# 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 2.880039922893047*${_u_distance}
variable latticeconst_converted equal 2.880039922893047*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  2.88003992289305
Lattice spacing in x,y,z = 2.88004 2.88004 2.88004
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (28.8004 28.8004 28.8004)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  create_atoms CPU = 0.000535965 secs

variable mass_converted equal 51.9961*${_u_mass}
variable mass_converted equal 51.9961*1

kim_interactions Cr
#=== BEGIN kim_interactions ==================================
pair_style adp
pair_coeff * * /tmp/kim-simulator-model-parameter-file-directory-XXXXXXKtxfoR/Cr.adp Cr
#=== END kim_interactions ====================================


mass          1 ${mass_converted}
mass          1 51.9961

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 23888.8654231032    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23888.8654231032/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23888.8654231032/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 23888.8654231032/(1*1*${_u_distance})
variable      V0_metal equal 23888.8654231032/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 23888.8654231032*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 23888.8654231032 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 = 7.1683
  ghost atom cutoff = 7.1683
  binsize = 3.58415, bins = 9 9 9
  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) = 6.35 | 6.35 | 6.35 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -8124.2907   -8124.2907   -8200.0381   -8200.0381       293.15       293.15    23888.865    23888.865    3386.8554    3386.8554 
    1000    -8048.314    -8048.314   -8121.4356   -8121.4356    282.98802    282.98802    23916.723    23916.723    1869.4587    1869.4587 
Loop time of 19.3118 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.474 ns/day, 5.364 hours/ns, 51.782 timesteps/s
77.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.066     | 19.066     | 19.066     |   0.0 | 98.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.050796   | 0.050796   | 0.050796   |   0.0 |  0.26
Output  | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 |   0.0 |  0.00
Modify  | 0.1788     | 0.1788     | 0.1788     |   0.0 |  0.93
Other   |            | 0.0157     |            |       |  0.08

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    136000 ave 136000 max 136000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136000
Ave neighs/atom = 68
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.355 | 6.355 | 6.355 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000    -8048.314    -8048.314   -8121.4356   -8121.4356    282.98802    282.98802    23916.723    23916.723    1869.4587    1869.4587 
    2000   -8046.1001   -8046.1001    -8122.162    -8122.162    294.36773    294.36773    23928.468    23928.468    1142.6301    1142.6301 
Loop time of 19.5821 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.412 ns/day, 5.439 hours/ns, 51.067 timesteps/s
78.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.395     | 19.395     | 19.395     |   0.0 | 99.04
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04018    | 0.04018    | 0.04018    |   0.0 |  0.21
Output  | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 |   0.0 |  0.00
Modify  | 0.13136    | 0.13136    | 0.13136    |   0.0 |  0.67
Other   |            | 0.01579    |            |       |  0.08

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4460 ave 4460 max 4460 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    133642 ave 133642 max 133642 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 133642
Ave neighs/atom = 66.821
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.355 | 6.355 | 6.355 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -8046.1001   -8046.1001    -8122.162    -8122.162    294.36773    294.36773    23928.468    23928.468    1142.6301    1142.6301 
    3000   -8049.9567   -8049.9567    -8121.036    -8121.036    275.08446    275.08446    23930.226    23930.226    1305.3196    1305.3196 
Loop time of 24.5357 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.521 ns/day, 6.815 hours/ns, 40.757 timesteps/s
63.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.247     | 24.247     | 24.247     |   0.0 | 98.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.049217   | 0.049217   | 0.049217   |   0.0 |  0.20
Output  | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 |   0.0 |  0.00
Modify  | 0.22207    | 0.22207    | 0.22207    |   0.0 |  0.91
Other   |            | 0.01721    |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4427 ave 4427 max 4427 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    133733 ave 133733 max 133733 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 133733
Ave neighs/atom = 66.8665
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.355 | 6.355 | 6.355 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -8049.9567   -8049.9567    -8121.036    -8121.036    275.08446    275.08446    23930.226    23930.226    1305.3196    1305.3196 
    4000   -8045.5008   -8045.5008   -8125.7012   -8125.7012    310.38363    310.38363    23953.084    23953.084   -555.88782   -555.88782 
Loop time of 26.5559 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.254 ns/day, 7.377 hours/ns, 37.656 timesteps/s
58.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.249     | 26.249     | 26.249     |   0.0 | 98.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062629   | 0.062629   | 0.062629   |   0.0 |  0.24
Output  | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 |   0.0 |  0.00
Modify  | 0.21271    | 0.21271    | 0.21271    |   0.0 |  0.80
Other   |            | 0.03132    |            |       |  0.12

