# 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 3.9211411714553863*${_u_distance}
variable latticeconst_converted equal 3.9211411714553863*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.92114117145539
Lattice spacing in x,y,z = 3.92114 3.92114 3.92114
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (39.2114 39.2114 39.2114)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000354052 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_SchopfBrommerFrigan_2012_AlMnPd__MO_137572817842_000
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 60288.9104073646    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 60288.9104073646/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 60288.9104073646/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 60288.9104073646/(1*1*${_u_distance})
variable      V0_metal equal 60288.9104073646/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 60288.9104073646*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 60288.9104073646 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 = 9
  ghost atom cutoff = 9
  binsize = 4.5, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 9
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -20642.918   -20642.918   -20794.451   -20794.451       293.15       293.15     60288.91     60288.91    2684.6895    2684.6895 
    1000    -20485.56    -20485.56   -20644.657   -20644.657    307.78395    307.78395    60380.027    60380.027    -2529.855    -2529.855 
Loop time of 23.6564 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.652 ns/day, 6.571 hours/ns, 42.272 timesteps/s
64.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.28      | 23.28      | 23.28      |   0.0 | 98.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1145     | 0.1145     | 0.1145     |   0.0 |  0.48
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.21977    | 0.21977    | 0.21977    |   0.0 |  0.93
Other   |            | 0.04171    |            |       |  0.18

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:  800000 ave 800000 max 800000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 800000
Ave neighs/atom = 200
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) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000    -20485.56    -20485.56   -20644.657   -20644.657    307.78395    307.78395    60380.027    60380.027    -2529.855    -2529.855 
    2000     -20493.1     -20493.1   -20643.998   -20643.998    291.92369    291.92369    60349.259    60349.259    76.855957    76.855957 
Loop time of 34.5229 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.503 ns/day, 9.590 hours/ns, 28.966 timesteps/s
45.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.055     | 34.055     | 34.055     |   0.0 | 98.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093985   | 0.093985   | 0.093985   |   0.0 |  0.27
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.3527     | 0.3527     | 0.3527     |   0.0 |  1.02
Other   |            | 0.02157    |            |       |  0.06

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:  800218 ave 800218 max 800218 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 800218
Ave neighs/atom = 200.054
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) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000     -20493.1     -20493.1   -20643.998   -20643.998    291.92369    291.92369    60349.259    60349.259    76.855957    76.855957 
    3000   -20493.568   -20493.568   -20647.602   -20647.602    297.98963    297.98963    60347.556    60347.556    258.00859    258.00859 
Loop time of 37.7435 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.289 ns/day, 10.484 hours/ns, 26.495 timesteps/s
41.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.31      | 37.31      | 37.31      |   0.0 | 98.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11359    | 0.11359    | 0.11359    |   0.0 |  0.30
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.26204    | 0.26204    | 0.26204    |   0.0 |  0.69
Other   |            | 0.05804    |            |       |  0.15

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:  800184 ave 800184 max 800184 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 800184
Ave neighs/atom = 200.046
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) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -20493.568   -20493.568   -20647.602   -20647.602    297.98963    297.98963    60347.556    60347.556    258.00859    258.00859 
    4000   -20489.605   -20489.605   -20651.029   -20651.029    312.28516    312.28516    60378.317    60378.317    -1944.122    -1944.122 
Loop time of 37.4617 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.306 ns/day, 10.406 hours/ns, 26.694 timesteps/s
41.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.664     | 36.664     | 36.664     |   0.0 | 97.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13279    | 0.13279    | 0.13279    |   0.0 |  0.35
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.56286    | 0.56286    | 0.56286    |   0.0 |  1.50
Other   |            | 0.1018     |            |       |  0.27

