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_92.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 = 92 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: 92 9200
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main_MD> Size of nv and nvoiz: 92 9200
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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 = 92
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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> 4.5521001601827968E-002 -9.5785066514746681E-003 6.9168665082646644E-002 initial drift of cluster / NP1 for coalescence
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init> 0.30176841180476915 0.31676708408248239 0.30192036240204595 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 1.9055392125450796E-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) -0.16220 1.52228 -2.52624
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force_rgl> df(natom) -0.44636 -1.21468 -0.32373
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preparo> THERMALIZATION PROCESS AT 313.08157692926113
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -235.74449691186138 3.6055557734129176 -239.35005268527431 3.6842819710402257E-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) -0.51045 -0.26721 -0.43317
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force_rgl> df(natom) -1.48158 -1.67534 -1.63411
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -235.7443996 -239.0015865 3.2571869 -235.7444282 1.7496 281.6411
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10.0000 -235.7442047 -238.9091323 3.1649276 -235.7444600 1.7496 282.0090
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15.0000 -235.7444556 -239.1302322 3.3857767 -235.7444701 1.7496 281.4874
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20.0000 -235.7443437 -239.1550476 3.4107040 -235.7444427 1.7496 281.1595
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25.0000 -235.7455281 -239.3204760 3.5749479 -235.7445470 1.7496 281.9985
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30.0000 -235.7443785 -238.9353382 3.1909597 -235.7445901 1.7496 282.3157
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35.0000 -235.7439161 -239.0660966 3.3221805 -235.7444390 1.7496 282.1445
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40.0000 -235.7444394 -239.0924168 3.3479774 -235.7444911 1.7496 281.6806
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45.0000 -235.7448153 -239.3527170 3.6079017 -235.7444790 1.7496 282.2898
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50.0000 -235.7458556 -239.2509144 3.5050588 -235.7444698 1.7496 282.7360
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55.0000 -242.6081316 -242.6081316 0.0000000 -242.5330813 1.4165 2.8942
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60.0000 -242.6081316 -242.6081316 0.0000000 -242.6081316 1.4128 0.0000
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60.000000000000000 QUENCHING END FOR TPAR<TMIN -242.60813158903562 2.1511493221268790E-018
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