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4463 ave 4463 max 4463 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    133648 ave 133648 max 133648 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 133648
Ave neighs/atom = 66.824
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.355 | 6.355 | 6.355 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -8045.5008   -8045.5008   -8125.7012   -8125.7012    310.38363    310.38363    23953.084    23953.084   -555.88782   -555.88782 
    5000   -8050.0205   -8050.0205   -8124.1467   -8124.1467    286.87606    286.87606    23953.153    23953.153   -875.49384   -875.49384 
Loop time of 24.2568 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.562 ns/day, 6.738 hours/ns, 41.226 timesteps/s
64.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.901     | 23.901     | 23.901     |   0.0 | 98.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13228    | 0.13228    | 0.13228    |   0.0 |  0.55
Output  | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 |   0.0 |  0.00
Modify  | 0.19438    | 0.19438    | 0.19438    |   0.0 |  0.80
Other   |            | 0.02895    |            |       |  0.12

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4405 ave 4405 max 4405 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    133712 ave 133712 max 133712 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 133712
Ave neighs/atom = 66.856
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 289.733196471884, Press = -102.334307924082
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.355 | 6.355 | 6.355 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -8050.0205   -8050.0205   -8124.1467   -8124.1467    286.87606    286.87606    23953.153    23953.153   -875.49384   -875.49384 
    6000   -8047.5795   -8047.5795   -8125.3472   -8125.3472    300.96935    300.96935    23949.426    23949.426    88.475592    88.475592 
Loop time of 22.105 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.909 ns/day, 6.140 hours/ns, 45.239 timesteps/s
70.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.837     | 21.837     | 21.837     |   0.0 | 98.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041674   | 0.041674   | 0.041674   |   0.0 |  0.19
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.1958     | 0.1958     | 0.1958     |   0.0 |  0.89
Other   |            | 0.03011    |            |       |  0.14

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4457 ave 4457 max 4457 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    133565 ave 133565 max 133565 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 133565
Ave neighs/atom = 66.7825
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 = 293.069563742752, Press = 21.1558872487216
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.355 | 6.355 | 6.355 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -8047.5795   -8047.5795   -8125.3472   -8125.3472    300.96935    300.96935    23949.426    23949.426    88.475592    88.475592 
    7000   -8048.7099   -8048.7099   -8124.7325   -8124.7325     294.2155     294.2155    23938.186    23938.186     566.8206     566.8206 
Loop time of 23.5597 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.667 ns/day, 6.544 hours/ns, 42.445 timesteps/s
65.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.301     | 23.301     | 23.301     |   0.0 | 98.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058841   | 0.058841   | 0.058841   |   0.0 |  0.25
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.18395    | 0.18395    | 0.18395    |   0.0 |  0.78
Other   |            | 0.01609    |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4426 ave 4426 max 4426 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    133619 ave 133619 max 133619 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 133619
Ave neighs/atom = 66.8095
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 = 291.731846556631, Press = 21.8337988298799
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.355 | 6.355 | 6.355 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -8048.7099   -8048.7099   -8124.7325   -8124.7325     294.2155     294.2155    23938.186    23938.186     566.8206     566.8206 
    8000   -8049.8162   -8049.8162   -8123.0082   -8123.0082     283.2608     283.2608     23940.19     23940.19    212.17282    212.17282 
Loop time of 21.7507 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.972 ns/day, 6.042 hours/ns, 45.976 timesteps/s
71.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.489     | 21.489     | 21.489     |   0.0 | 98.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046332   | 0.046332   | 0.046332   |   0.0 |  0.21
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 0.18731    | 0.18731    | 0.18731    |   0.0 |  0.86
Other   |            | 0.02839    |            |       |  0.13