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:  800214 ave 800214 max 800214 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 800214
Ave neighs/atom = 200.054
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) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -20489.605   -20489.605   -20651.029   -20651.029    312.28516    312.28516    60378.317    60378.317    -1944.122    -1944.122 
    5000   -20494.154   -20494.154   -20641.224   -20641.224    284.51579    284.51579    60364.571    60364.571   -1080.9624   -1080.9624 
Loop time of 38.741 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.230 ns/day, 10.761 hours/ns, 25.812 timesteps/s
40.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.155     | 38.155     | 38.155     |   0.0 | 98.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15427    | 0.15427    | 0.15427    |   0.0 |  0.40
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.37       | 0.37       | 0.37       |   0.0 |  0.96
Other   |            | 0.06181    |            |       |  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:  800182 ave 800182 max 800182 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 800182
Ave neighs/atom = 200.046
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 = 289.621263159904, Press = -86.915287834389
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -20494.154   -20494.154   -20641.224   -20641.224    284.51579    284.51579    60364.571    60364.571   -1080.9624   -1080.9624 
    6000   -20491.594   -20491.594   -20644.237   -20644.237     295.2997     295.2997    60320.966    60320.966    1722.2549    1722.2549 
Loop time of 36.9921 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.336 ns/day, 10.276 hours/ns, 27.033 timesteps/s
42.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.348     | 36.348     | 36.348     |   0.0 | 98.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1541     | 0.1541     | 0.1541     |   0.0 |  0.42
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.42826    | 0.42826    | 0.42826    |   0.0 |  1.16
Other   |            | 0.06209    |            |       |  0.17

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:  800184 ave 800184 max 800184 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 800184
Ave neighs/atom = 200.046
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 = 293.534664912192, Press = -26.9461296904089
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -20491.594   -20491.594   -20644.237   -20644.237     295.2997     295.2997    60320.966    60320.966    1722.2549    1722.2549 
    7000   -20491.888   -20491.888    -20641.31    -20641.31    289.06685    289.06685    60338.945    60338.945    406.75744    406.75744 
Loop time of 37.699 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.292 ns/day, 10.472 hours/ns, 26.526 timesteps/s
41.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.024     | 37.024     | 37.024     |   0.0 | 98.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15417    | 0.15417    | 0.15417    |   0.0 |  0.41
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.47808    | 0.47808    | 0.47808    |   0.0 |  1.27
Other   |            | 0.04229    |            |       |  0.11

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:  800212 ave 800212 max 800212 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 800212
Ave neighs/atom = 200.053
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 = 293.035713493369, Press = 3.40211017211081
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -20491.888   -20491.888    -20641.31    -20641.31    289.06685    289.06685    60338.945    60338.945    406.75744    406.75744 
    8000   -20493.068   -20493.068   -20645.995   -20645.995    295.84793    295.84793    60349.049    60349.049    128.23789    128.23789 
Loop time of 38.1363 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.266 ns/day, 10.593 hours/ns, 26.222 timesteps/s
41.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.628     | 37.628     | 37.628     |   0.0 | 98.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12373    | 0.12373    | 0.12373    |   0.0 |  0.32
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.34344    | 0.34344    | 0.34344    |   0.0 |  0.90
Other   |            | 0.04162    |            |       |  0.11

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:  800228 ave 800228 max 800228 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 800228
Ave neighs/atom = 200.057
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 = 292.978968581026, Press = -10.9232760187897
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -20493.068   -20493.068   -20645.995   -20645.995    295.84793    295.84793    60349.049    60349.049    128.23789    128.23789 
    9000   -20488.572   -20488.572    -20641.48    -20641.48    295.81031    295.81031    60375.022    60375.022    -1824.417    -1824.417 
Loop time of 35.9278 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.405 ns/day, 9.980 hours/ns, 27.834 timesteps/s
43.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.415     | 35.415     | 35.415     |   0.0 | 98.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.083424   | 0.083424   | 0.083424   |   0.0 |  0.23
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.3881     | 0.3881     | 0.3881     |   0.0 |  1.08
Other   |            | 0.04153    |            |       |  0.12

