69 lines
4.6 KiB
Plaintext
69 lines
4.6 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_52.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 = 52 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: 52 5200
|
|
main_MD> Size of nv and nvoiz: 52 5200
|
|
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 = 52
|
|
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> -8.2767422647380007E-003 -2.8263191410001279E-002 -2.4823772652865179E-002 initial drift of cluster / NP1 for coalescence
|
|
init> 0.28996912465978320 0.30379666276382811 0.30499072739749916 scaling for velocity /for coalescence NP1
|
|
init.f90 > facguy = 3.5883037573553487E-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) -1.25933 -0.66955 -3.81127
|
|
force_rgl> df(natom) 0.35683 -0.95483 -4.06424
|
|
preparo> THERMALIZATION PROCESS AT 1115.4193038300198
|
|
preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
|
|
5000 -113.05153510130022 7.5888603102370151 -120.64039541153723 6.2168812884806298E-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) 0.62031 1.43189 -0.21360
|
|
force_rgl> df(natom) 2.19590 -0.73680 -0.78065
|
|
Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
|
|
5.0000 -113.0517486 -119.8309646 6.7792160 -113.0561959 2.8958 1184.0064
|
|
10.0000 -113.0611462 -122.4504532 9.3893070 -113.0565217 2.8958 1189.9091
|
|
15.0000 -113.0519949 -119.6122446 6.5602497 -113.0562649 2.8958 1226.3770
|
|
20.0000 -113.0569824 -121.2020568 8.1450743 -113.0566731 2.8958 1235.1006
|
|
25.0000 -113.0523617 -120.1697874 7.1174257 -113.0564039 2.8958 1222.1495
|
|
30.0000 -113.0554667 -120.1171415 7.0616748 -113.0565105 2.8958 1214.4662
|
|
35.0000 -113.0603782 -121.9355267 8.8751485 -113.0563456 2.8958 1204.9737
|
|
40.0000 -113.0538699 -120.5576826 7.5038127 -113.0562679 2.8958 1200.5722
|
|
45.0000 -113.0553303 -120.9280828 7.8727525 -113.0566166 2.8958 1218.7344
|
|
50.0000 -113.0551957 -121.5136746 8.4584789 -113.0561626 2.8958 1188.1989
|
|
55.0000 -131.7892860 -131.7931432 0.0038572 -130.8268664 1.6203 19.6579
|
|
60.0000 -131.8724186 -131.8814533 0.0090347 -131.8505575 1.5468 0.2084
|
|
65.0000 -132.1497975 -132.1497975 0.0000000 -132.1140672 1.5279 0.8266
|
|
70.0000 -132.1497978 -132.1497978 0.0000000 -132.1497977 1.5253 0.0000
|
|
70.000000000000000 QUENCHING END FOR TPAR<TMIN -132.14979776993479 6.8429723492897054E-011
|