# periodic boundary conditions along all three dimensions
boundary p p p

# Set neighbor skin
variable neigh_skin equal 2.0*${_u_distance}
variable neigh_skin equal 2.0*1
neighbor ${neigh_skin} bin
neighbor 2 bin

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 4.025435209274292*${_u_distance}
variable latticeconst_converted equal 4.025435209274292*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.02543520927429
Lattice spacing in x,y,z = 4.0254352 4.0254352 4.0254352
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (40.254352 40.254352 40.254352)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.001 seconds

variable mass_converted equal 26.981538*${_u_mass}
variable mass_converted equal 26.981538*1

kim_interactions Al
#=== BEGIN kim_interactions ==================================
variable kim_periodic equal 1
pair_style adp
pair_coeff * * /tmp/kim-shared-library-parameter-file-directory-XXXXXXpJNmqE/Si_Au_Al.adp.txt Al
#=== END kim_interactions ====================================


mass          1 ${mass_converted}
mass          1 26.981538

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 65228.6698989212    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 65228.6698989212/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 65228.6698989212/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 65228.6698989212/(1*1*${_u_distance})
variable      V0_metal equal 65228.6698989212/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 65228.6698989212*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 65228.6698989212 Angstroms^3

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

variable temp_converted equal 293.15*${_u_temperature}
variable temp_converted equal 293.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 293.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 0 1

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

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

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "293.15 - 0.2"
variable      T_up  equal  "293.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.1961461
  ghost atom cutoff = 8.1961461
  binsize = 4.0980731, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair adp, perpetual
      attributes: half, newton on
      pair build: half/bin/atomonly/newton
      stencil: half/bin/3d/newton
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -13372.489   -13372.489   -13524.021   -13524.021       293.15       293.15     65228.67     65228.67    2481.3404    2481.3404 
    1000   -13199.823   -13199.823   -13361.503   -13361.503     312.7797     312.7797    66985.045    66985.045   -1028.6426   -1028.6426 
Loop time of 45.9832 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.879 ns/day, 12.773 hours/ns, 21.747 timesteps/s
37.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.36      | 45.36      | 45.36      |   0.0 | 98.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14531    | 0.14531    | 0.14531    |   0.0 |  0.32
Output  | 6.13e-05   | 6.13e-05   | 6.13e-05   |   0.0 |  0.00
Modify  | 0.4416     | 0.4416     | 0.4416     |   0.0 |  0.96
Other   |            | 0.03577    |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        280000.0 ave      280000 max      280000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 280000
Ave neighs/atom = 70.000000
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) = 7.029 | 7.029 | 7.029 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -13199.823   -13199.823   -13361.503   -13361.503     312.7797     312.7797    66985.045    66985.045   -1028.6426   -1028.6426 
    2000   -13218.227   -13218.227    -13365.04    -13365.04    284.01796    284.01796    66842.722    66842.722   -62.477042   -62.477042 
Loop time of 45.9114 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.882 ns/day, 12.753 hours/ns, 21.781 timesteps/s
38.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.163     | 45.163     | 45.163     |   0.0 | 98.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13568    | 0.13568    | 0.13568    |   0.0 |  0.30
Output  | 4.09e-05   | 4.09e-05   | 4.09e-05   |   0.0 |  0.00
Modify  | 0.55234    | 0.55234    | 0.55234    |   0.0 |  1.20
Other   |            | 0.06017    |            |       |  0.13

