# 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 3.9200808867812147*${_u_distance}
variable latticeconst_converted equal 3.9200808867812147*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.92008088678121
Lattice spacing in x,y,z = 3.92008 3.92008 3.92008
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (39.2008 39.2008 39.2008)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000344992 secs

variable mass_converted equal 195.078*${_u_mass}
variable mass_converted equal 195.078*1

# specify which KIM Model to use
pair_style    kim EAM_Dynamo_ZhouWadleyJohnson_2001_Pt__MO_102190350384_005
pair_coeff    * * Pt
mass          1 ${mass_converted}
mass          1 195.078

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 60240.0168928467    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 60240.0168928467/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 60240.0168928467/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 60240.0168928467/(1*1*${_u_distance})
variable      V0_metal equal 60240.0168928467/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 60240.0168928467*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 60240.0168928467 Angstroms^3

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

variable temp_converted equal 253.15*${_u_temperature}
variable temp_converted equal 253.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 253.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 0 1

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

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

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "253.15 - 0.2"
variable      T_up  equal  "253.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.19819
  ghost atom cutoff = 8.19819
  binsize = 4.0991, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.19819
      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   -22949.133   -22949.133   -23079.989   -23079.989       253.15       253.15    60240.017    60240.017    2352.5111    2352.5111 
    1000    -22798.64    -22798.64   -22932.143   -22932.143    258.27158    258.27158    60800.768    60800.768    507.69187    507.69187 
Loop time of 23.9246 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.611 ns/day, 6.646 hours/ns, 41.798 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    | 23.367     | 23.367     | 23.367     |   0.0 | 97.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15364    | 0.15364    | 0.15364    |   0.0 |  0.64
Output  | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 |   0.0 |  0.00
Modify  | 0.34258    | 0.34258    | 0.34258    |   0.0 |  1.43
Other   |            | 0.06129    |            |       |  0.26

