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_76.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 = 76 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: 76 7600
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main_MD> Size of nv and nvoiz: 76 7600
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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 = 76
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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> 7.2193586033341639E-002 -4.5165776999428954E-002 -0.13627460048970919 initial drift of cluster / NP1 for coalescence
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init> 0.34526964141931965 0.35666385385409255 0.30776163011616364 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 1.8688908061180978E-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) 0.65932 0.57923 1.15603
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force_rgl> df(natom) 1.30821 -1.30647 3.09321
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preparo> THERMALIZATION PROCESS AT 303.46631034843062
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -193.55675310940029 2.4169680906375057 -195.97372120003780 3.6173724448031750E-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) 2.61583 1.76954 1.34362
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force_rgl> df(natom) -0.56449 -0.28924 -1.14681
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -193.5557281 -195.9154594 2.3597313 -193.5562518 1.7079 257.1927
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10.0000 -193.5555462 -196.2025812 2.6470350 -193.5562273 1.7079 258.4513
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15.0000 -193.5560243 -195.9335292 2.3775049 -193.5562970 1.7079 259.0585
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20.0000 -193.5568100 -196.3493591 2.7925491 -193.5562174 1.7079 258.5336
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25.0000 -193.5560506 -196.1876604 2.6316098 -193.5562557 1.7079 258.0347
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30.0000 -193.5565751 -196.3432046 2.7866294 -193.5562848 1.7079 259.0814
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35.0000 -193.5565986 -196.1053865 2.5487879 -193.5562782 1.7079 258.6829
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40.0000 -193.5561779 -196.0268860 2.4707080 -193.5562820 1.7079 258.8602
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45.0000 -193.5577872 -196.4906540 2.9328669 -193.5563208 1.7079 259.6998
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50.0000 -193.5557589 -195.8403728 2.2846139 -193.5562061 1.7079 257.9812
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55.0000 -198.7495635 -198.7495635 0.0000000 -198.6877284 1.4219 2.9260
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60.0000 -198.7495635 -198.7495635 0.0000000 -198.7495635 1.4185 0.0000
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60.000000000000000 QUENCHING END FOR TPAR<TMIN -198.74956348171008 4.4374330253385953E-017
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