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        7666.00 ave        7666 max        7666 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        276474.0 ave      276474 max      276474 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276474
Ave neighs/atom = 69.118500
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) = 7.029 | 7.029 | 7.029 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -13218.227   -13218.227    -13365.04    -13365.04    284.01796    284.01796    66842.722    66842.722   -62.477042   -62.477042 
    3000   -13208.299   -13208.299    -13361.85    -13361.85    297.05443    297.05443    66840.412    66840.412    375.67421    375.67421 
Loop time of 45.2124 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.911 ns/day, 12.559 hours/ns, 22.118 timesteps/s
38.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 44.679     | 44.679     | 44.679     |   0.0 | 98.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12163    | 0.12163    | 0.12163    |   0.0 |  0.27
Output  | 5.23e-05   | 5.23e-05   | 5.23e-05   |   0.0 |  0.00
Modify  | 0.37422    | 0.37422    | 0.37422    |   0.0 |  0.83
Other   |            | 0.03777    |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        7671.00 ave        7671 max        7671 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        276670.0 ave      276670 max      276670 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276670
Ave neighs/atom = 69.167500
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) = 7.029 | 7.029 | 7.029 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -13208.299   -13208.299    -13361.85    -13361.85    297.05443    297.05443    66840.412    66840.412    375.67421    375.67421 
    4000   -13213.724   -13213.724   -13364.553   -13364.553    291.78921    291.78921    66881.677    66881.677   -359.92493   -359.92493 
Loop time of 45.9213 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.881 ns/day, 12.756 hours/ns, 21.776 timesteps/s
38.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.318     | 45.318     | 45.318     |   0.0 | 98.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1025     | 0.1025     | 0.1025     |   0.0 |  0.22
Output  | 5.02e-05   | 5.02e-05   | 5.02e-05   |   0.0 |  0.00
Modify  | 0.47864    | 0.47864    | 0.47864    |   0.0 |  1.04
Other   |            | 0.02219    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        7659.00 ave        7659 max        7659 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        276609.0 ave      276609 max      276609 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276609
Ave neighs/atom = 69.152250
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) = 7.029 | 7.029 | 7.029 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -13213.724   -13213.724   -13364.553   -13364.553    291.78921    291.78921    66881.677    66881.677   -359.92493   -359.92493 
    5000   -13210.902   -13210.902   -13362.844   -13362.844    293.94295    293.94295    66908.314    66908.314   -489.92486   -489.92486 
Loop time of 45.1976 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.912 ns/day, 12.555 hours/ns, 22.125 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    | 44.529     | 44.529     | 44.529     |   0.0 | 98.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12419    | 0.12419    | 0.12419    |   0.0 |  0.27
Output  | 5.86e-05   | 5.86e-05   | 5.86e-05   |   0.0 |  0.00
Modify  | 0.4725     | 0.4725     | 0.4725     |   0.0 |  1.05
Other   |            | 0.07158    |            |       |  0.16