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

Total # of neighbors = 560000
Ave neighs/atom = 140
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000    -22798.64    -22798.64   -22932.143   -22932.143    258.27158    258.27158    60800.768    60800.768    507.69187    507.69187 
    2000   -22815.643   -22815.643   -22938.734   -22938.734    238.12788    238.12788    60800.194    60800.194   -643.75539   -643.75539 
Loop time of 25.2341 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.424 ns/day, 7.009 hours/ns, 39.629 timesteps/s
47.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.794     | 24.794     | 24.794     |   0.0 | 98.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093179   | 0.093179   | 0.093179   |   0.0 |  0.37
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.32494    | 0.32494    | 0.32494    |   0.0 |  1.29
Other   |            | 0.02193    |            |       |  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:  571186 ave 571186 max 571186 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 571186
Ave neighs/atom = 142.797
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   -22815.643   -22815.643   -22938.734   -22938.734    238.12788    238.12788    60800.194    60800.194   -643.75539   -643.75539 
    3000   -22806.237   -22806.237   -22940.381   -22940.381     259.5112     259.5112    60804.973    60804.973   -768.87909   -768.87909 
Loop time of 25.5467 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.382 ns/day, 7.096 hours/ns, 39.144 timesteps/s
47.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.079     | 25.079     | 25.079     |   0.0 | 98.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10361    | 0.10361    | 0.10361    |   0.0 |  0.41
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.30212    | 0.30212    | 0.30212    |   0.0 |  1.18
Other   |            | 0.06216    |            |       |  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:  570202 ave 570202 max 570202 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 570202
Ave neighs/atom = 142.55
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   -22806.237   -22806.237   -22940.381   -22940.381     259.5112     259.5112    60804.973    60804.973   -768.87909   -768.87909 
    4000   -22814.369   -22814.369   -22942.825   -22942.825    248.50818    248.50818    60775.713    60775.713    -171.8127    -171.8127 
Loop time of 25.3793 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.404 ns/day, 7.050 hours/ns, 39.402 timesteps/s
47.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.883     | 24.883     | 24.883     |   0.0 | 98.04
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11342    | 0.11342    | 0.11342    |   0.0 |  0.45
Output  | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 |   0.0 |  0.00
Modify  | 0.34148    | 0.34148    | 0.34148    |   0.0 |  1.35
Other   |            | 0.04129    |            |       |  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:  570174 ave 570174 max 570174 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 570174
Ave neighs/atom = 142.543
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   -22814.369   -22814.369   -22942.825   -22942.825    248.50818    248.50818    60775.713    60775.713    -171.8127    -171.8127 
    5000    -22811.92    -22811.92   -22940.203   -22940.203    248.17349    248.17349    60786.198    60786.198    -182.0172    -182.0172 
Loop time of 25.2454 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.422 ns/day, 7.013 hours/ns, 39.611 timesteps/s
47.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.695     | 24.695     | 24.695     |   0.0 | 97.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15673    | 0.15673    | 0.15673    |   0.0 |  0.62
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.37215    | 0.37215    | 0.37215    |   0.0 |  1.47
Other   |            | 0.0212     |            |       |  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:  569610 ave 569610 max 569610 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 569610
Ave neighs/atom = 142.403
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 = 249.570038611368, Press = -70.6811538275125
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    -22811.92    -22811.92   -22940.203   -22940.203    248.17349    248.17349    60786.198    60786.198    -182.0172    -182.0172 
    6000   -22811.084   -22811.084   -22942.007   -22942.007    253.28011    253.28011    60772.312    60772.312     61.32497     61.32497 
Loop time of 25.3018 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.415 ns/day, 7.028 hours/ns, 39.523 timesteps/s
47.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.818     | 24.818     | 24.818     |   0.0 | 98.09
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05371    | 0.05371    | 0.05371    |   0.0 |  0.21
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.40891    | 0.40891    | 0.40891    |   0.0 |  1.62
Other   |            | 0.02113    |            |       |  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:  570410 ave 570410 max 570410 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 570410
Ave neighs/atom = 142.602
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 = 253.048546808485, Press = -22.4941118549853
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   -22811.084   -22811.084   -22942.007   -22942.007    253.28011    253.28011    60772.312    60772.312     61.32497     61.32497 
    7000   -22813.092   -22813.092   -22941.484   -22941.484    248.38418    248.38418    60738.529    60738.529    1799.6355    1799.6355 
Loop time of 26.4373 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.268 ns/day, 7.344 hours/ns, 37.825 timesteps/s
45.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.815     | 25.815     | 25.815     |   0.0 | 97.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17372    | 0.17372    | 0.17372    |   0.0 |  0.66
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.38775    | 0.38775    | 0.38775    |   0.0 |  1.47
Other   |            | 0.06117    |            |       |  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:  570202 ave 570202 max 570202 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 570202
Ave neighs/atom = 142.55
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 = 253.263834697754, Press = -3.11342641865716
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   -22813.092   -22813.092   -22941.484   -22941.484    248.38418    248.38418    60738.529    60738.529    1799.6355    1799.6355 
    8000   -22808.338   -22808.338   -22942.166   -22942.166    258.89818    258.89818    60767.079    60767.079    440.02648    440.02648 
Loop time of 25.7392 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.357 ns/day, 7.150 hours/ns, 38.851 timesteps/s
46.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.219     | 25.219     | 25.219     |   0.0 | 97.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.053203   | 0.053203   | 0.053203   |   0.0 |  0.21
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.44579    | 0.44579    | 0.44579    |   0.0 |  1.73
Other   |            | 0.02096    |            |       |  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:  570994 ave 570994 max 570994 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 570994
Ave neighs/atom = 142.749
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 = 253.271167518695, Press = 12.1700832554325
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   -22808.338   -22808.338   -22942.166   -22942.166    258.89818    258.89818    60767.079    60767.079    440.02648    440.02648 
    9000   -22818.344   -22818.344    -22944.49    -22944.49    244.03815    244.03815    60809.881    60809.881   -1802.6675   -1802.6675 
Loop time of 23.2737 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.712 ns/day, 6.465 hours/ns, 42.967 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    | 22.873     | 22.873     | 22.873     |   0.0 | 98.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09364    | 0.09364    | 0.09364    |   0.0 |  0.40
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.26508    | 0.26508    | 0.26508    |   0.0 |  1.14
Other   |            | 0.04181    |            |       |  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:  570024 ave 570024 max 570024 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 570024
Ave neighs/atom = 142.506
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.931553316015, Press = -3.77227159556074
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   -22818.344   -22818.344    -22944.49    -22944.49    244.03815    244.03815    60809.881    60809.881   -1802.6675   -1802.6675 
   10000   -22808.882   -22808.882   -22937.199   -22937.199    248.23881    248.23881    60790.694    60790.694    146.01078    146.01078 
Loop time of 25.3483 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.409 ns/day, 7.041 hours/ns, 39.450 timesteps/s
47.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.946     | 24.946     | 24.946     |   0.0 | 98.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073848   | 0.073848   | 0.073848   |   0.0 |  0.29
Output  | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 |   0.0 |  0.00
Modify  | 0.24692    | 0.24692    | 0.24692    |   0.0 |  0.97
Other   |            | 0.08121    |            |       |  0.32

