105 lines
8.1 KiB
Plaintext
105 lines
8.1 KiB
Plaintext
main_MD> Reading input file
|
|
read_input> Process type: growth
|
|
read_input> Input for metadynamics has been read
|
|
read_input> Metadynamics has not been chosen.
|
|
read_input> Reading initial positions from../seed.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 = 55 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: 56 5600
|
|
main_MD> Size of nv and nvoiz: 56 5600
|
|
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 = 56
|
|
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> 2.3317128476643682E-002 -0.11175967530629936 -0.10831892605322947 initial drift of cluster / NP1 for coalescence
|
|
init> 0.37129816737594412 0.35681608458227732 0.33797269700575039 scaling for velocity /for coalescence NP1
|
|
init.f90 > facguy = 1.8596158565290337E-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) -0.00000 -0.00000 0.00000
|
|
force_rgl> df(natom) 0.00000 0.00000 2.88576
|
|
preparo> THERMALIZATION PROCESS AT 300.39808894541966
|
|
preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
|
|
5000 -137.90380814590151 2.1175007009872862 -140.02130884688879 3.6215912653663780E-004
|
|
preparo> END THERMALISATION ON NPAST DEFINE IN PARACLUSTER MODULE
|
|
main_MD> Time-loop is starting for growth
|
|
main_MD> Now the computation of EXECUTION TIME starts
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -2.22170 -2.54339 -1.39854
|
|
force_rgl> df(natom) 0.00000 0.00000 0.00000
|
|
5.0000 56 0 -138.59160 3.05238 1.85071 -138.11079 310.36733
|
|
10.0000 56 0 -139.46960 2.43625 1.79029 -138.99513 392.97099
|
|
15.0000 56 0 -140.35902 2.15408 1.72167 -139.99948 317.91719
|
|
20.0000 56 0 -140.62145 2.11218 1.70111 -140.30042 301.68371
|
|
25.0000 56 0 -140.39941 2.17359 1.68405 -140.55015 283.43654
|
|
30.0000 56 0 -140.21384 2.49035 1.70647 -140.22204 308.28886
|
|
35.0000 56 0 -140.37886 2.16496 1.70550 -140.23616 308.29636
|
|
40.0000 56 0 -140.22560 1.98829 1.69379 -140.40765 295.85483
|
|
45.0000 56 0 -140.34354 2.01694 1.71335 -140.12134 314.32717
|
|
50.0000 56 0 -139.96148 2.45318 1.69775 -140.34971 294.95141
|
|
55.0000 56 0 -140.03820 2.74086 1.73767 -139.76537 338.74687
|
|
60.0000 56 0 -140.13494 2.39346 1.71955 -140.03060 320.75729
|
|
65.0000 56 0 -140.40551 1.95608 1.69510 -140.38848 290.24256
|
|
70.0000 56 0 -140.60575 1.91623 1.67789 -140.64031 273.04868
|
|
75.0000 56 0 -140.14891 2.37994 1.69207 -140.43277 284.72090
|
|
80.0000 56 0 -139.85615 2.37914 1.72081 -140.01215 324.66827
|
|
85.0000 56 0 -140.72626 2.08481 1.69300 -140.41917 292.38846
|
|
90.0000 56 0 -140.54470 1.80160 1.67900 -140.62405 273.20150
|
|
95.0000 56 0 -139.78595 2.13753 1.71015 -140.16821 307.77957
|
|
100.0000 56 0 -139.95522 2.31265 1.72420 -139.96247 319.97869
|
|
105.0000 56 0 -139.97467 2.07927 1.71396 -140.11235 305.85953
|
|
110.0000 56 0 -139.87083 2.22975 1.73003 -139.87719 325.25528
|
|
115.0000 56 0 -140.09293 2.57432 1.71321 -140.12329 315.32279
|
|
120.0000 56 0 -140.56870 1.93200 1.69217 -140.43132 292.24414
|
|
125.0000 56 0 -140.54407 2.00175 1.67534 -140.67774 275.33241
|
|
130.0000 56 0 -140.37978 2.36809 1.69948 -140.32436 305.35284
|
|
135.0000 56 0 -140.13859 2.34765 1.70798 -140.19989 311.68821
|
|
140.0000 56 0 -139.72461 2.07963 1.70954 -140.17708 312.42394
|
|
145.0000 56 0 -139.67523 2.24297 1.73533 -139.79965 341.76904
|
|
150.0000 56 0 -139.76258 2.41159 1.75894 -139.45394 358.48110
|
|
155.0000 56 0 -140.43580 2.27257 1.72594 -139.93709 326.80159
|
|
160.0000 56 0 -140.50660 1.94103 1.69829 -140.34172 302.77667
|
|
165.0000 56 0 -140.30615 2.51657 1.68667 -140.51177 292.03134
|
|
170.0000 56 0 -140.69270 1.92379 1.68082 -140.59745 285.04902
|
|
175.0000 56 0 -140.44667 2.13824 1.67410 -140.69584 277.03622
|
|
180.0000 56 0 -139.92669 2.24236 1.71411 -140.11019 317.97456
|
|
185.0000 56 0 -140.22660 2.26473 1.72614 -139.93408 323.69380
|
|
190.0000 56 0 -140.58840 1.97078 1.71336 -140.12120 316.97221
|
|
195.0000 56 0 -139.88254 2.51397 1.69795 -140.34675 299.79605
|
|
200.0000 56 0 -139.47225 2.43285 1.74845 -139.60762 353.80127
|
|
205.0000 56 0 -139.82101 2.18363 1.73410 -139.81759 336.75036
|
|
210.0000 56 0 -139.87614 2.19025 1.73695 -139.77592 335.53375
|
|
215.0000 56 0 -139.67080 2.56015 1.72664 -139.92675 331.46426
|
|
220.0000 56 0 -139.82142 2.40903 1.72327 -139.97615 327.20065
|
|
225.0000 56 0 -140.26553 2.03837 1.73176 -139.85181 329.62861
|
|
230.0000 56 0 -139.90227 2.32393 1.70693 -140.21530 301.53829
|
|
235.0000 56 0 -139.88084 2.40658 1.72998 -139.87793 325.12199
|
|
240.0000 56 0 -139.89012 2.20452 1.75269 -139.54553 349.07729
|
|
245.0000 56 0 -140.07078 2.08781 1.72452 -139.95775 321.76224
|
|
250.0000 56 0 -140.25177 2.27157 1.69397 -140.40504 290.41399
|
|
main_MD> EXECUTION TIME: 0 [day], 0 [hour], 0 [min], 12.5338515 [s].
|
|
main_MD> Deallocating global variables
|