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        7649.00 ave        7649 max        7649 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        276562.0 ave      276562 max      276562 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276562
Ave neighs/atom = 69.140500
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 = 295.744177538578, Press = 347.981966768415
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -13210.902   -13210.902   -13362.844   -13362.844    293.94295    293.94295    66908.314    66908.314   -489.92486   -489.92486 
    6000   -13212.455   -13212.455   -13364.727   -13364.727    294.58067    294.58067     66776.94     66776.94    790.58659    790.58659 
Loop time of 37.6864 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.293 ns/day, 10.468 hours/ns, 26.535 timesteps/s
46.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.16      | 37.16      | 37.16      |   0.0 | 98.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.068014   | 0.068014   | 0.068014   |   0.0 |  0.18
Output  | 3.82e-05   | 3.82e-05   | 3.82e-05   |   0.0 |  0.00
Modify  | 0.42965    | 0.42965    | 0.42965    |   0.0 |  1.14
Other   |            | 0.02893    |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        7643.00 ave        7643 max        7643 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        276557.0 ave      276557 max      276557 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276557
Ave neighs/atom = 69.139250
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 = 293.107874621262, Press = 20.4651897469007
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -13212.455   -13212.455   -13364.727   -13364.727    294.58067    294.58067     66776.94     66776.94    790.58659    790.58659 
    7000   -13210.452   -13210.452   -13360.207   -13360.207    289.71138    289.71138    66883.734    66883.734   -8.5985056   -8.5985056 
Loop time of 26.6663 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.240 ns/day, 7.407 hours/ns, 37.501 timesteps/s
66.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.319     | 26.319     | 26.319     |   0.0 | 98.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.071602   | 0.071602   | 0.071602   |   0.0 |  0.27
Output  | 3.8e-05    | 3.8e-05    | 3.8e-05    |   0.0 |  0.00
Modify  | 0.25349    | 0.25349    | 0.25349    |   0.0 |  0.95
Other   |            | 0.02168    |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        7673.00 ave        7673 max        7673 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        276683.0 ave      276683 max      276683 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276683
Ave neighs/atom = 69.170750
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 = 293.281841462474, Press = -15.4588720017181
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -13210.452   -13210.452   -13360.207   -13360.207    289.71138    289.71138    66883.734    66883.734   -8.5985056   -8.5985056 
    8000   -13212.294   -13212.294   -13361.874   -13361.874    289.37441    289.37441    66917.768    66917.768   -513.40916   -513.40916 
Loop time of 25.8637 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.341 ns/day, 7.184 hours/ns, 38.664 timesteps/s
68.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.47      | 25.47      | 25.47      |   0.0 | 98.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07147    | 0.07147    | 0.07147    |   0.0 |  0.28
Output  | 3.13e-05   | 3.13e-05   | 3.13e-05   |   0.0 |  0.00
Modify  | 0.2806     | 0.2806     | 0.2806     |   0.0 |  1.08
Other   |            | 0.04184    |            |       |  0.16

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        7679.00 ave        7679 max        7679 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        276606.0 ave      276606 max      276606 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276606
Ave neighs/atom = 69.151500
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 = 293.11942168195, Press = 8.80930297426055
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -13212.294   -13212.294   -13361.874   -13361.874    289.37441    289.37441    66917.768    66917.768   -513.40916   -513.40916 
    9000   -13213.866   -13213.866   -13363.343   -13363.343    289.17263    289.17263    66768.374    66768.374    962.57636    962.57636 
Loop time of 25.7847 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.351 ns/day, 7.162 hours/ns, 38.783 timesteps/s
68.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.353     | 25.353     | 25.353     |   0.0 | 98.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072601   | 0.072601   | 0.072601   |   0.0 |  0.28
Output  | 3.61e-05   | 3.61e-05   | 3.61e-05   |   0.0 |  0.00
Modify  | 0.31728    | 0.31728    | 0.31728    |   0.0 |  1.23
Other   |            | 0.0417     |            |       |  0.16

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        7640.00 ave        7640 max        7640 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        276544.0 ave      276544 max      276544 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276544
Ave neighs/atom = 69.136000
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 = 293.149985303613, Press = 4.32919457711437
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -13213.866   -13213.866   -13363.343   -13363.343    289.17263    289.17263    66768.374    66768.374    962.57636    962.57636 
   10000   -13210.214   -13210.214   -13361.703   -13361.703     293.0648     293.0648    66839.237    66839.237    357.33206    357.33206 
Loop time of 28.3045 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.053 ns/day, 7.862 hours/ns, 35.330 timesteps/s
62.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.862     | 27.862     | 27.862     |   0.0 | 98.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.082426   | 0.082426   | 0.082426   |   0.0 |  0.29
Output  | 3.67e-05   | 3.67e-05   | 3.67e-05   |   0.0 |  0.00
Modify  | 0.33072    | 0.33072    | 0.33072    |   0.0 |  1.17
Other   |            | 0.02899    |            |       |  0.10