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:  800184 ave 800184 max 800184 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 800184
Ave neighs/atom = 200.046
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 = 292.895918189464, Press = -0.1600820667072
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -20488.572   -20488.572    -20641.48    -20641.48    295.81031    295.81031    60375.022    60375.022    -1824.417    -1824.417 
   10000   -20494.163   -20494.163   -20646.333   -20646.333    294.38299    294.38299    60291.926    60291.926    3664.6467    3664.6467 
Loop time of 34.5822 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.498 ns/day, 9.606 hours/ns, 28.917 timesteps/s
45.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.034     | 34.034     | 34.034     |   0.0 | 98.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11384    | 0.11384    | 0.11384    |   0.0 |  0.33
Output  | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 |   0.0 |  0.00
Modify  | 0.39306    | 0.39306    | 0.39306    |   0.0 |  1.14
Other   |            | 0.0417     |            |       |  0.12

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:  800230 ave 800230 max 800230 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 800230
Ave neighs/atom = 200.058
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 = 293.173067226546, Press = -1.8636047951793
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -20494.163   -20494.163   -20646.333   -20646.333    294.38299    294.38299    60291.926    60291.926    3664.6467    3664.6467 
   11000   -20492.895   -20492.895   -20642.635   -20642.635    289.68195    289.68195     60378.96     60378.96   -2240.3582   -2240.3582 
Loop time of 33.4271 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.585 ns/day, 9.285 hours/ns, 29.916 timesteps/s
47.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.824     | 32.824     | 32.824     |   0.0 | 98.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13405    | 0.13405    | 0.13405    |   0.0 |  0.40
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.38709    | 0.38709    | 0.38709    |   0.0 |  1.16
Other   |            | 0.08189    |            |       |  0.24

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:  800228 ave 800228 max 800228 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 800228
Ave neighs/atom = 200.057
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 = 293.242826315606, Press = -4.14286824604897
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -20492.895   -20492.895   -20642.635   -20642.635    289.68195    289.68195     60378.96     60378.96   -2240.3582   -2240.3582 
   12000   -20492.913   -20492.913   -20645.871   -20645.871    295.90882    295.90882    60345.901    60345.901   -104.27219   -104.27219 
Loop time of 35.1893 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.455 ns/day, 9.775 hours/ns, 28.418 timesteps/s
44.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.648     | 34.648     | 34.648     |   0.0 | 98.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13336    | 0.13336    | 0.13336    |   0.0 |  0.38
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.38629    | 0.38629    | 0.38629    |   0.0 |  1.10
Other   |            | 0.02156    |            |       |  0.06

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:  800218 ave 800218 max 800218 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 800218
Ave neighs/atom = 200.054
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 = 293.202179948724, Press = -2.25109759812846
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -20492.913   -20492.913   -20645.871   -20645.871    295.90882    295.90882    60345.901    60345.901   -104.27219   -104.27219 
   13000   -20492.637   -20492.637   -20642.048   -20642.048    289.04628    289.04628    60339.746    60339.746    285.01937    285.01937 
Loop time of 33.605 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.571 ns/day, 9.335 hours/ns, 29.758 timesteps/s
46.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.102     | 33.102     | 33.102     |   0.0 | 98.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15579    | 0.15579    | 0.15579    |   0.0 |  0.46
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.32519    | 0.32519    | 0.32519    |   0.0 |  0.97
Other   |            | 0.02151    |            |       |  0.06

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:  800218 ave 800218 max 800218 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 800218
Ave neighs/atom = 200.054
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 = 293.050675898832, Press = -2.69018875874868
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -20492.637   -20492.637   -20642.048   -20642.048    289.04628    289.04628    60339.746    60339.746    285.01937    285.01937 
   14000   -20488.358   -20488.358   -20641.735   -20641.735    296.71657    296.71657    60347.907    60347.907   -98.314111   -98.314111 
Loop time of 33.0086 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.617 ns/day, 9.169 hours/ns, 30.295 timesteps/s
47.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.501     | 32.501     | 32.501     |   0.0 | 98.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05375    | 0.05375    | 0.05375    |   0.0 |  0.16
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.41239    | 0.41239    | 0.41239    |   0.0 |  1.25
Other   |            | 0.04172    |            |       |  0.13

