68 lines
4.5 KiB
Plaintext
68 lines
4.5 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_67.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 = 67 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: 67 6700
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main_MD> Size of nv and nvoiz: 67 6700
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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 = 67
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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> 0.16916152877855600 5.7824500943059312E-002 -8.8499796432804562E-002 initial drift of cluster / NP1 for coalescence
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init> 0.30887377378738817 0.33132648707318030 0.26298125407509748 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 1.8471768148725833E-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) -0.02226 -0.72859 -1.52663
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force_rgl> df(natom) 0.20662 -0.97978 1.31567
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preparo> THERMALIZATION PROCESS AT 295.44163598248417
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -168.81850242529990 2.4651831128323312 -171.28368553813223 3.7286157723039959E-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) 0.42435 0.61819 1.90942
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force_rgl> df(natom) -1.05624 0.28074 -0.81223
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -168.8194974 -171.5545292 2.7350318 -168.8188955 1.7477 292.8603
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10.0000 -168.8195645 -171.3869800 2.5674154 -168.8189472 1.7477 295.9517
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15.0000 -168.8195614 -171.3129799 2.4934185 -168.8189286 1.7477 294.4823
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20.0000 -168.8182392 -171.2625188 2.4442796 -168.8189443 1.7477 295.4979
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25.0000 -168.8205522 -171.7657151 2.9451629 -168.8189267 1.7477 294.6428
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30.0000 -168.8194865 -171.4468742 2.6273877 -168.8188851 1.7477 294.2219
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35.0000 -168.8194674 -171.5433361 2.7238687 -168.8189203 1.7477 294.9202
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40.0000 -168.8191301 -171.5123355 2.6932055 -168.8190056 1.7477 294.9134
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45.0000 -168.8206248 -171.8303321 3.0097073 -168.8189162 1.7477 294.6161
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50.0000 -168.8189220 -171.1776966 2.3587746 -168.8188430 1.7477 292.8442
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55.0000 -174.0559774 -174.0560264 0.0000490 -173.9776385 1.4350 3.6066
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60.0000 -174.0563709 -174.0563709 0.0000000 -174.0563443 1.4303 0.0009
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65.0000 -174.0563709 -174.0563709 0.0000000 -174.0563709 1.4302 0.0000
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65.000000000000000 QUENCHING END FOR TPAR<TMIN -174.05637088678202 8.3660016458605204E-016
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