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        7677.00 ave        7677 max        7677 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        276740.0 ave      276740 max      276740 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276740
Ave neighs/atom = 69.185000
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 = 293.066032543579, Press = -1.34615360038264
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -13210.214   -13210.214   -13361.703   -13361.703     293.0648     293.0648    66839.237    66839.237    357.33206    357.33206 
   11000   -13220.789   -13220.789   -13368.699   -13368.699    286.14303    286.14303    66909.689    66909.689   -1071.4415   -1071.4415 
Loop time of 28.4388 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.038 ns/day, 7.900 hours/ns, 35.163 timesteps/s
62.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.021     | 28.021     | 28.021     |   0.0 | 98.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.071994   | 0.071994   | 0.071994   |   0.0 |  0.25
Output  | 3.67e-05   | 3.67e-05   | 3.67e-05   |   0.0 |  0.00
Modify  | 0.32356    | 0.32356    | 0.32356    |   0.0 |  1.14
Other   |            | 0.02185    |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        7697.00 ave        7697 max        7697 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        276716.0 ave      276716 max      276716 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276716
Ave neighs/atom = 69.179000
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 = 292.921093283182, Press = 1.29436145969581
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -13220.789   -13220.789   -13368.699   -13368.699    286.14303    286.14303    66909.689    66909.689   -1071.4415   -1071.4415 
   12000   -13210.999   -13210.999   -13365.451   -13365.451    298.79668    298.79668    66853.018    66853.018   -42.413823   -42.413823 
Loop time of 32.1323 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.689 ns/day, 8.926 hours/ns, 31.121 timesteps/s
55.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.499     | 31.499     | 31.499     |   0.0 | 98.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11256    | 0.11256    | 0.11256    |   0.0 |  0.35
Output  | 3.83e-05   | 3.83e-05   | 3.83e-05   |   0.0 |  0.00
Modify  | 0.43093    | 0.43093    | 0.43093    |   0.0 |  1.34
Other   |            | 0.08988    |            |       |  0.28

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        7648.00 ave        7648 max        7648 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        276566.0 ave      276566 max      276566 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276566
Ave neighs/atom = 69.141500
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 = 292.736174538437, Press = 6.78998134453553
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -13210.999   -13210.999   -13365.451   -13365.451    298.79668    298.79668    66853.018    66853.018   -42.413823   -42.413823 
   13000   -13215.893   -13215.893   -13365.698   -13365.698    289.80733    289.80733    66760.956    66760.956    846.74272    846.74272 
Loop time of 30.1324 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.867 ns/day, 8.370 hours/ns, 33.187 timesteps/s
58.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.781     | 29.781     | 29.781     |   0.0 | 98.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.091304   | 0.091304   | 0.091304   |   0.0 |  0.30
Output  | 4.02e-05   | 4.02e-05   | 4.02e-05   |   0.0 |  0.00
Modify  | 0.23768    | 0.23768    | 0.23768    |   0.0 |  0.79
Other   |            | 0.02206    |            |       |  0.07

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        7614.00 ave        7614 max        7614 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        276636.0 ave      276636 max      276636 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276636
Ave neighs/atom = 69.159000
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 = 292.678192573716, Press = 0.601000831404667
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -13215.893   -13215.893   -13365.698   -13365.698    289.80733    289.80733    66760.956    66760.956    846.74272    846.74272 
   14000   -13210.328   -13210.328   -13364.046   -13364.046    297.37779    297.37779    66970.687    66970.687   -1238.9174   -1238.9174 
Loop time of 26.4164 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.271 ns/day, 7.338 hours/ns, 37.855 timesteps/s
67.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.1       | 26.1       | 26.1       |   0.0 | 98.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.061058   | 0.061058   | 0.061058   |   0.0 |  0.23
Output  | 3.77e-05   | 3.77e-05   | 3.77e-05   |   0.0 |  0.00
Modify  | 0.21321    | 0.21321    | 0.21321    |   0.0 |  0.81
Other   |            | 0.04172    |            |       |  0.16