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:  800262 ave 800262 max 800262 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 800262
Ave neighs/atom = 200.065
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 = 293.30139571815, Press = -1.59622071052661
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -20488.358   -20488.358   -20641.735   -20641.735    296.71657    296.71657    60347.907    60347.907   -98.314111   -98.314111 
   15000   -20495.264   -20495.264   -20645.603   -20645.603    290.84087    290.84087    60338.813    60338.813    284.99274    284.99274 
Loop time of 31.9712 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.702 ns/day, 8.881 hours/ns, 31.278 timesteps/s
49.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.529     | 31.529     | 31.529     |   0.0 | 98.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.0935     | 0.0935     | 0.0935     |   0.0 |  0.29
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.30717    | 0.30717    | 0.30717    |   0.0 |  0.96
Other   |            | 0.04155    |            |       |  0.13

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:  800274 ave 800274 max 800274 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 800274
Ave neighs/atom = 200.069
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 = 293.375196580039, Press = -2.2479305100425
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -20495.264   -20495.264   -20645.603   -20645.603    290.84087    290.84087    60338.813    60338.813    284.99274    284.99274 
   16000   -20491.972   -20491.972   -20643.884   -20643.884    293.88314    293.88314    60335.193    60335.193    714.41783    714.41783 
Loop time of 30.7169 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.813 ns/day, 8.532 hours/ns, 32.555 timesteps/s
50.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.247     | 30.247     | 30.247     |   0.0 | 98.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093688   | 0.093688   | 0.093688   |   0.0 |  0.31
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.33467    | 0.33467    | 0.33467    |   0.0 |  1.09
Other   |            | 0.04124    |            |       |  0.13

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:  800224 ave 800224 max 800224 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 800224
Ave neighs/atom = 200.056
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 = 293.186397245885, Press = -2.83341521319221
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -20491.972   -20491.972   -20643.884   -20643.884    293.88314    293.88314    60335.193    60335.193    714.41783    714.41783 
   17000   -20493.162   -20493.162   -20647.223   -20647.223    298.04111    298.04111    60353.015    60353.015   -301.01588   -301.01588 
Loop time of 31.0426 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.783 ns/day, 8.623 hours/ns, 32.214 timesteps/s
51.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.609     | 30.609     | 30.609     |   0.0 | 98.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05438    | 0.05438    | 0.05438    |   0.0 |  0.18
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.31691    | 0.31691    | 0.31691    |   0.0 |  1.02
Other   |            | 0.06183    |            |       |  0.20

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:  800214 ave 800214 max 800214 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 800214
Ave neighs/atom = 200.054
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 = 293.174556836172, Press = -2.47667500735109
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -20493.162   -20493.162   -20647.223   -20647.223    298.04111    298.04111    60353.015    60353.015   -301.01588   -301.01588 
   18000   -20487.469   -20487.469   -20640.522   -20640.522    296.09139    296.09139    60377.604    60377.604   -1763.7334   -1763.7334 
Loop time of 30.6357 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.820 ns/day, 8.510 hours/ns, 32.642 timesteps/s
51.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.193     | 30.193     | 30.193     |   0.0 | 98.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093972   | 0.093972   | 0.093972   |   0.0 |  0.31
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.32709    | 0.32709    | 0.32709    |   0.0 |  1.07
Other   |            | 0.02158    |            |       |  0.07

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:  800198 ave 800198 max 800198 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 800198
Ave neighs/atom = 200.049
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 = 293.316441216521, Press = 1.33676760057939
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -20487.469   -20487.469   -20640.522   -20640.522    296.09139    296.09139    60377.604    60377.604   -1763.7334   -1763.7334 
   19000   -20493.078   -20493.078   -20640.878   -20640.878    285.92907    285.92907    60298.343    60298.343    3418.0382    3418.0382 
Loop time of 28.5771 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.023 ns/day, 7.938 hours/ns, 34.993 timesteps/s
55.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.111     | 28.111     | 28.111     |   0.0 | 98.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.053906   | 0.053906   | 0.053906   |   0.0 |  0.19
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.39002    | 0.39002    | 0.39002    |   0.0 |  1.36
Other   |            | 0.022      |            |       |  0.08

