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> 8.8840750933601109E-002 -4.8715695147059167E-002 -0.13167601115126032 initial drift of cluster / NP1 for coalescence
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init> 0.34711447469439344 0.35946826342273502 0.30839033194826526 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 1.8346534378327240E-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) 1.82962 -1.07941 0.60271
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force_rgl> df(natom) 0.46146 1.07512 0.16024
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preparo> THERMALIZATION PROCESS AT 292.48049420691871
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -197.44561245147014 3.2930398587441196 -200.73865231021426 3.7804991639470891E-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) 0.89109 0.50059 0.28902
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force_rgl> df(natom) -0.87877 -2.91914 -3.05712
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -197.4442046 -200.7234279 3.2792234 -197.4452918 1.7887 342.0143
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10.0000 -197.4468697 -201.4401994 3.9933297 -197.4452120 1.7888 342.2990
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15.0000 -197.4452859 -201.0398659 3.5945800 -197.4452659 1.7888 342.6122
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20.0000 -197.4460180 -201.0972530 3.6512350 -197.4452370 1.7888 342.8449
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25.0000 -197.4440859 -200.7055833 3.2614974 -197.4453228 1.7887 342.2338
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30.0000 -197.4451904 -200.8999274 3.4547370 -197.4451560 1.7888 340.6259
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35.0000 -197.4451107 -200.8440986 3.3989879 -197.4452043 1.7888 340.4867
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40.0000 -197.4451925 -201.0266629 3.5814704 -197.4452522 1.7888 342.3539
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45.0000 -197.4455842 -201.0279453 3.5823611 -197.4451861 1.7888 342.4420
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50.0000 -197.4434672 -200.5135305 3.0700633 -197.4453870 1.7887 343.8278
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55.0000 -204.6168940 -204.6168940 0.0000000 -204.5266032 1.4009 4.2692
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60.0000 -204.6168940 -204.6168940 0.0000000 -204.6168940 1.3959 0.0000
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60.000000000000000 QUENCHING END FOR TPAR<TMIN -204.61689403720209 6.4836322498169495E-022
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