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:  569544 ave 569544 max 569544 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 569544
Ave neighs/atom = 142.386
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.978035424438, Press = -1.79221189019882
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   -22808.882   -22808.882   -22937.199   -22937.199    248.23881    248.23881    60790.694    60790.694    146.01078    146.01078 
   11000   -22811.207   -22811.207   -22944.259   -22944.259    257.39727    257.39727    60772.968    60772.968   -186.33906   -186.33906 
Loop time of 25.5251 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.385 ns/day, 7.090 hours/ns, 39.177 timesteps/s
47.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.943     | 24.943     | 24.943     |   0.0 | 97.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15383    | 0.15383    | 0.15383    |   0.0 |  0.60
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.40669    | 0.40669    | 0.40669    |   0.0 |  1.59
Other   |            | 0.02119    |            |       |  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:  570494 ave 570494 max 570494 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 570494
Ave neighs/atom = 142.624
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.993234583208, Press = 2.30614534940985
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   -22811.207   -22811.207   -22944.259   -22944.259    257.39727    257.39727    60772.968    60772.968   -186.33906   -186.33906 
   12000   -22808.713   -22808.713   -22940.733   -22940.733    255.40172    255.40172    60811.735    60811.735   -1234.1941   -1234.1941 
Loop time of 26.4181 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.270 ns/day, 7.338 hours/ns, 37.853 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    | 25.907     | 25.907     | 25.907     |   0.0 | 98.06
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11376    | 0.11376    | 0.11376    |   0.0 |  0.43
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.35652    | 0.35652    | 0.35652    |   0.0 |  1.35
Other   |            | 0.04128    |            |       |  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:  570032 ave 570032 max 570032 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 570032
Ave neighs/atom = 142.508
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 = 253.056261644008, Press = -0.956085371907153
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   -22808.713   -22808.713   -22940.733   -22940.733    255.40172    255.40172    60811.735    60811.735   -1234.1941   -1234.1941 
   13000   -22810.129   -22810.129   -22941.454   -22941.454    254.05644    254.05644    60766.991    60766.991    354.52604    354.52604 
Loop time of 24.3458 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.549 ns/day, 6.763 hours/ns, 41.075 timesteps/s
49.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.802     | 23.802     | 23.802     |   0.0 | 97.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11415    | 0.11415    | 0.11415    |   0.0 |  0.47
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.30873    | 0.30873    | 0.30873    |   0.0 |  1.27
Other   |            | 0.1214     |            |       |  0.50

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:  569994 ave 569994 max 569994 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 569994
Ave neighs/atom = 142.499
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 = 253.004715241205, Press = -2.9848167293974
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   -22810.129   -22810.129   -22941.454   -22941.454    254.05644    254.05644    60766.991    60766.991    354.52604    354.52604 
   14000   -22811.026   -22811.026   -22942.853   -22942.853    255.02815    255.02815    60762.619    60762.619    340.53014    340.53014 
Loop time of 23.8912 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.616 ns/day, 6.636 hours/ns, 41.856 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.408     | 23.408     | 23.408     |   0.0 | 97.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17322    | 0.17322    | 0.17322    |   0.0 |  0.73
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.24854    | 0.24854    | 0.24854    |   0.0 |  1.04
Other   |            | 0.06121    |            |       |  0.26

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:  570090 ave 570090 max 570090 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 570090
Ave neighs/atom = 142.523
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 = 253.185242437689, Press = 3.92964084658471
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   -22811.026   -22811.026   -22942.853   -22942.853    255.02815    255.02815    60762.619    60762.619    340.53014    340.53014 
   15000   -22810.631   -22810.631   -22942.382   -22942.382     254.8813     254.8813    60825.444    60825.444   -2061.5291   -2061.5291 
Loop time of 25.7155 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.360 ns/day, 7.143 hours/ns, 38.887 timesteps/s
47.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.21      | 25.21      | 25.21      |   0.0 | 98.04
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.087547   | 0.087547   | 0.087547   |   0.0 |  0.34
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.34605    | 0.34605    | 0.34605    |   0.0 |  1.35
Other   |            | 0.07145    |            |       |  0.28

