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_82.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 = 82 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: 82 8200
|
|
main_MD> Size of nv and nvoiz: 82 8200
|
|
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 = 82
|
|
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> 9.2964344789842959E-003 -5.3966005324589100E-003 5.6890261106345562E-002 initial drift of cluster / NP1 for coalescence
|
|
init> 0.27218605404426882 0.31035877340380097 0.31633647584211994 scaling for velocity /for coalescence NP1
|
|
init.f90 > facguy = 1.9385250317672565E-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) -0.02013 -2.29009 2.72143
|
|
force_rgl> df(natom) 3.12382 2.78995 1.55303
|
|
preparo> THERMALIZATION PROCESS AT 324.42789155163990
|
|
preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
|
|
5000 -208.68940915627499 2.6181633153666577 -211.30757247164163 3.7222061443176538E-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) 0.23406 0.50635 0.36277
|
|
force_rgl> df(natom) -0.96057 -0.83838 -0.58345
|
|
Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
|
|
5.0000 -208.6893268 -211.6435654 2.9542386 -208.6903377 1.7595 285.6793
|
|
10.0000 -208.6910680 -211.9791392 3.2880712 -208.6904405 1.7595 287.1151
|
|
15.0000 -208.6909603 -211.8449782 3.1540179 -208.6904510 1.7595 289.1696
|
|
20.0000 -208.6895564 -211.6208775 2.9313212 -208.6903995 1.7595 288.3844
|
|
25.0000 -208.6907062 -211.7547821 3.0640759 -208.6904808 1.7595 288.9477
|
|
30.0000 -208.6904378 -211.7610449 3.0706071 -208.6903703 1.7595 287.6590
|
|
35.0000 -208.6904072 -211.4370982 2.7466911 -208.6902785 1.7595 286.4402
|
|
40.0000 -208.6900013 -211.7598544 3.0698532 -208.6904429 1.7595 287.7941
|
|
45.0000 -208.6906373 -211.8870738 3.1964365 -208.6905281 1.7595 289.2350
|
|
50.0000 -208.6914105 -212.0559083 3.3644978 -208.6906050 1.7595 289.8826
|
|
55.0000 -214.9902085 -214.9902085 0.0000000 -214.9286480 1.4290 2.8837
|
|
60.0000 -214.9902085 -214.9902085 0.0000000 -214.9902085 1.4257 0.0000
|
|
60.000000000000000 QUENCHING END FOR TPAR<TMIN -214.99020854603819 1.3862945579133404E-019
|