67 lines
4.4 KiB
Plaintext
67 lines
4.4 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_21.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 = 21 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: 21 2100
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main_MD> Size of nv and nvoiz: 21 2100
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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 = 21
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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> -4.5155865300007203E-002 -0.17788185545552335 -0.23909313781427852 initial drift of cluster / NP1 for coalescence
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init> 0.40306827380034482 0.39314622453200354 0.23725579005591690 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) -1.34922 0.01165 -1.26195
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force_rgl> df(natom) -0.52963 -2.26920 0.57721
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preparo> THERMALIZATION PROCESS AT 295.71957245536026
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -49.029248327370055 0.78621115287686238 -49.815459480246915 3.9178089581821420E-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) 0.38540 0.77247 1.27344
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force_rgl> df(natom) -0.26404 -1.44279 2.09955
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -49.0310706 -49.9729554 0.9418848 -49.0302500 1.6974 371.5939
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10.0000 -49.0299948 -49.9548003 0.9248055 -49.0302973 1.6974 365.2834
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15.0000 -49.0300101 -49.9112920 0.8812820 -49.0303471 1.6973 366.9800
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20.0000 -49.0308086 -50.0043132 0.9735046 -49.0302962 1.6974 360.7066
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25.0000 -49.0311628 -50.2089653 1.1778026 -49.0303198 1.6974 363.5119
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30.0000 -49.0311513 -50.2702131 1.2390618 -49.0303215 1.6974 362.0527
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35.0000 -49.0294571 -50.0311168 1.0016597 -49.0302711 1.6974 366.6100
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40.0000 -49.0303990 -50.0739190 1.0435200 -49.0303456 1.6973 369.9104
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45.0000 -49.0303976 -50.0802567 1.0498591 -49.0302748 1.6974 361.8129
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50.0000 -49.0295442 -49.9745871 0.9450429 -49.0303289 1.6974 371.4796
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55.0000 -50.9757249 -50.9757249 0.0000000 -50.9528188 1.4448 3.8501
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60.0000 -50.9757249 -50.9757249 0.0000000 -50.9757249 1.4418 0.0000
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60.000000000000000 QUENCHING END FOR TPAR<TMIN -50.975724922395770 3.7025129499568024E-014
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