69 lines
4.6 KiB
Plaintext
69 lines
4.6 KiB
Plaintext
main_MD> Reading input file
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read_input> Process type: quenching
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read_input> Input for metadynamics has been read
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read_input> Metadynamics has not been chosen.
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read_input> Reading initial positions fromtoQuench_50.xyz
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read_input> Finish reading initial positions
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read_input> Validating positions
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read_input> Initializing random number generator
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read_input> Checking program
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read_rgl> START READING FILE ../pot.pot
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read_rgl>> END READING FILE ../pot.pot
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READ_RGL>> atomic speciesAgAg imet1 4 imet2 4
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READ_RGL>> atomic radius 1.4450000999999999 1.4450000999999999
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read_rgl> PARAMETERS SELECTION
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FOR IMET1 :: Ag 4
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ECOH :: 2.9500000000000002 A :: 0.10308871000000000 QSI :: 1.1895434899999999
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p :: 10.850000000000000 q :: 3.1800000000000002
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ATOMIC RADIUS :: 1.4450000999999999
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choice_pot> values:
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frac = 0.12062503764379931 arete = 4.0870774781009569
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choice_pot> mass is== 108.00000000000000 for elem1=
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read_input> ntipo1 = 50 ntipo2 = 0
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read_input> Finish reading input
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main_MD> Allocating global variables
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main_MD> Number of outputs that will be created: 50
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main_MD> Size of nv and nvoiz: 50 5000
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main_MD> Size of nv and nvoiz: 50 5000
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main_MD> Number of time-steps (npas) = 50000
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main_MD> Number of CVs (num_cv) = 1
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main_MD> Max allowed number of atoms = 2900
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main_MD> Max number of atoms = 50
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main_MD> Consider changing parameter nsiz in module_parameters.f90 for performance
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main_MD> collvar_wanted = F
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main_MD> INPUT AND POTENTIAL FILE READING IS DONE
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main_MD> THERMALIZATION IS STARTING
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init> -2.1006761997911950E-002 -0.11994459581494170 -0.11631195371531219 initial drift of cluster / NP1 for coalescence
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init> 0.37928900148402434 0.36348476188716711 0.31775649621647561 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 1.9355495503022896E-003
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preparo> IN BIGVOI : LIMIT 1.2247448652052084 1.2247448652052084 1.2247448652052084
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preparo> END t=0 TIME STEP
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) 0.45629 -0.21385 4.71294
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force_rgl> df(natom) -1.05429 -0.57805 3.07563
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preparo> THERMALIZATION PROCESS AT 326.40325943740879
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -123.14433834569158 2.7259748950430791 -125.87031324073466 3.8670463714803515E-004
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preparo> END THERMALISATION ON NPAST DEFINE IN PARACLUSTER MODULE
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main_MD> Time-loop is starting for quenching
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main_MD> Now the computation of EXECUTION TIME starts
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) -3.12408 -1.99433 -1.00517
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force_rgl> df(natom) 1.47107 3.08051 2.14674
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -123.1439995 -125.5819191 2.4379195 -123.1437789 1.7946 372.7500
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10.0000 -123.1454740 -125.9923402 2.8468661 -123.1437389 1.7946 363.6745
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15.0000 -123.1441436 -125.5347221 2.3905785 -123.1438530 1.7946 373.6676
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20.0000 -123.1430866 -125.2919024 2.1488158 -123.1437766 1.7946 364.6829
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25.0000 -123.1439009 -125.3094855 2.1655846 -123.1437879 1.7946 353.5407
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30.0000 -123.1431150 -125.3325907 2.1894758 -123.1438424 1.7946 361.5298
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35.0000 -123.1435330 -125.5792650 2.4357320 -123.1436334 1.7946 351.5350
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40.0000 -123.1440289 -125.4501590 2.3061302 -123.1436679 1.7946 350.5358
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45.0000 -123.1431203 -125.3999638 2.2568435 -123.1438103 1.7946 367.9781
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50.0000 -123.1437754 -125.3099006 2.1661252 -123.1437015 1.7946 357.7054
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55.0000 -127.8458079 -127.8459560 0.0001480 -127.7609906 1.4544 4.4074
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60.0000 -127.8599491 -127.8601656 0.0002165 -127.8528268 1.4476 0.0373
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65.0000 -127.8624805 -127.8624807 0.0000002 -127.8620513 1.4469 0.0060
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70.0000 -127.8624830 -127.8624830 0.0000000 -127.8624827 1.4469 0.0000
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70.000000000000000 QUENCHING END FOR TPAR<TMIN -127.86248304356452 7.0582844143349177E-008
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