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        7617.00 ave        7617 max        7617 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        276763.0 ave      276763 max      276763 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276763
Ave neighs/atom = 69.190750
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 = 292.547063434337, Press = 0.364914852802416
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -13210.328   -13210.328   -13364.046   -13364.046    297.37779    297.37779    66970.687    66970.687   -1238.9174   -1238.9174 
   15000   -13214.461   -13214.461   -13365.011   -13365.011    291.24896    291.24896    66815.612    66815.612    263.31206    263.31206 
Loop time of 26.9841 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.202 ns/day, 7.496 hours/ns, 37.059 timesteps/s
66.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.572     | 26.572     | 26.572     |   0.0 | 98.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072243   | 0.072243   | 0.072243   |   0.0 |  0.27
Output  | 3.77e-05   | 3.77e-05   | 3.77e-05   |   0.0 |  0.00
Modify  | 0.31741    | 0.31741    | 0.31741    |   0.0 |  1.18
Other   |            | 0.02242    |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        7629.00 ave        7629 max        7629 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        276432.0 ave      276432 max      276432 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276432
Ave neighs/atom = 69.108000
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 = 292.570871161013, Press = 4.46855490314361
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -13214.461   -13214.461   -13365.011   -13365.011    291.24896    291.24896    66815.612    66815.612    263.31206    263.31206 
   16000   -13211.647   -13211.647   -13364.274   -13364.274    295.26817    295.26817    66819.112    66819.112    378.05105    378.05105 
Loop time of 29.5581 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.923 ns/day, 8.211 hours/ns, 33.832 timesteps/s
59.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.065     | 29.065     | 29.065     |   0.0 | 98.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.091969   | 0.091969   | 0.091969   |   0.0 |  0.31
Output  | 2.96e-05   | 2.96e-05   | 2.96e-05   |   0.0 |  0.00
Modify  | 0.3795     | 0.3795     | 0.3795     |   0.0 |  1.28
Other   |            | 0.02206    |            |       |  0.07

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        7646.00 ave        7646 max        7646 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        276702.0 ave      276702 max      276702 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276702
Ave neighs/atom = 69.175500
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 = 292.670691379333, Press = -0.410611883219524
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -13211.647   -13211.647   -13364.274   -13364.274    295.26817    295.26817    66819.112    66819.112    378.05105    378.05105 
   17000   -13208.486   -13208.486   -13361.757   -13361.757    296.51289    296.51289    66950.124    66950.124   -799.40184   -799.40184 
Loop time of 27.7632 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.112 ns/day, 7.712 hours/ns, 36.019 timesteps/s
64.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.475     | 27.475     | 27.475     |   0.0 | 98.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.051815   | 0.051815   | 0.051815   |   0.0 |  0.19
Output  | 3.5e-05    | 3.5e-05    | 3.5e-05    |   0.0 |  0.00
Modify  | 0.2149     | 0.2149     | 0.2149     |   0.0 |  0.77
Other   |            | 0.02179    |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        7692.00 ave        7692 max        7692 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        276711.0 ave      276711 max      276711 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276711
Ave neighs/atom = 69.177750
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 = 292.745881927673, Press = 0.390239835910773
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -13208.486   -13208.486   -13361.757   -13361.757    296.51289    296.51289    66950.124    66950.124   -799.40184   -799.40184 
   18000   -13213.956   -13213.956     -13364.2     -13364.2    290.65668    290.65668    66815.492    66815.492    371.52879    371.52879 
Loop time of 28.1478 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.070 ns/day, 7.819 hours/ns, 35.527 timesteps/s
64.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.738     | 27.738     | 27.738     |   0.0 | 98.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072526   | 0.072526   | 0.072526   |   0.0 |  0.26
Output  | 3.86e-05   | 3.86e-05   | 3.86e-05   |   0.0 |  0.00
Modify  | 0.29506    | 0.29506    | 0.29506    |   0.0 |  1.05
Other   |            | 0.04195    |            |       |  0.15

