    | 0.11377    |   0.0 |  0.39
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.50303    | 0.50303    | 0.50303    |   0.0 |  1.72
Other   |            | 0.1216     |            |       |  0.42

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8161 ave 8161 max 8161 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:  562130 ave 562130 max 562130 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 562130
Ave neighs/atom = 140.532
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 = 293.784447533545, Press = 6.37097610611682
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   -11093.023   -11093.023   -11244.304   -11244.304    292.66439    292.66439    69869.543    69869.543   -675.62429   -675.62429 
    7000   -11088.738   -11088.738   -11241.179   -11241.179    294.90769    294.90769    69889.441    69889.441   -516.53408   -516.53408 
Loop time of 30.9258 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.794 ns/day, 8.591 hours/ns, 32.335 timesteps/s
37.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.254     | 30.254     | 30.254     |   0.0 | 97.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20687    | 0.20687    | 0.20687    |   0.0 |  0.67
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.40316    | 0.40316    | 0.40316    |   0.0 |  1.30
Other   |            | 0.06165    |            |       |  0.20

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8161 ave 8161 max 8161 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:  561700 ave 561700 max 561700 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 561700
Ave neighs/atom = 140.425
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 = 293.125621306755, Press = -7.47591031445637
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   -11088.738   -11088.738   -11241.179   -11241.179    294.90769    294.90769    69889.441    69889.441   -516.53408   -516.53408 
    8000   -11090.514   -11090.514   -11241.354   -11241.354    291.81003    291.81003    69939.128    69939.128   -1286.2339   -1286.2339 
Loop time of 31.5805 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.736 ns/day, 8.772 hours/ns, 31.665 timesteps/s
36.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.993     | 30.993     | 30.993     |   0.0 | 98.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073289   | 0.073289   | 0.073289   |   0.0 |  0.23
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.4722     | 0.4722     | 0.4722     |   0.0 |  1.50
Other   |            | 0.04153    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8166 ave 8166 max 8166 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:  562038 ave 562038 max 562038 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 562038
Ave neighs/atom = 140.51
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 = 293.394427305206, Press = -11.2418392462636
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   -11090.514   -11090.514   -11241.354   -11241.354    291.81003    291.81003    69939.128    69939.128   -1286.2339   -1286.2339 
    9000   -11087.234   -11087.234   -11239.536   -11239.536    294.63814    294.63814    69936.959    69936.959   -1078.4611   -1078.4611 
Loop time of 34.6946 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.490 ns/day, 9.637 hours/ns, 28.823 timesteps/s
33.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.029     | 34.029     | 34.029     |   0.0 | 98.08
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19296    | 0.19296    | 0.19296    |   0.0 |  0.56
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.45139    | 0.45139    | 0.45139    |   0.0 |  1.30
Other   |            | 0.02126    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8166 ave 8166 max 8166 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:  561762 ave 561762 max 561762 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 561762
Ave neighs/atom = 140.44
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 = 292.945475227905, Press = 7.75906133195185
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   -11087.234   -11087.234   -11239.536   -11239.536    294.63814    294.63814    69936.959    69936.959   -1078.4611   -1078.4611 
   10000   -11088.423   -11088.423   -11243.593   -11243.593    300.18661    300.18661    69834.874    69834.874    33.606859    33.606859 
Loop time of 35.039 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.466 ns/day, 9.733 hours/ns, 28.540 timesteps/s
33.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.19      | 34.19      | 34.19      |   0.0 | 97.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11323    | 0.11323    | 0.11323    |   0.0 |  0.32
Output  | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 |   0.0 |  0.00
Modify  | 0.65378    | 0.65378    | 0.65378    |   0.0 |  1.87
Other   |            | 0.08189    |            |       |  0.23