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4473 ave 4473 max 4473 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    133693 ave 133693 max 133693 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 133693
Ave neighs/atom = 66.8465
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 = 291.832966034573, Press = 13.6600424103745
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.355 | 6.355 | 6.355 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -8049.8162   -8049.8162   -8123.0082   -8123.0082     283.2608     283.2608     23940.19     23940.19    212.17282    212.17282 
    9000   -8046.1932   -8046.1932   -8123.1111   -8123.1111    297.68018    297.68018      23918.1      23918.1    2189.5963    2189.5963 
Loop time of 19.6996 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.386 ns/day, 5.472 hours/ns, 50.762 timesteps/s
79.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.439     | 19.439     | 19.439     |   0.0 | 98.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.054144   | 0.054144   | 0.054144   |   0.0 |  0.27
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.17672    | 0.17672    | 0.17672    |   0.0 |  0.90
Other   |            | 0.02997    |            |       |  0.15

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4460 ave 4460 max 4460 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    133593 ave 133593 max 133593 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 133593
Ave neighs/atom = 66.7965
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 = 291.807322935679, Press = 5.46117775355801
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.355 | 6.355 | 6.355 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -8046.1932   -8046.1932   -8123.1111   -8123.1111    297.68018    297.68018      23918.1      23918.1    2189.5963    2189.5963 
   10000   -8047.2262   -8047.2262   -8125.4174   -8125.4174    302.60808    302.60808    23913.223    23913.223    2970.3502    2970.3502 
Loop time of 19.5132 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.428 ns/day, 5.420 hours/ns, 51.247 timesteps/s
80.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.29      | 19.29      | 19.29      |   0.0 | 98.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.0418     | 0.0418     | 0.0418     |   0.0 |  0.21
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.16484    | 0.16484    | 0.16484    |   0.0 |  0.84
Other   |            | 0.01655    |            |       |  0.08

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4448 ave 4448 max 4448 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    133674 ave 133674 max 133674 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 133674
Ave neighs/atom = 66.837
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 = 292.096934652063, Press = 10.8330808935378
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.355 | 6.355 | 6.355 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -8047.2262   -8047.2262   -8125.4174   -8125.4174    302.60808    302.60808    23913.223    23913.223    2970.3502    2970.3502 
   11000   -8047.3052   -8047.3052   -8122.9623   -8122.9623    292.80082    292.80082    23904.639    23904.639    3822.0559    3822.0559 
Loop time of 24.2137 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.568 ns/day, 6.726 hours/ns, 41.299 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    | 23.901     | 23.901     | 23.901     |   0.0 | 98.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.08085    | 0.08085    | 0.08085    |   0.0 |  0.33
Output  | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 |   0.0 |  0.00
Modify  | 0.21096    | 0.21096    | 0.21096    |   0.0 |  0.87
Other   |            | 0.02058    |            |       |  0.09

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4463 ave 4463 max 4463 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    133774 ave 133774 max 133774 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 133774
Ave neighs/atom = 66.887
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 = 292.827875593411, Press = 9.99439385110687
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.355 | 6.355 | 6.355 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -8047.3052   -8047.3052   -8122.9623   -8122.9623    292.80082    292.80082    23904.639    23904.639    3822.0559    3822.0559 
   12000   -8046.0878   -8046.0878   -8122.4632   -8122.4632    295.58071    295.58071    23935.332    23935.332    440.08983    440.08983 
Loop time of 25.7978 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.349 ns/day, 7.166 hours/ns, 38.763 timesteps/s
60.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.419     | 25.419     | 25.419     |   0.0 | 98.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10588    | 0.10588    | 0.10588    |   0.0 |  0.41
Output  | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 |   0.0 |  0.00
Modify  | 0.23853    | 0.23853    | 0.23853    |   0.0 |  0.92
Other   |            | 0.03395    |            |       |  0.13

