82 lines
5.8 KiB
Plaintext
82 lines
5.8 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_61.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 = 61 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: 61 6100
|
|
main_MD> Size of nv and nvoiz: 61 6100
|
|
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 = 61
|
|
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> 3.3158719255183773E-002 -1.6498015112050596E-002 1.6734272517569884E-002 initial drift of cluster / NP1 for coalescence
|
|
init> 0.28586517651777954 0.28618998081561053 0.29141933009145093 scaling for velocity /for coalescence NP1
|
|
init.f90 > facguy = 3.6912320798597304E-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) 1.51188 3.03910 2.12450
|
|
force_rgl> df(natom) 1.27973 -0.71319 2.03752
|
|
preparo> THERMALIZATION PROCESS AT 1178.2876099270729
|
|
preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
|
|
5000 -131.91606204694176 10.929826083318364 -142.84588813026014 6.6293285342812827E-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) 1.24087 0.44657 0.50954
|
|
force_rgl> df(natom) 1.22095 1.78362 0.89241
|
|
Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
|
|
5.0000 -131.9062982 -141.4189797 9.5126816 -131.9096216 3.1002 1233.6460
|
|
10.0000 -131.9048526 -141.7852243 9.8803717 -131.9096049 3.1002 1270.4157
|
|
15.0000 -131.9142092 -141.6323994 9.7181902 -131.9095710 3.1002 1229.0530
|
|
20.0000 -131.9060677 -141.3566962 9.4506284 -131.9091966 3.1002 1223.8584
|
|
25.0000 -131.9089819 -141.5734567 9.6644748 -131.9097673 3.1002 1245.1535
|
|
30.0000 -131.9089522 -141.1409491 9.2319969 -131.9093749 3.1002 1227.0906
|
|
35.0000 -131.9075784 -140.8428763 8.9352978 -131.9096007 3.1002 1228.0576
|
|
40.0000 -131.9107795 -140.8604345 8.9496549 -131.9092917 3.1002 1226.3890
|
|
45.0000 -131.9061275 -141.0878469 9.1817195 -131.9094407 3.1002 1243.1163
|
|
50.0000 -131.9099971 -141.3449960 9.4349989 -131.9095318 3.1002 1247.3793
|
|
55.0000 -154.7489252 -154.7872364 0.0383112 -153.5604696 1.7030 23.5649
|
|
60.0000 -155.6319363 -155.6378643 0.0059280 -155.1980338 1.5973 1.9075
|
|
65.0000 -156.0209077 -156.0211002 0.0001926 -155.8589771 1.5547 0.9388
|
|
70.0000 -156.0243431 -156.0243509 0.0000077 -156.0234408 1.5440 0.0073
|
|
75.0000 -156.0246137 -156.0246156 0.0000018 -156.0245180 1.5440 0.0006
|
|
80.0000 -156.0246801 -156.0246807 0.0000005 -156.0246526 1.5440 0.0002
|
|
85.0000 -156.0247071 -156.0247074 0.0000004 -156.0246949 1.5440 0.0001
|
|
90.0000 -156.0247248 -156.0247251 0.0000003 -156.0247162 1.5440 0.0000
|
|
95.0000 -156.0247412 -156.0247415 0.0000003 -156.0247328 1.5440 0.0000
|
|
100.0000 -156.0247656 -156.0247661 0.0000005 -156.0247519 1.5440 0.0001
|
|
105.0000 -156.0248248 -156.0248259 0.0000011 -156.0247911 1.5440 0.0001
|
|
110.0000 -156.0250110 -156.0250148 0.0000038 -156.0248963 1.5440 0.0004
|
|
115.0000 -156.0258045 -156.0258539 0.0000494 -156.0252827 1.5439 0.0019
|
|
120.0000 -156.1008896 -156.1010529 0.0001633 -156.0647139 1.5414 0.2090
|
|
125.0000 -156.1025320 -156.1025336 0.0000017 -156.1021948 1.5390 0.0032
|
|
130.0000 -156.1025564 -156.1025564 0.0000000 -156.1025507 1.5389 0.0001
|
|
135.0000 -156.1025569 -156.1025569 0.0000000 -156.1025568 1.5389 0.0000
|
|
135.00000000000000 QUENCHING END FOR TPAR<TMIN -156.10255693685824 1.8657622890509345E-007
|