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8160 ave 8160 max 8160 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:  561918 ave 561918 max 561918 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 561918
Ave neighs/atom = 140.48
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 = 293.016898893455, Press = -1.29900969953883
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   -11088.423   -11088.423   -11243.593   -11243.593    300.18661    300.18661    69834.874    69834.874    33.606859    33.606859 
   11000   -11088.978   -11088.978   -11242.187   -11242.187    296.39412    296.39412      69871.4      69871.4   -383.71217   -383.71217 
Loop time of 34.8083 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.482 ns/day, 9.669 hours/ns, 28.729 timesteps/s
33.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.114     | 34.114     | 34.114     |   0.0 | 98.00
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16237    | 0.16237    | 0.16237    |   0.0 |  0.47
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.50079    | 0.50079    | 0.50079    |   0.0 |  1.44
Other   |            | 0.03128    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8175 ave 8175 max 8175 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:  561994 ave 561994 max 561994 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 561994
Ave neighs/atom = 140.499
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 = 293.046602280693, Press = 5.05091036773293
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   -11088.978   -11088.978   -11242.187   -11242.187    296.39412    296.39412      69871.4      69871.4   -383.71217   -383.71217 
   12000   -11089.517   -11089.517   -11241.096   -11241.096    293.23942    293.23942     69789.42     69789.42    938.02797    938.02797 
Loop time of 34.4946 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.505 ns/day, 9.582 hours/ns, 28.990 timesteps/s
33.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.909     | 33.909     | 33.909     |   0.0 | 98.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15189    | 0.15189    | 0.15189    |   0.0 |  0.44
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.37075    | 0.37075    | 0.37075    |   0.0 |  1.07
Other   |            | 0.06297    |            |       |  0.18

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:  561954 ave 561954 max 561954 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 561954
Ave neighs/atom = 140.488
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 = 293.022610845709, Press = -1.12977687783047
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   -11089.517   -11089.517   -11241.096   -11241.096    293.23942    293.23942     69789.42     69789.42    938.02797    938.02797 
   13000   -11088.593   -11088.593   -11243.415   -11243.415    299.51202    299.51202    69785.879    69785.879    722.65661    722.65661 
Loop time of 34.7641 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.485 ns/day, 9.657 hours/ns, 28.765 timesteps/s
33.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.149     | 34.149     | 34.149     |   0.0 | 98.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092948   | 0.092948   | 0.092948   |   0.0 |  0.27
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.46095    | 0.46095    | 0.46095    |   0.0 |  1.33
Other   |            | 0.06155    |            |       |  0.18

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8182 ave 8182 max 8182 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:  562178 ave 562178 max 562178 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 562178
Ave neighs/atom = 140.544
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 = 293.046506883862, Press = 0.981117720293675
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   -11088.593   -11088.593   -11243.415   -11243.415    299.51202    299.51202    69785.879    69785.879    722.65661    722.65661 
   14000    -11085.72    -11085.72   -11238.847   -11238.847    296.23522    296.23522    69947.158    69947.158   -1104.3337   -1104.3337 
Loop time of 34.8128 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.482 ns/day, 9.670 hours/ns, 28.725 timesteps/s
33.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.886     | 33.886     | 33.886     |   0.0 | 97.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21287    | 0.21287    | 0.21287    |   0.0 |  0.61
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.65214    | 0.65214    | 0.65214    |   0.0 |  1.87
Other   |            | 0.06145    |            |       |  0.18

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:  562246 ave 562246 max 562246 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 562246
Ave neighs/atom = 140.561
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 = 292.983932153485, Press = -0.658629143261268
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    -11085.72    -11085.72   -11238.847   -11238.847    296.23522    296.23522    69947.158    69947.158   -1104.3337   -1104.3337 
   15000   -11090.419   -11090.419   -11242.199   -11242.199    293.62842    293.62842    69847.683    69847.683   -45.112764   -45.112764 
Loop time of 34.6398 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.494 ns/day, 9.622 hours/ns, 28.869 timesteps/s
33.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.885     | 33.885     | 33.885     |   0.0 | 97.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17264    | 0.17264    | 0.17264    |   0.0 |  0.50
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.47093    | 0.47093    | 0.47093    |   0.0 |  1.36
Other   |            | 0.1115     |            |       |  0.32