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:  569878 ave 569878 max 569878 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 569878
Ave neighs/atom = 142.47
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 = 253.260190832621, Press = -1.87626161126942
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   -22810.631   -22810.631   -22942.382   -22942.382     254.8813     254.8813    60825.444    60825.444   -2061.5291   -2061.5291 
   16000   -22811.844   -22811.844   -22943.318   -22943.318    254.34441    254.34441    60748.412    60748.412     1110.267     1110.267 
Loop time of 29.3614 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.943 ns/day, 8.156 hours/ns, 34.058 timesteps/s
40.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.771     | 28.771     | 28.771     |   0.0 | 97.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14049    | 0.14049    | 0.14049    |   0.0 |  0.48
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.4089     | 0.4089     | 0.4089     |   0.0 |  1.39
Other   |            | 0.04101    |            |       |  0.14

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:  569510 ave 569510 max 569510 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 569510
Ave neighs/atom = 142.377
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 = 253.254368304038, Press = -0.883701624111036
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   -22811.844   -22811.844   -22943.318   -22943.318    254.34441    254.34441    60748.412    60748.412     1110.267     1110.267 
   17000   -22807.039   -22807.039   -22939.833   -22939.833    256.89943    256.89943    60764.816    60764.816    797.27257    797.27257 
Loop time of 27.0997 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.188 ns/day, 7.528 hours/ns, 36.901 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    | 26.494     | 26.494     | 26.494     |   0.0 | 97.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092654   | 0.092654   | 0.092654   |   0.0 |  0.34
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.48236    | 0.48236    | 0.48236    |   0.0 |  1.78
Other   |            | 0.0311     |            |       |  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:  570140 ave 570140 max 570140 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 570140
Ave neighs/atom = 142.535
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 = 253.263817528043, Press = 1.53622828071166
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   -22807.039   -22807.039   -22939.833   -22939.833    256.89943    256.89943    60764.816    60764.816    797.27257    797.27257 
   18000   -22811.057   -22811.057   -22940.439   -22940.439    250.29912    250.29912    60806.864    60806.864   -934.99162   -934.99162 
Loop time of 28.2607 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.057 ns/day, 7.850 hours/ns, 35.385 timesteps/s
42.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.702     | 27.702     | 27.702     |   0.0 | 98.02
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11255    | 0.11255    | 0.11255    |   0.0 |  0.40
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.40513    | 0.40513    | 0.40513    |   0.0 |  1.43
Other   |            | 0.04086    |            |       |  0.14

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:  570208 ave 570208 max 570208 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 570208
Ave neighs/atom = 142.552
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 = 253.29056136907, Press = 0.604816092451185
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   -22811.057   -22811.057   -22940.439   -22940.439    250.29912    250.29912    60806.864    60806.864   -934.99162   -934.99162 
   19000   -22813.783   -22813.783   -22945.874   -22945.874     255.5377     255.5377    60774.439    60774.439   -425.44535   -425.44535 
Loop time of 26.592 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.249 ns/day, 7.387 hours/ns, 37.605 timesteps/s
45.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.994     | 25.994     | 25.994     |   0.0 | 97.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15325    | 0.15325    | 0.15325    |   0.0 |  0.58
Output  | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 |   0.0 |  0.00
Modify  | 0.36342    | 0.36342    | 0.36342    |   0.0 |  1.37
Other   |            | 0.08131    |            |       |  0.31

