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_42.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 = 42 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: 42 4200
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main_MD> Size of nv and nvoiz: 42 4200
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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 = 42
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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> -1.0991834382414890E-002 -3.8486633909984663E-002 3.3558602743783673E-002 initial drift of cluster / NP1 for coalescence
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init> 0.31561581980694314 0.29715843147181364 0.29959714068017401 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 1.7739604651195958E-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) 0.50390 -0.53362 -1.81976
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force_rgl> df(natom) -0.72051 1.06317 -0.93031
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preparo> THERMALIZATION PROCESS AT 272.73036019638761
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -103.30544394866874 1.5334698293049613 -104.83891377797370 3.7146333304499684E-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) -0.07794 -0.46408 -0.99853
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force_rgl> df(natom) -0.96818 -0.33439 -0.42082
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -103.3051813 -104.9412005 1.6360192 -103.3052307 1.7045 304.8839
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10.0000 -103.3053600 -104.9794561 1.6740961 -103.3052254 1.7045 303.1181
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15.0000 -103.3048695 -104.9687590 1.6638894 -103.3051914 1.7045 305.2065
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20.0000 -103.3056284 -105.2140604 1.9084320 -103.3053253 1.7045 306.8240
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25.0000 -103.3056860 -105.0176220 1.7119360 -103.3052550 1.7045 300.3207
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30.0000 -103.3052941 -105.2153461 1.9100521 -103.3051689 1.7045 299.7224
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35.0000 -103.3054686 -105.0295834 1.7241148 -103.3051775 1.7045 303.0360
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40.0000 -103.3055831 -104.9435811 1.6379980 -103.3051683 1.7045 296.5630
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45.0000 -103.3052311 -104.9789596 1.6737285 -103.3051789 1.7045 293.2376
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50.0000 -103.3049632 -104.7724202 1.4674570 -103.3051478 1.7045 295.2092
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55.0000 -106.4419374 -106.4419374 0.0000000 -106.3752991 1.4504 3.7719
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60.0000 -106.4419374 -106.4419374 0.0000000 -106.4419374 1.4449 0.0000
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60.000000000000000 QUENCHING END FOR TPAR<TMIN -106.44193739408884 3.0492846556910878E-013
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