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8180 ave 8180 max 8180 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:  561916 ave 561916 max 561916 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 561916
Ave neighs/atom = 140.479
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 = 293.025575721041, Press = -1.06442978496923
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   -11090.419   -11090.419   -11242.199   -11242.199    293.62842    293.62842    69847.683    69847.683   -45.112764   -45.112764 
   16000   -11090.038   -11090.038   -11243.007   -11243.007    295.93014    295.93014     69744.58     69744.58    1317.7937    1317.7937 
Loop time of 35.1312 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.459 ns/day, 9.759 hours/ns, 28.465 timesteps/s
33.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.379     | 34.379     | 34.379     |   0.0 | 97.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24499    | 0.24499    | 0.24499    |   0.0 |  0.70
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.4647     | 0.4647     | 0.4647     |   0.0 |  1.32
Other   |            | 0.04214    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8169 ave 8169 max 8169 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:  562126 ave 562126 max 562126 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 562126
Ave neighs/atom = 140.531
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 = 292.982103165228, Press = 3.15314407201619
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   -11090.038   -11090.038   -11243.007   -11243.007    295.93014    295.93014     69744.58     69744.58    1317.7937    1317.7937 
   17000   -11089.442   -11089.442   -11241.592   -11241.592     294.3458     294.3458    69820.867    69820.867    437.05159    437.05159 
Loop time of 34.8165 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.482 ns/day, 9.671 hours/ns, 28.722 timesteps/s
33.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.221     | 34.221     | 34.221     |   0.0 | 98.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17297    | 0.17297    | 0.17297    |   0.0 |  0.50
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.36072    | 0.36072    | 0.36072    |   0.0 |  1.04
Other   |            | 0.06132    |            |       |  0.18

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8166 ave 8166 max 8166 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:  562284 ave 562284 max 562284 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 562284
Ave neighs/atom = 140.571
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 = 292.99076085616, Press = -1.05323806465792
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   -11089.442   -11089.442   -11241.592   -11241.592     294.3458     294.3458    69820.867    69820.867    437.05159    437.05159 
   18000    -11088.18    -11088.18   -11242.788   -11242.788    299.10004    299.10004    69804.778    69804.778    516.48804    516.48804 
Loop time of 34.9301 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.474 ns/day, 9.703 hours/ns, 28.629 timesteps/s
33.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.173     | 34.173     | 34.173     |   0.0 | 97.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15301    | 0.15301    | 0.15301    |   0.0 |  0.44
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.54272    | 0.54272    | 0.54272    |   0.0 |  1.55
Other   |            | 0.06179    |            |       |  0.18

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8159 ave 8159 max 8159 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:  562146 ave 562146 max 562146 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 562146
Ave neighs/atom = 140.536
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 = 292.897570282853, Press = 0.442389778326394
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    -11088.18    -11088.18   -11242.788   -11242.788    299.10004    299.10004    69804.778    69804.778    516.48804    516.48804 
   19000   -11092.766   -11092.766   -11244.615   -11244.615    293.76119    293.76119    69886.646    69886.646   -886.65873   -886.65873 
Loop time of 34.7531 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.486 ns/day, 9.654 hours/ns, 28.774 timesteps/s
33.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.938     | 33.938     | 33.938     |   0.0 | 97.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19199    | 0.19199    | 0.19199    |   0.0 |  0.55
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.5219     | 0.5219     | 0.5219     |   0.0 |  1.50
Other   |            | 0.1012     |            |       |  0.29

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8165 ave 8165 max 8165 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:  562306 ave 562306 max 562306 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 562306
Ave neighs/atom = 140.577
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 = 292.862463909543, Press = 0.185819746301775
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   -11092.766   -11092.766   -11244.615   -11244.615    293.76119    293.76119    69886.646    69886.646   -886.65873   -886.65873 
   20000   -11087.428   -11087.428    -11241.52    -11241.52    298.10042    298.10042    69885.552    69885.552   -477.63177   -477.63177 
Loop time of 34.8298 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.481 ns/day, 9.675 hours/ns, 28.711 timesteps/s
33.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.992     | 33.992     | 33.992     |   0.0 | 97.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21354    | 0.21354    | 0.21354    |   0.0 |  0.61
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.54303    | 0.54303    | 0.54303    |   0.0 |  1.56
Other   |            | 0.08161    |            |       |  0.23