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:  570082 ave 570082 max 570082 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 570082
Ave neighs/atom = 142.52
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 = 253.254438417612, Press = -1.01960077027639
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   -22813.783   -22813.783   -22945.874   -22945.874     255.5377     255.5377    60774.439    60774.439   -425.44535   -425.44535 
   20000   -22813.312   -22813.312   -22941.636   -22941.636    248.25062    248.25062    60739.878    60739.878    1607.6922    1607.6922 
Loop time of 25.0692 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.446 ns/day, 6.964 hours/ns, 39.890 timesteps/s
47.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.602     | 24.602     | 24.602     |   0.0 | 98.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09299    | 0.09299    | 0.09299    |   0.0 |  0.37
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.35338    | 0.35338    | 0.35338    |   0.0 |  1.41
Other   |            | 0.02057    |            |       |  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:  569774 ave 569774 max 569774 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 569774
Ave neighs/atom = 142.444
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 = 253.173166237774, Press = 0.231663059397977
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   -22813.312   -22813.312   -22941.636   -22941.636    248.25062    248.25062    60739.878    60739.878    1607.6922    1607.6922 
   21000    -22813.98    -22813.98   -22944.412   -22944.412    252.33023    252.33023    60775.831    60775.831   -343.44764   -343.44764 
Loop time of 26.631 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.244 ns/day, 7.398 hours/ns, 37.550 timesteps/s
44.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.035     | 26.035     | 26.035     |   0.0 | 97.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15354    | 0.15354    | 0.15354    |   0.0 |  0.58
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.36114    | 0.36114    | 0.36114    |   0.0 |  1.36
Other   |            | 0.08122    |            |       |  0.30

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:  570470 ave 570470 max 570470 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 570470
Ave neighs/atom = 142.618
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 = 253.177249854607, Press = 0.961396780176629
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    -22813.98    -22813.98   -22944.412   -22944.412    252.33023    252.33023    60775.831    60775.831   -343.44764   -343.44764 
   22000   -22806.849   -22806.849   -22940.694   -22940.694    258.93193    258.93193    60784.602    60784.602   -96.097101   -96.097101 
Loop time of 26.6968 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.236 ns/day, 7.416 hours/ns, 37.458 timesteps/s
45.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.118     | 26.118     | 26.118     |   0.0 | 97.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11319    | 0.11319    | 0.11319    |   0.0 |  0.42
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.42463    | 0.42463    | 0.42463    |   0.0 |  1.59
Other   |            | 0.04125    |            |       |  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:  569690 ave 569690 max 569690 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 569690
Ave neighs/atom = 142.423
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 = 253.178701698977, Press = -0.922660650753634
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   -22806.849   -22806.849   -22940.694   -22940.694    258.93193    258.93193    60784.602    60784.602   -96.097101   -96.097101 
   23000   -22815.227   -22815.227   -22942.208   -22942.208    245.65306    245.65306    60744.878    60744.878    1283.3283    1283.3283 
Loop time of 26.663 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.240 ns/day, 7.406 hours/ns, 37.505 timesteps/s
45.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.103     | 26.103     | 26.103     |   0.0 | 97.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17335    | 0.17335    | 0.17335    |   0.0 |  0.65
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.36529    | 0.36529    | 0.36529    |   0.0 |  1.37
Other   |            | 0.0211     |            |       |  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:  570012 ave 570012 max 570012 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 570012
Ave neighs/atom = 142.503
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 = 253.188366653397, Press = 1.07170204214008
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   -22815.227   -22815.227   -22942.208   -22942.208    245.65306    245.65306    60744.878    60744.878    1283.3283    1283.3283 
   24000   -22808.013   -22808.013   -22939.198   -22939.198    253.78692    253.78692    60830.218    60830.218   -1644.9273   -1644.9273 
Loop time of 25.2292 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.425 ns/day, 7.008 hours/ns, 39.637 timesteps/s
47.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.672     | 24.672     | 24.672     |   0.0 | 97.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17347    | 0.17347    | 0.17347    |   0.0 |  0.69
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.32246    | 0.32246    | 0.32246    |   0.0 |  1.28
Other   |            | 0.06119    |            |       |  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:  570196 ave 570196 max 570196 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 570196
Ave neighs/atom = 142.549
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 = 253.172935725227, Press = 0.214646443694705
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   -22808.013   -22808.013   -22939.198   -22939.198    253.78692    253.78692    60830.218    60830.218   -1644.9273   -1644.9273 
   25000   -22809.524   -22809.524   -22938.523   -22938.523    249.55631    249.55631    60751.826    60751.826    1634.6451    1634.6451 
Loop time of 25.8326 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.345 ns/day, 7.176 hours/ns, 38.711 timesteps/s
46.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.245     | 25.245     | 25.245     |   0.0 | 97.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11318    | 0.11318    | 0.11318    |   0.0 |  0.44
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.454      | 0.454      | 0.454      |   0.0 |  1.76
Other   |            | 0.02084    |            |       |  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:  569860 ave 569860 max 569860 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 569860
Ave neighs/atom = 142.465
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 = 253.177713527033, Press = -1.03334032527772
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   -22809.524   -22809.524   -22938.523   -22938.523    249.55631    249.55631    60751.826    60751.826    1634.6451    1634.6451 
   26000   -22808.987   -22808.987   -22942.333   -22942.333    257.96586    257.96586    60775.896    60775.896   -5.2016988   -5.2016988 
Loop time of 29.2843 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.950 ns/day, 8.135 hours/ns, 34.148 timesteps/s
40.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.87      | 28.87      | 28.87      |   0.0 | 98.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11258    | 0.11258    | 0.11258    |   0.0 |  0.38
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.261      | 0.261      | 0.261      |   0.0 |  0.89
Other   |            | 0.04084    |            |       |  0.14