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4492 ave 4492 max 4492 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    133730 ave 133730 max 133730 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 133730
Ave neighs/atom = 66.865
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 = 293.032833940838, Press = 2.49113878727826
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.355 | 6.355 | 6.355 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -8046.0878   -8046.0878   -8122.4632   -8122.4632    295.58071    295.58071    23935.332    23935.332    440.08983    440.08983 
   13000   -8048.9308   -8048.9308   -8126.0442   -8126.0442    298.43688    298.43688    23933.693    23933.693    639.90491    639.90491 
Loop time of 19.8019 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.363 ns/day, 5.501 hours/ns, 50.500 timesteps/s
77.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.585     | 19.585     | 19.585     |   0.0 | 98.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058713   | 0.058713   | 0.058713   |   0.0 |  0.30
Output  | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 |   0.0 |  0.00
Modify  | 0.14083    | 0.14083    | 0.14083    |   0.0 |  0.71
Other   |            | 0.01742    |            |       |  0.09

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4432 ave 4432 max 4432 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    133563 ave 133563 max 133563 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 133563
Ave neighs/atom = 66.7815
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 = 293.051237869339, Press = 2.21815940951647
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.355 | 6.355 | 6.355 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -8048.9308   -8048.9308   -8126.0442   -8126.0442    298.43688    298.43688    23933.693    23933.693    639.90491    639.90491 
   14000   -8046.0451   -8046.0451   -8120.8346   -8120.8346    289.44331    289.44331    23939.973    23939.973    221.99721    221.99721 
Loop time of 19.9479 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.331 ns/day, 5.541 hours/ns, 50.131 timesteps/s
77.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.733     | 19.733     | 19.733     |   0.0 | 98.92
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.067364   | 0.067364   | 0.067364   |   0.0 |  0.34
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.13188    | 0.13188    | 0.13188    |   0.0 |  0.66
Other   |            | 0.01597    |            |       |  0.08

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4437 ave 4437 max 4437 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    133739 ave 133739 max 133739 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 133739
Ave neighs/atom = 66.8695
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 = 292.976648512761, Press = 1.1149884143359
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.355 | 6.355 | 6.355 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -8046.0451   -8046.0451   -8120.8346   -8120.8346    289.44331    289.44331    23939.973    23939.973    221.99721    221.99721 
   15000    -8048.759    -8048.759   -8123.4637   -8123.4637    289.11478    289.11478     23917.31     23917.31     2238.832     2238.832 
Loop time of 19.9793 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.324 ns/day, 5.550 hours/ns, 50.052 timesteps/s
78.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.754     | 19.754     | 19.754     |   0.0 | 98.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.068173   | 0.068173   | 0.068173   |   0.0 |  0.34
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.13677    | 0.13677    | 0.13677    |   0.0 |  0.68
Other   |            | 0.02028    |            |       |  0.10

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4460 ave 4460 max 4460 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    133592 ave 133592 max 133592 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 133592
Ave neighs/atom = 66.796
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 = 292.909820247455, Press = 0.731953549413394
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.355 | 6.355 | 6.355 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000    -8048.759    -8048.759   -8123.4637   -8123.4637    289.11478    289.11478     23917.31     23917.31     2238.832     2238.832 
   16000    -8045.688    -8045.688   -8123.4211   -8123.4211     300.8351     300.8351    23916.088    23916.088    2749.7164    2749.7164 
Loop time of 19.9778 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.325 ns/day, 5.549 hours/ns, 50.056 timesteps/s
77.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.734     | 19.734     | 19.734     |   0.0 | 98.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.053811   | 0.053811   | 0.053811   |   0.0 |  0.27
Output  | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 |   0.0 |  0.00
Modify  | 0.1734     | 0.1734     | 0.1734     |   0.0 |  0.87
Other   |            | 0.01602    |            |       |  0.08

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4502 ave 4502 max 4502 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    133705 ave 133705 max 133705 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 133705
Ave neighs/atom = 66.8525
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 = 292.950459596703, Press = -1.67069424832315
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.355 | 6.355 | 6.355 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000    -8045.688    -8045.688   -8123.4211   -8123.4211     300.8351     300.8351    23916.088    23916.088    2749.7164    2749.7164 
   17000   -8051.1337   -8051.1337   -8124.4808   -8124.4808    283.86062    283.86062    23931.262    23931.262    1026.6161    1026.6161 
Loop time of 19.2088 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.498 ns/day, 5.336 hours/ns, 52.059 timesteps/s
81.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.978     | 18.978     | 18.978     |   0.0 | 98.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.054166   | 0.054166   | 0.054166   |   0.0 |  0.28
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.16042    | 0.16042    | 0.16042    |   0.0 |  0.84
Other   |            | 0.01655    |            |       |  0.09

