68 lines
4.5 KiB
Plaintext
68 lines
4.5 KiB
Plaintext
main_MD> Reading input file
|
|
read_input> Process type: quenching
|
|
read_input> Input for metadynamics has been read
|
|
read_input> Metadynamics has not been chosen.
|
|
read_input> Reading initial positions fromtoQuench_23.xyz
|
|
read_input> Finish reading initial positions
|
|
read_input> Validating positions
|
|
read_input> Initializing random number generator
|
|
read_input> Checking program
|
|
read_rgl> START READING FILE ../pot.pot
|
|
read_rgl>> END READING FILE ../pot.pot
|
|
READ_RGL>> atomic speciesAgAg imet1 4 imet2 4
|
|
READ_RGL>> atomic radius 1.4450000999999999 1.4450000999999999
|
|
read_rgl> PARAMETERS SELECTION
|
|
FOR IMET1 :: Ag 4
|
|
ECOH :: 2.9500000000000002 A :: 0.10308871000000000 QSI :: 1.1895434899999999
|
|
p :: 10.850000000000000 q :: 3.1800000000000002
|
|
ATOMIC RADIUS :: 1.4450000999999999
|
|
choice_pot> values:
|
|
frac = 0.12062503764379931 arete = 4.0870774781009569
|
|
choice_pot> mass is== 108.00000000000000 for elem1=
|
|
read_input> ntipo1 = 23 ntipo2 = 0
|
|
read_input> Finish reading input
|
|
main_MD> Allocating global variables
|
|
main_MD> Number of outputs that will be created: 50
|
|
main_MD> Size of nv and nvoiz: 23 2300
|
|
main_MD> Size of nv and nvoiz: 23 2300
|
|
main_MD> Number of time-steps (npas) = 50000
|
|
main_MD> Number of CVs (num_cv) = 1
|
|
main_MD> Max allowed number of atoms = 2900
|
|
main_MD> Max number of atoms = 23
|
|
main_MD> Consider changing parameter nsiz in module_parameters.f90 for performance
|
|
main_MD> collvar_wanted = F
|
|
main_MD> INPUT AND POTENTIAL FILE READING IS DONE
|
|
main_MD> THERMALIZATION IS STARTING
|
|
init> -1.0520309104928656E-002 -0.16158487546380199 -0.20044943780694463 initial drift of cluster / NP1 for coalescence
|
|
init> 0.39015631904294656 0.38045796866434495 0.27020230253766819 scaling for velocity /for coalescence NP1
|
|
init.f90 > facguy = 1.8658042791461023E-003
|
|
preparo> IN BIGVOI : LIMIT 1.2247448652052084 1.2247448652052084 1.2247448652052084
|
|
preparo> END t=0 TIME STEP
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.82879 -2.82067 -0.90657
|
|
force_rgl> df(natom) 1.27950 -2.36300 0.18371
|
|
preparo> THERMALIZATION PROCESS AT 301.93225833626150
|
|
preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
|
|
5000 -53.936050175669010 0.94595457698547736 -54.882004752654488 3.9128900928628774E-004
|
|
preparo> END THERMALISATION ON NPAST DEFINE IN PARACLUSTER MODULE
|
|
main_MD> Time-loop is starting for quenching
|
|
main_MD> Now the computation of EXECUTION TIME starts
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.32256 -2.36358 -1.50249
|
|
force_rgl> df(natom) -0.12165 -1.37565 -1.31343
|
|
Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
|
|
5.0000 -53.9356958 -55.0650490 1.1293532 -53.9359354 1.7204 370.3386
|
|
10.0000 -53.9363321 -54.8610121 0.9246799 -53.9359993 1.7204 364.2054
|
|
15.0000 -53.9357390 -54.8703148 0.9345758 -53.9359140 1.7204 365.0616
|
|
20.0000 -53.9355083 -54.9322287 0.9967204 -53.9360059 1.7204 373.0614
|
|
25.0000 -53.9356109 -55.1360886 1.2004777 -53.9359892 1.7204 373.4745
|
|
30.0000 -53.9357715 -54.7322893 0.7965178 -53.9358966 1.7204 370.6965
|
|
35.0000 -53.9363402 -55.0002468 1.0639066 -53.9358927 1.7204 358.7394
|
|
40.0000 -53.9347545 -54.8644346 0.9296801 -53.9359694 1.7204 362.1207
|
|
45.0000 -53.9349199 -55.0338061 1.0988862 -53.9358950 1.7204 363.0480
|
|
50.0000 -53.9367678 -55.0025379 1.0657701 -53.9358426 1.7204 372.6754
|
|
55.0000 -56.2590348 -56.2590438 0.0000090 -56.1427494 1.4476 5.2788
|
|
60.0000 -56.2590554 -56.2590554 0.0000000 -56.2590546 1.4332 0.0001
|
|
65.0000 -56.2590554 -56.2590554 0.0000000 -56.2590554 1.4332 0.0000
|
|
65.000000000000000 QUENCHING END FOR TPAR<TMIN -56.259055423005186 3.1168882665200003E-018
|