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_95.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 = 95 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: 95 9500
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main_MD> Size of nv and nvoiz: 95 9500
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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 = 95
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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> 9.1981276055682543E-002 -2.9766434672230887E-002 -0.10311779168841498 initial drift of cluster / NP1 for coalescence
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init> 0.33746677273957054 0.34816321951314705 0.33826714817459969 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 1.7997648815081685E-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) -1.69630 -0.54618 -0.62491
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force_rgl> df(natom) 1.22223 -0.34472 1.72456
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preparo> THERMALIZATION PROCESS AT 281.50815792281333
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -243.30817995904908 3.7471656188446127 -247.05534557789369 3.7263647312892577E-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) -0.12559 1.15760 1.62877
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force_rgl> df(natom) -0.36674 -3.29218 -1.56478
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -243.3100475 -247.4618705 4.1518230 -243.3080157 1.7743 303.5992
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10.0000 -243.3062869 -246.8111891 3.5049022 -243.3079760 1.7743 302.6207
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15.0000 -243.3068790 -246.7127509 3.4058719 -243.3080735 1.7743 304.1747
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20.0000 -243.3095173 -247.2757305 3.9662132 -243.3080635 1.7743 303.4143
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25.0000 -243.3070697 -247.0940769 3.7870072 -243.3079406 1.7743 302.0799
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30.0000 -243.3088440 -247.1167322 3.8078882 -243.3078776 1.7744 303.0850
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35.0000 -243.3084048 -247.2071460 3.8987412 -243.3079097 1.7743 302.6235
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40.0000 -243.3080521 -247.0205993 3.7125471 -243.3079208 1.7743 301.8884
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45.0000 -243.3080961 -246.9171732 3.6090771 -243.3079441 1.7743 303.3300
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50.0000 -243.3089747 -247.2481992 3.9392246 -243.3080073 1.7743 302.5276
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55.0000 -250.8233139 -250.8233140 0.0000000 -250.7502350 1.4169 2.9647
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60.0000 -250.8233140 -250.8233140 0.0000000 -250.8233140 1.4134 0.0000
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60.000000000000000 QUENCHING END FOR TPAR<TMIN -250.82331397789235 2.3478613984695180E-012
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