70 lines
4.7 KiB
Plaintext
70 lines
4.7 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_81.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 = 81 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: 81 8100
|
|
main_MD> Size of nv and nvoiz: 81 8100
|
|
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 = 81
|
|
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> 1.4092761011233017E-002 1.7347248475508713E-003 6.6793221974372749E-002 initial drift of cluster / NP1 for coalescence
|
|
init> 0.27365998634641214 0.31002018746151278 0.31220023644856182 scaling for velocity /for coalescence NP1
|
|
init.f90 > facguy = 3.8351994154141771E-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) -1.42266 1.77876 -12.12724
|
|
force_rgl> df(natom) 0.45175 -1.65088 -0.40801
|
|
preparo> THERMALIZATION PROCESS AT 1272.8990331907296
|
|
preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
|
|
5000 -174.94180311578958 16.663340782813023 -191.60514389860259 7.2004329441739841E-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) 0.78110 -0.10388 3.02082
|
|
force_rgl> df(natom) 2.93885 -2.34218 -2.17844
|
|
Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
|
|
5.0000 -174.9368498 -188.8601369 13.9232871 -174.9381128 3.4193 1311.8214
|
|
10.0000 -174.9421922 -189.7909885 14.8487963 -174.9383003 3.4193 1325.8301
|
|
15.0000 -174.9309146 -188.9132742 13.9823595 -174.9382774 3.4193 1322.6903
|
|
20.0000 -174.9382423 -188.0965651 13.1583228 -174.9381392 3.4193 1305.9263
|
|
25.0000 -174.9367243 -186.7354417 11.7987174 -174.9387571 3.4193 1333.5108
|
|
30.0000 -174.9456062 -189.1002672 14.1546611 -174.9383066 3.4193 1310.6929
|
|
35.0000 -174.9328259 -188.0278498 13.0950238 -174.9385787 3.4193 1312.7320
|
|
40.0000 -174.9334208 -190.3900938 15.4566730 -174.9382442 3.4193 1307.2694
|
|
45.0000 -174.9406184 -187.8225780 12.8819596 -174.9388267 3.4193 1318.6510
|
|
50.0000 -174.9379294 -188.1342889 13.1963595 -174.9386957 3.4193 1313.2355
|
|
55.0000 -208.1774656 -208.1830907 0.0056251 -206.7130975 1.7220 25.4620
|
|
60.0000 -208.4420052 -208.4420345 0.0000293 -208.3686451 1.6336 0.4604
|
|
65.0000 -208.4426480 -208.4426490 0.0000011 -208.4424866 1.6296 0.0010
|
|
70.0000 -208.4426657 -208.4426657 0.0000000 -208.4426614 1.6296 0.0000
|
|
75.0000 -208.4426662 -208.4426662 0.0000000 -208.4426661 1.6296 0.0000
|
|
75.000000000000000 QUENCHING END FOR TPAR<TMIN -208.44266615394366 3.5760049615799408E-008
|