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:  570660 ave 570660 max 570660 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 570660
Ave neighs/atom = 142.665
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 = 253.263696148375, Press = 0.654519166069552
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   -22808.987   -22808.987   -22942.333   -22942.333    257.96586    257.96586    60775.896    60775.896   -5.2016988   -5.2016988 
   27000   -22812.304   -22812.304   -22943.463   -22943.463    253.73517    253.73517    60798.705    60798.705   -1324.5362   -1324.5362 
Loop time of 29.2476 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.954 ns/day, 8.124 hours/ns, 34.191 timesteps/s
40.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.544     | 28.544     | 28.544     |   0.0 | 97.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092713   | 0.092713   | 0.092713   |   0.0 |  0.32
Output  | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 |   0.0 |  0.00
Modify  | 0.54937    | 0.54937    | 0.54937    |   0.0 |  1.88
Other   |            | 0.06153    |            |       |  0.21

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:  570334 ave 570334 max 570334 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 570334
Ave neighs/atom = 142.583
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 = 253.284614274312, Press = -0.568509239071089
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   -22812.304   -22812.304   -22943.463   -22943.463    253.73517    253.73517    60798.705    60798.705   -1324.5362   -1324.5362 
   28000    -22811.51    -22811.51   -22942.239   -22942.239    252.90465    252.90465    60750.251    60750.251    903.10692    903.10692 
Loop time of 30.2406 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.857 ns/day, 8.400 hours/ns, 33.068 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    | 29.629     | 29.629     | 29.629     |   0.0 | 97.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13406    | 0.13406    | 0.13406    |   0.0 |  0.44
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.35932    | 0.35932    | 0.35932    |   0.0 |  1.19
Other   |            | 0.1184     |            |       |  0.39

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:  569730 ave 569730 max 569730 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 569730
Ave neighs/atom = 142.433
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 = 253.282174602971, Press = -2.31652751740085
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    -22811.51    -22811.51   -22942.239   -22942.239    252.90465    252.90465    60750.251    60750.251    903.10692    903.10692 
   29000   -22814.454   -22814.454   -22943.387   -22943.387    249.42876    249.42876    60702.829    60702.829    3049.7266    3049.7266 
Loop time of 30.2499 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.856 ns/day, 8.403 hours/ns, 33.058 timesteps/s
39.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.624     | 29.624     | 29.624     |   0.0 | 97.93
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15415    | 0.15415    | 0.15415    |   0.0 |  0.51
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.41078    | 0.41078    | 0.41078    |   0.0 |  1.36
Other   |            | 0.06095    |            |       |  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:  569682 ave 569682 max 569682 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 569682
Ave neighs/atom = 142.421
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 = 253.263527222245, Press = 1.63974839763277
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   -22814.454   -22814.454   -22943.387   -22943.387    249.42876    249.42876    60702.829    60702.829    3049.7266    3049.7266 
   30000   -22808.919   -22808.919   -22940.548   -22940.548    254.64443    254.64443    60818.084    60818.084   -1437.9981   -1437.9981 
Loop time of 29.9941 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.881 ns/day, 8.332 hours/ns, 33.340 timesteps/s
39.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.439     | 29.439     | 29.439     |   0.0 | 98.15
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11271    | 0.11271    | 0.11271    |   0.0 |  0.38
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.41193    | 0.41193    | 0.41193    |   0.0 |  1.37
Other   |            | 0.03072    |            |       |  0.10

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:  570680 ave 570680 max 570680 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 570680
Ave neighs/atom = 142.67
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T253.15.out"  else  "print 'not_converged'  file output/vol_T253.15.out"
print '${V}'  file output/vol_T253.15.out
60776.2758327627

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0