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_78.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 = 78 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: 78 7800
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main_MD> Size of nv and nvoiz: 78 7800
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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 = 78
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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> 0.13992437654705162 3.3036246570116480E-002 -8.1716957438702165E-002 initial drift of cluster / NP1 for coalescence
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init> 0.31965561182225966 0.35214701526651099 0.28264919859457677 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 1.8688908061180978E-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) -0.66870 0.21715 -2.31954
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force_rgl> df(natom) -0.02187 -0.65929 0.32480
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preparo> THERMALIZATION PROCESS AT 302.43267070013218
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -198.07541224204985 3.3692605962497564 -201.44467283829960 3.7102717309822858E-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) 2.59504 2.06521 2.43806
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force_rgl> df(natom) 1.61177 1.11335 1.94550
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -198.0721092 -201.3223036 3.2501944 -198.0723264 1.7544 306.1756
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10.0000 -198.0720811 -200.9727189 2.9006378 -198.0722353 1.7544 306.1873
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15.0000 -198.0707151 -200.8402651 2.7695500 -198.0722240 1.7544 304.4468
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20.0000 -198.0721552 -201.0280632 2.9559081 -198.0722813 1.7544 306.4917
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25.0000 -198.0721478 -201.2588805 3.1867327 -198.0723342 1.7544 306.2226
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30.0000 -198.0719277 -201.2851843 3.2132566 -198.0722886 1.7544 306.6237
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35.0000 -198.0730995 -201.3878589 3.3147593 -198.0723481 1.7544 306.9433
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40.0000 -198.0709900 -200.8906243 2.8196343 -198.0723023 1.7544 306.5107
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45.0000 -198.0725499 -201.4151759 3.3426259 -198.0722658 1.7544 306.2302
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50.0000 -198.0720945 -201.0501949 2.9781004 -198.0723760 1.7544 307.1119
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55.0000 -204.4057166 -204.4057166 0.0000000 -204.3332212 1.4114 3.3248
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60.0000 -204.4057166 -204.4057166 0.0000000 -204.4057166 1.4075 0.0000
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60.000000000000000 QUENCHING END FOR TPAR<TMIN -204.40571662288980 1.0785352478736434E-018
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