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> 3.3700959425696009E-002 -2.3667652610168868E-002 6.7808454515116745E-002 initial drift of cluster / NP1 for coalescence
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init> 0.30553338855524348 0.31689007409186593 0.29594649738752482 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 1.8781199526471401E-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) 0.02604 0.22360 0.05590
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force_rgl> df(natom) -0.73967 1.11753 -0.51115
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preparo> THERMALIZATION PROCESS AT 305.22064193081906
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -243.97936989565065 3.4805420115048840 -247.45991190715554 3.6610162794961247E-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) -0.06359 0.22411 0.17535
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force_rgl> df(natom) -4.59383 -3.38875 -2.49047
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -243.9786828 -247.2356930 3.2570102 -243.9785404 1.7421 262.8249
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10.0000 -243.9782658 -247.0150218 3.0367559 -243.9785669 1.7421 264.0092
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15.0000 -243.9778869 -246.9886597 3.0107728 -243.9786206 1.7421 263.7238
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20.0000 -243.9790233 -247.4808851 3.5018618 -243.9786206 1.7421 263.8108
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25.0000 -243.9777866 -247.0175334 3.0397467 -243.9786438 1.7421 263.6929
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30.0000 -243.9790987 -247.2342623 3.2551637 -243.9786863 1.7421 263.9539
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35.0000 -243.9775557 -247.2272170 3.2496613 -243.9786313 1.7421 263.0444
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40.0000 -243.9785019 -247.1287727 3.1502707 -243.9785040 1.7421 263.4108
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45.0000 -243.9795019 -247.2868472 3.3073453 -243.9786430 1.7421 263.5705
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50.0000 -243.9793284 -247.1441839 3.1648555 -243.9786930 1.7421 264.2220
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55.0000 -250.5965197 -250.5965197 0.0000000 -250.5179178 1.4280 2.9491
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60.0000 -250.5965197 -250.5965197 0.0000000 -250.5965197 1.4243 0.0000
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60.000000000000000 QUENCHING END FOR TPAR<TMIN -250.59651973790409 1.2763120270323785E-016
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