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8166 ave 8166 max 8166 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:  561840 ave 561840 max 561840 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 561840
Ave neighs/atom = 140.46
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 = 292.881633283092, Press = -0.693286773420078
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   -11087.428   -11087.428    -11241.52    -11241.52    298.10042    298.10042    69885.552    69885.552   -477.63177   -477.63177 
   21000   -11091.463   -11091.463   -11242.718   -11242.718    292.61293    292.61293    69801.218    69801.218    547.61727    547.61727 
Loop time of 35.0258 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.467 ns/day, 9.729 hours/ns, 28.550 timesteps/s
33.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.565     | 34.565     | 34.565     |   0.0 | 98.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10622    | 0.10622    | 0.10622    |   0.0 |  0.30
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.31286    | 0.31286    | 0.31286    |   0.0 |  0.89
Other   |            | 0.04193    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8173 ave 8173 max 8173 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:  562112 ave 562112 max 562112 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 562112
Ave neighs/atom = 140.528
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 = 292.841233927902, Press = 0.141477547386649
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   -11091.463   -11091.463   -11242.718   -11242.718    292.61293    292.61293    69801.218    69801.218    547.61727    547.61727 
   22000   -11089.224   -11089.224   -11241.556   -11241.556    294.69606    294.69606    69800.263    69800.263    690.80764    690.80764 
Loop time of 33.3021 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.594 ns/day, 9.251 hours/ns, 30.028 timesteps/s
34.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.617     | 32.617     | 32.617     |   0.0 | 97.94
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092313   | 0.092313   | 0.092313   |   0.0 |  0.28
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.49071    | 0.49071    | 0.49071    |   0.0 |  1.47
Other   |            | 0.1016     |            |       |  0.31

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8160 ave 8160 max 8160 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:  562254 ave 562254 max 562254 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 562254
Ave neighs/atom = 140.564
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 = 292.9421664378, Press = -1.62412661115195
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   -11089.224   -11089.224   -11241.556   -11241.556    294.69606    294.69606    69800.263    69800.263    690.80764    690.80764 
   23000   -11088.199   -11088.199   -11239.366   -11239.366    292.44234    292.44234    69941.867    69941.867   -1064.2727   -1064.2727 
Loop time of 32.6628 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.645 ns/day, 9.073 hours/ns, 30.616 timesteps/s
35.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.977     | 31.977     | 31.977     |   0.0 | 97.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19271    | 0.19271    | 0.19271    |   0.0 |  0.59
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.43164    | 0.43164    | 0.43164    |   0.0 |  1.32
Other   |            | 0.06159    |            |       |  0.19

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8161 ave 8161 max 8161 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:  562142 ave 562142 max 562142 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 562142
Ave neighs/atom = 140.536
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 = 292.929533341902, Press = 0.0100052523400964
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   -11088.199   -11088.199   -11239.366   -11239.366    292.44234    292.44234    69941.867    69941.867   -1064.2727   -1064.2727 
   24000   -11087.976   -11087.976   -11240.756   -11240.756    295.56372    295.56372    69822.022    69822.022     582.0965     582.0965 
Loop time of 33.0331 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.616 ns/day, 9.176 hours/ns, 30.273 timesteps/s
34.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.32      | 32.32      | 32.32      |   0.0 | 97.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21175    | 0.21175    | 0.21175    |   0.0 |  0.64
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.40001    | 0.40001    | 0.40001    |   0.0 |  1.21
Other   |            | 0.1012     |            |       |  0.31

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8160 ave 8160 max 8160 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:  561962 ave 561962 max 561962 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 561962
Ave neighs/atom = 140.49
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 = 292.944154083843, Press = -0.427824956086241
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   -11087.976   -11087.976   -11240.756   -11240.756    295.56372    295.56372    69822.022    69822.022     582.0965     582.0965 
   25000    -11089.22    -11089.22   -11240.095   -11240.095     291.8792     291.8792    69882.926    69882.926   -349.14742   -349.14742 
Loop time of 33.6496 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.568 ns/day, 9.347 hours/ns, 29.718 timesteps/s
34.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.874     | 32.874     | 32.874     |   0.0 | 97.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17263    | 0.17263    | 0.17263    |   0.0 |  0.51
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.50112    | 0.50112    | 0.50112    |   0.0 |  1.49
Other   |            | 0.1018     |            |       |  0.30