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:  800158 ave 800158 max 800158 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 800158
Ave neighs/atom = 200.04
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 = 293.339296874423, Press = -1.75128418117886
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -20493.078   -20493.078   -20640.878   -20640.878    285.92907    285.92907    60298.343    60298.343    3418.0382    3418.0382 
   20000    -20498.45    -20498.45     -20647.1     -20647.1    287.57374    287.57374    60367.731    60367.731   -1273.1582   -1273.1582 
Loop time of 26.3353 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.281 ns/day, 7.315 hours/ns, 37.972 timesteps/s
59.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.895     | 25.895     | 25.895     |   0.0 | 98.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1126     | 0.1126     | 0.1126     |   0.0 |  0.43
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.26551    | 0.26551    | 0.26551    |   0.0 |  1.01
Other   |            | 0.06188    |            |       |  0.23

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:  800280 ave 800280 max 800280 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 800280
Ave neighs/atom = 200.07
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.344047007437, Press = -0.696973717481792
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000    -20498.45    -20498.45     -20647.1     -20647.1    287.57374    287.57374    60367.731    60367.731   -1273.1582   -1273.1582 
   21000   -20492.113   -20492.113   -20642.496   -20642.496    290.92602    290.92602        60322        60322    1441.2833    1441.2833 
Loop time of 25.2998 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.415 ns/day, 7.028 hours/ns, 39.526 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    | 24.847     | 24.847     | 24.847     |   0.0 | 98.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073937   | 0.073937   | 0.073937   |   0.0 |  0.29
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.35684    | 0.35684    | 0.35684    |   0.0 |  1.41
Other   |            | 0.02167    |            |       |  0.09

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:  800144 ave 800144 max 800144 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 800144
Ave neighs/atom = 200.036
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 = 293.252382775687, Press = -0.913918956081353
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -20492.113   -20492.113   -20642.496   -20642.496    290.92602    290.92602        60322        60322    1441.2833    1441.2833 
   22000   -20492.139   -20492.139   -20646.726   -20646.726     299.0589     299.0589     60363.24     60363.24   -959.13289   -959.13289 
Loop time of 25.5541 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.381 ns/day, 7.098 hours/ns, 39.133 timesteps/s
61.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.252     | 25.252     | 25.252     |   0.0 | 98.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.074967   | 0.074967   | 0.074967   |   0.0 |  0.29
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.20525    | 0.20525    | 0.20525    |   0.0 |  0.80
Other   |            | 0.02154    |            |       |  0.08

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:  800244 ave 800244 max 800244 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 800244
Ave neighs/atom = 200.061
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 = 293.204532824548, Press = -1.77374659760501
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -20492.139   -20492.139   -20646.726   -20646.726     299.0589     299.0589     60363.24     60363.24   -959.13289   -959.13289 
   23000    -20496.79    -20496.79   -20646.144   -20646.144     288.9348     288.9348     60368.46     60368.46   -1484.5839   -1484.5839 
Loop time of 22.1327 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.904 ns/day, 6.148 hours/ns, 45.182 timesteps/s
71.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.831     | 21.831     | 21.831     |   0.0 | 98.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.053649   | 0.053649   | 0.053649   |   0.0 |  0.24
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.20602    | 0.20602    | 0.20602    |   0.0 |  0.93
Other   |            | 0.04181    |            |       |  0.19

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  800162 ave 800162 max 800162 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 800162
Ave neighs/atom = 200.041
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 = 293.148328387947, Press = 0.43298403936294
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000    -20496.79    -20496.79   -20646.144   -20646.144     288.9348     288.9348     60368.46     60368.46   -1484.5839   -1484.5839 
   24000   -20491.419   -20491.419   -20641.739   -20641.739    290.80431    290.80431    60311.204    60311.204    2331.9814    2331.9814 
Loop time of 27.2875 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.166 ns/day, 7.580 hours/ns, 36.647 timesteps/s
57.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.907     | 26.907     | 26.907     |   0.0 | 98.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093997   | 0.093997   | 0.093997   |   0.0 |  0.34
Output  | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 |   0.0 |  0.00
Modify  | 0.26493    | 0.26493    | 0.26493    |   0.0 |  0.97
Other   |            | 0.02166    |            |       |  0.08

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:  800168 ave 800168 max 800168 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 800168
Ave neighs/atom = 200.042
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
60346.9014629609

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0