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        7651.00 ave        7651 max        7651 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        276490.0 ave      276490 max      276490 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276490
Ave neighs/atom = 69.122500
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 = 292.843910102825, Press = 1.50440704264614
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -13213.956   -13213.956     -13364.2     -13364.2    290.65668    290.65668    66815.492    66815.492    371.52879    371.52879 
   19000   -13212.789   -13212.789   -13364.224   -13364.224    292.96017    292.96017    66852.395    66852.395   -15.127509   -15.127509 
Loop time of 27.3222 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.162 ns/day, 7.590 hours/ns, 36.600 timesteps/s
64.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.992     | 26.992     | 26.992     |   0.0 | 98.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.071369   | 0.071369   | 0.071369   |   0.0 |  0.26
Output  | 3.68e-05   | 3.68e-05   | 3.68e-05   |   0.0 |  0.00
Modify  | 0.23726    | 0.23726    | 0.23726    |   0.0 |  0.87
Other   |            | 0.02168    |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        7650.00 ave        7650 max        7650 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        276623.0 ave      276623 max      276623 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276623
Ave neighs/atom = 69.155750
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 = 292.94780947577, Press = 0.408002278732831
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -13212.789   -13212.789   -13364.224   -13364.224    292.96017    292.96017    66852.395    66852.395   -15.127509   -15.127509 
   20000   -13212.836   -13212.836   -13364.769   -13364.769    293.92429    293.92429    66841.697    66841.697    77.455381    77.455381 
Loop time of 27.3548 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.158 ns/day, 7.599 hours/ns, 36.557 timesteps/s
64.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.051     | 27.051     | 27.051     |   0.0 | 98.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.083954   | 0.083954   | 0.083954   |   0.0 |  0.31
Output  | 3.03e-05   | 3.03e-05   | 3.03e-05   |   0.0 |  0.00
Modify  | 0.19765    | 0.19765    | 0.19765    |   0.0 |  0.72
Other   |            | 0.02186    |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        7698.00 ave        7698 max        7698 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        276584.0 ave      276584 max      276584 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276584
Ave neighs/atom = 69.146000
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 = 292.952885155995, Press = 1.26303902692317
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -13212.836   -13212.836   -13364.769   -13364.769    293.92429    293.92429    66841.697    66841.697    77.455381    77.455381 
   21000   -13209.998   -13209.998    -13361.64    -13361.64    293.35984    293.35984    66849.508    66849.508    225.46732    225.46732 
Loop time of 23.7988 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.630 ns/day, 6.611 hours/ns, 42.019 timesteps/s
74.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.498     | 23.498     | 23.498     |   0.0 | 98.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.054638   | 0.054638   | 0.054638   |   0.0 |  0.23
Output  | 3.74e-05   | 3.74e-05   | 3.74e-05   |   0.0 |  0.00
Modify  | 0.22335    | 0.22335    | 0.22335    |   0.0 |  0.94
Other   |            | 0.02288    |            |       |  0.10

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        7686.00 ave        7686 max        7686 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        276596.0 ave      276596 max      276596 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276596
Ave neighs/atom = 69.149000
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 = 293.023213899189, Press = 0.40305948328839
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -13209.998   -13209.998    -13361.64    -13361.64    293.35984    293.35984    66849.508    66849.508    225.46732    225.46732 
   22000    -13215.97    -13215.97   -13364.904   -13364.904    288.12257    288.12257    66879.641    66879.641   -416.59202   -416.59202 
Loop time of 25.4352 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.397 ns/day, 7.065 hours/ns, 39.316 timesteps/s
69.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.001     | 25.001     | 25.001     |   0.0 | 98.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11438    | 0.11438    | 0.11438    |   0.0 |  0.45
Output  | 3.77e-05   | 3.77e-05   | 3.77e-05   |   0.0 |  0.00
Modify  | 0.29798    | 0.29798    | 0.29798    |   0.0 |  1.17
Other   |            | 0.02215    |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        7637.00 ave        7637 max        7637 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        276625.0 ave      276625 max      276625 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276625
Ave neighs/atom = 69.156250
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
66856.1806825378

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0