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8161 ave 8161 max 8161 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:  562482 ave 562482 max 562482 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 562482
Ave neighs/atom = 140.62
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 = 293.087492793072, Press = -1.30054867086312
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    -11089.22    -11089.22   -11240.095   -11240.095     291.8792     291.8792    69882.926    69882.926   -349.14742   -349.14742 
   26000   -11089.534   -11089.534   -11241.123   -11241.123    293.25877    293.25877    69941.548    69941.548   -1265.9659   -1265.9659 
Loop time of 32.735 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.639 ns/day, 9.093 hours/ns, 30.548 timesteps/s
35.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.853     | 31.853     | 31.853     |   0.0 | 97.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23143    | 0.23143    | 0.23143    |   0.0 |  0.71
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.63002    | 0.63002    | 0.63002    |   0.0 |  1.92
Other   |            | 0.02081    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8161 ave 8161 max 8161 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:  562018 ave 562018 max 562018 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 562018
Ave neighs/atom = 140.505
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 = 293.05474314283, Press = 1.4987794529035
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   -11089.534   -11089.534   -11241.123   -11241.123    293.25877    293.25877    69941.548    69941.548   -1265.9659   -1265.9659 
   27000    -11090.81    -11090.81   -11244.447   -11244.447    297.22192    297.22192    69706.241    69706.241    1780.1791    1780.1791 
Loop time of 33.1616 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.605 ns/day, 9.212 hours/ns, 30.155 timesteps/s
34.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.478     | 32.478     | 32.478     |   0.0 | 97.94
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09164    | 0.09164    | 0.09164    |   0.0 |  0.28
Output  | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 |   0.0 |  0.00
Modify  | 0.50109    | 0.50109    | 0.50109    |   0.0 |  1.51
Other   |            | 0.0913     |            |       |  0.28

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8158 ave 8158 max 8158 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:  561758 ave 561758 max 561758 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 561758
Ave neighs/atom = 140.44
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 = 293.054091230841, Press = 1.25033898136403
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    -11090.81    -11090.81   -11244.447   -11244.447    297.22192    297.22192    69706.241    69706.241    1780.1791    1780.1791 
   28000    -11087.53    -11087.53   -11239.024   -11239.024    293.07463    293.07463    69893.598    69893.598   -393.77571   -393.77571 
Loop time of 32.5781 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.652 ns/day, 9.049 hours/ns, 30.695 timesteps/s
35.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.912     | 31.912     | 31.912     |   0.0 | 97.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11165    | 0.11165    | 0.11165    |   0.0 |  0.34
Output  | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 |   0.0 |  0.00
Modify  | 0.46695    | 0.46695    | 0.46695    |   0.0 |  1.43
Other   |            | 0.08787    |            |       |  0.27

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8178 ave 8178 max 8178 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:  562424 ave 562424 max 562424 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 562424
Ave neighs/atom = 140.606
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 = 293.062900034748, Press = -1.70621976520702
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    -11087.53    -11087.53   -11239.024   -11239.024    293.07463    293.07463    69893.598    69893.598   -393.77571   -393.77571 
   29000   -11094.365   -11094.365   -11241.266   -11241.266    284.19125    284.19125    69886.391    69886.391   -546.93604   -546.93604 
Loop time of 33.6512 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.568 ns/day, 9.348 hours/ns, 29.717 timesteps/s
34.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.957     | 32.957     | 32.957     |   0.0 | 97.94
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17252    | 0.17252    | 0.17252    |   0.0 |  0.51
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.44075    | 0.44075    | 0.44075    |   0.0 |  1.31
Other   |            | 0.08135    |            |       |  0.24

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8165 ave 8165 max 8165 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:  562102 ave 562102 max 562102 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 562102
Ave neighs/atom = 140.525
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 = 293.103103950594, Press = 1.0258611153715
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   -11094.365   -11094.365   -11241.266   -11241.266    284.19125    284.19125    69886.391    69886.391   -546.93604   -546.93604 
   30000   -11087.278   -11087.278   -11240.456   -11240.456    296.33325    296.33325     69814.44     69814.44    629.59611    629.59611 
Loop time of 32.7974 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.634 ns/day, 9.110 hours/ns, 30.490 timesteps/s
35.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.024     | 32.024     | 32.024     |   0.0 | 97.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15212    | 0.15212    | 0.15212    |   0.0 |  0.46
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.60028    | 0.60028    | 0.60028    |   0.0 |  1.83
Other   |            | 0.02093    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8161 ave 8161 max 8161 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:  561762 ave 561762 max 561762 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 561762
Ave neighs/atom = 140.44
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_T293.15.out"  else  "print 'not_converged'  file output/vol_T293.15.out"
print '${V}'  file output/vol_T293.15.out
69848.9281226152

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0