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4436 ave 4436 max 4436 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    133676 ave 133676 max 133676 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 133676
Ave neighs/atom = 66.838
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 = 292.900232915308, Press = -4.94499811298848
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.355 | 6.355 | 6.355 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -8051.1337   -8051.1337   -8124.4808   -8124.4808    283.86062    283.86062    23931.262    23931.262    1026.6161    1026.6161 
   18000   -8046.0054   -8046.0054   -8123.1943   -8123.1943    298.72916    298.72916    23931.556    23931.556     1020.188     1020.188 
Loop time of 21.0542 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.104 ns/day, 5.848 hours/ns, 47.497 timesteps/s
73.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.783     | 20.783     | 20.783     |   0.0 | 98.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072103   | 0.072103   | 0.072103   |   0.0 |  0.34
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.15849    | 0.15849    | 0.15849    |   0.0 |  0.75
Other   |            | 0.04017    |            |       |  0.19

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4459 ave 4459 max 4459 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    133710 ave 133710 max 133710 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 133710
Ave neighs/atom = 66.855
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 = 292.795279346222, Press = -4.28832592361742
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.355 | 6.355 | 6.355 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -8046.0054   -8046.0054   -8123.1943   -8123.1943    298.72916    298.72916    23931.556    23931.556     1020.188     1020.188 
   19000   -8052.8012   -8052.8012   -8125.3094   -8125.3094    280.61447    280.61447    23942.579    23942.579   -182.23239   -182.23239 
Loop time of 23.7045 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.645 ns/day, 6.585 hours/ns, 42.186 timesteps/s
65.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.408     | 23.408     | 23.408     |   0.0 | 98.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.071268   | 0.071268   | 0.071268   |   0.0 |  0.30
Output  | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 |   0.0 |  0.00
Modify  | 0.2092     | 0.2092     | 0.2092     |   0.0 |  0.88
Other   |            | 0.01602    |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4464 ave 4464 max 4464 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    133625 ave 133625 max 133625 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 133625
Ave neighs/atom = 66.8125
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 = 292.714247178176, Press = -5.36160226973683
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.355 | 6.355 | 6.355 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -8052.8012   -8052.8012   -8125.3094   -8125.3094    280.61447    280.61447    23942.579    23942.579   -182.23239   -182.23239 
   20000   -8045.3889   -8045.3889   -8122.3335   -8122.3335    297.78358    297.78358    23965.226    23965.226   -1692.0504   -1692.0504 
Loop time of 23.4346 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.687 ns/day, 6.510 hours/ns, 42.672 timesteps/s
64.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.164     | 23.164     | 23.164     |   0.0 | 98.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041563   | 0.041563   | 0.041563   |   0.0 |  0.18
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.19145    | 0.19145    | 0.19145    |   0.0 |  0.82
Other   |            | 0.03793    |            |       |  0.16

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4459 ave 4459 max 4459 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    133646 ave 133646 max 133646 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 133646
Ave neighs/atom = 66.823
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 = 292.670365201799, Press = -7.58938154364887
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.355 | 6.355 | 6.355 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -8045.3889   -8045.3889   -8122.3335   -8122.3335    297.78358    297.78358    23965.226    23965.226   -1692.0504   -1692.0504 
   21000   -8049.4329   -8049.4329   -8126.5862   -8126.5862    298.59111    298.59111    23964.823    23964.823   -1930.9158   -1930.9158 
Loop time of 24.8163 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.482 ns/day, 6.893 hours/ns, 40.296 timesteps/s
60.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.542     | 24.542     | 24.542     |   0.0 | 98.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040078   | 0.040078   | 0.040078   |   0.0 |  0.16
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.21889    | 0.21889    | 0.21889    |   0.0 |  0.88
Other   |            | 0.01583    |            |       |  0.06

