67 lines
4.4 KiB
Plaintext
67 lines
4.4 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_72.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 = 72 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: 72 7200
|
|
main_MD> Size of nv and nvoiz: 72 7200
|
|
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 = 72
|
|
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> 1.4550651437465787E-002 3.0916196720064525E-003 5.1211588536900540E-002 initial drift of cluster / NP1 for coalescence
|
|
init> 0.28187349381750199 0.32831150228833433 0.31369633443742012 scaling for velocity /for coalescence NP1
|
|
init.f90 > facguy = 1.8409257755751932E-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) 2.04738 -0.30739 0.95868
|
|
force_rgl> df(natom) -0.27490 -2.78837 1.71257
|
|
preparo> THERMALIZATION PROCESS AT 292.57229925222435
|
|
preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
|
|
5000 -183.45798106644236 2.2129575696306385 -185.67093863607300 3.5552304626432690E-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) -0.42089 -0.77660 -0.46344
|
|
force_rgl> df(natom) -1.20916 -2.56924 -1.11493
|
|
Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
|
|
5.0000 -183.4578207 -185.8491838 2.3913631 -183.4579733 1.6723 250.0707
|
|
10.0000 -183.4578822 -185.8124873 2.3546051 -183.4578996 1.6723 249.8771
|
|
15.0000 -183.4580706 -185.8940757 2.4360051 -183.4579255 1.6723 249.8240
|
|
20.0000 -183.4569127 -185.6219586 2.1650459 -183.4579345 1.6723 250.0243
|
|
25.0000 -183.4572877 -185.6852947 2.2280069 -183.4579583 1.6723 249.9594
|
|
30.0000 -183.4582349 -185.8211221 2.3628872 -183.4578729 1.6723 249.0995
|
|
35.0000 -183.4577403 -186.0261288 2.5683885 -183.4579443 1.6723 249.9064
|
|
40.0000 -183.4579335 -185.7584012 2.3004677 -183.4579256 1.6723 249.9917
|
|
45.0000 -183.4582956 -185.9407455 2.4824499 -183.4579414 1.6723 250.0733
|
|
50.0000 -183.4586204 -185.9634560 2.5048356 -183.4578602 1.6723 249.4720
|
|
55.0000 -188.1893658 -188.1893658 0.0000000 -188.1354378 1.4020 2.6198
|
|
60.0000 -188.1893658 -188.1893658 0.0000000 -188.1893658 1.3989 0.0000
|
|
60.000000000000000 QUENCHING END FOR TPAR<TMIN -188.18936584630885 2.0115815188106842E-020
|