69 lines
4.6 KiB
Plaintext
69 lines
4.6 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_83.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 = 83 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: 83 8300
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main_MD> Size of nv and nvoiz: 83 8300
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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 = 83
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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> 0.14570564032684169 5.2691744714566745E-002 -7.9621958266816298E-002 initial drift of cluster / NP1 for coalescence
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init> 0.32710545062577695 0.34857431363211649 0.29365652110492235 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 1.8534067712265747E-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) 1.26309 0.25144 -2.06601
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force_rgl> df(natom) -2.47313 2.89335 -4.21874
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preparo> THERMALIZATION PROCESS AT 298.65283174388895
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -210.86606897438327 3.4510478928041088 -214.31711686718737 3.7646549049256788E-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) 0.41327 -0.19170 0.18065
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force_rgl> df(natom) 0.50222 0.00152 0.10375
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -210.8650090 -214.0571860 3.1921770 -210.8650643 1.7861 302.4701
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10.0000 -210.8634502 -213.5606694 2.6972191 -210.8650660 1.7861 303.9224
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15.0000 -210.8647923 -214.0192555 3.1544633 -210.8651094 1.7861 302.4876
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20.0000 -210.8650697 -214.0141224 3.1490527 -210.8651156 1.7861 303.1206
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25.0000 -210.8677503 -214.6490550 3.7813047 -210.8651538 1.7861 302.8957
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30.0000 -210.8648263 -213.6283811 2.7635548 -210.8649870 1.7861 301.6162
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35.0000 -210.8657309 -214.3211962 3.4554652 -210.8651718 1.7861 303.8859
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40.0000 -210.8650178 -214.2167093 3.3516915 -210.8651134 1.7861 302.6582
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45.0000 -210.8646282 -213.9670549 3.1024266 -210.8651488 1.7861 302.9949
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50.0000 -210.8662676 -214.3982196 3.5319520 -210.8651185 1.7861 302.6116
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55.0000 -217.5878484 -217.5880416 0.0001932 -217.4820883 1.4383 3.1634
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60.0000 -217.5902647 -217.5902659 0.0000012 -217.5897026 1.4327 0.0040
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65.0000 -217.5903086 -217.5903086 0.0000000 -217.5902977 1.4326 0.0001
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70.0000 -217.5903095 -217.5903095 0.0000000 -217.5903093 1.4326 0.0000
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70.000000000000000 QUENCHING END FOR TPAR<TMIN -217.59030948344986 1.8569345086831731E-007
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