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4416 ave 4416 max 4416 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    133456 ave 133456 max 133456 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 133456
Ave neighs/atom = 66.728
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 = 292.742708133705, Press = -2.49241908917198
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.355 | 6.355 | 6.355 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -8049.4329   -8049.4329   -8126.5862   -8126.5862    298.59111    298.59111    23964.823    23964.823   -1930.9158   -1930.9158 
   22000   -8047.4783   -8047.4783   -8122.9053   -8122.9053    291.91015    291.91015    23961.351    23961.351   -1501.3316   -1501.3316 
Loop time of 33.6274 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.569 ns/day, 9.341 hours/ns, 29.738 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    | 33.243     | 33.243     | 33.243     |   0.0 | 98.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.056398   | 0.056398   | 0.056398   |   0.0 |  0.17
Output  | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 |   0.0 |  0.00
Modify  | 0.2811     | 0.2811     | 0.2811     |   0.0 |  0.84
Other   |            | 0.04702    |            |       |  0.14

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4446 ave 4446 max 4446 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    133565 ave 133565 max 133565 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 133565
Ave neighs/atom = 66.7825
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 = 292.742647843476, Press = 0.20063008063723
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.355 | 6.355 | 6.355 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -8047.4783   -8047.4783   -8122.9053   -8122.9053    291.91015    291.91015    23961.351    23961.351   -1501.3316   -1501.3316 
   23000   -8048.6049   -8048.6049   -8122.0325   -8122.0325    284.17256    284.17256    23958.868    23958.868   -1546.0128   -1546.0128 
Loop time of 33.1362 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.607 ns/day, 9.204 hours/ns, 30.179 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    | 32.778     | 32.778     | 32.778     |   0.0 | 98.92
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040299   | 0.040299   | 0.040299   |   0.0 |  0.12
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.26586    | 0.26586    | 0.26586    |   0.0 |  0.80
Other   |            | 0.05203    |            |       |  0.16

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4414 ave 4414 max 4414 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    133463 ave 133463 max 133463 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 133463
Ave neighs/atom = 66.7315
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 = 292.778011251999, Press = 0.0872499420789629
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.355 | 6.355 | 6.355 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -8048.6049   -8048.6049   -8122.0325   -8122.0325    284.17256    284.17256    23958.868    23958.868   -1546.0128   -1546.0128 
   24000   -8044.2564   -8044.2564   -8120.5025   -8120.5025    295.08008    295.08008    23967.179    23967.179    -1550.741    -1550.741 
Loop time of 26.5897 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.249 ns/day, 7.386 hours/ns, 37.609 timesteps/s
56.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.314     | 26.314     | 26.314     |   0.0 | 98.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.053855   | 0.053855   | 0.053855   |   0.0 |  0.20
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.19217    | 0.19217    | 0.19217    |   0.0 |  0.72
Other   |            | 0.0292     |            |       |  0.11

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4456 ave 4456 max 4456 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    133435 ave 133435 max 133435 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 133435
Ave neighs/atom = 66.7175
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 = 292.865914926772, Press = -1.02272721795713
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.355 | 6.355 | 6.355 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -8044.2564   -8044.2564   -8120.5025   -8120.5025    295.08008    295.08008    23967.179    23967.179    -1550.741    -1550.741 
   25000   -8048.8263   -8048.8263   -8121.5274   -8121.5274    281.36067    281.36067    23977.376    23977.376   -2953.6194   -2953.6194 
Loop time of 26.6758 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.239 ns/day, 7.410 hours/ns, 37.487 timesteps/s
57.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.366     | 26.366     | 26.366     |   0.0 | 98.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057967   | 0.057967   | 0.057967   |   0.0 |  0.22
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.23515    | 0.23515    | 0.23515    |   0.0 |  0.88
Other   |            | 0.01609    |            |       |  0.06

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4431 ave 4431 max 4431 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    133408 ave 133408 max 133408 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 133408
Ave neighs/atom = 66.704
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
23943.2526988687

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0