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_93.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 = 93 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: 93 9300
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main_MD> Size of nv and nvoiz: 93 9300
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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 = 93
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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> 3.8660077341446934E-002 -1.8657483127129053E-002 6.8791124871780171E-002 initial drift of cluster / NP1 for coalescence
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init> 0.30285424008947487 0.32094434527796079 0.29868702026054206 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) -0.21142 -1.16364 2.56148
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force_rgl> df(natom) -0.37136 1.70071 -0.45060
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preparo> THERMALIZATION PROCESS AT 302.45123583745692
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -236.71782965061229 4.2971122109486801 -241.01494186156097 3.8552244584705704E-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) -1.10603 -1.95370 -1.72650
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force_rgl> df(natom) 2.11063 1.08111 2.61480
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -236.7169738 -240.7043723 3.9873985 -236.7167307 1.8334 339.6333
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10.0000 -236.7152532 -240.6520468 3.9367936 -236.7168231 1.8334 341.7996
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15.0000 -236.7171240 -240.8056613 4.0885373 -236.7168755 1.8334 342.8842
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20.0000 -236.7155055 -240.4070634 3.6915580 -236.7168383 1.8334 341.8544
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25.0000 -236.7171271 -240.8857937 4.1686666 -236.7168276 1.8334 341.3985
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30.0000 -236.7178078 -240.9590211 4.2412133 -236.7169453 1.8334 342.6638
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35.0000 -236.7162738 -240.8536863 4.1374125 -236.7169798 1.8334 342.5164
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40.0000 -236.7151153 -240.4766530 3.7615377 -236.7168331 1.8334 340.8011
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45.0000 -236.7178294 -241.3793722 4.6615428 -236.7168199 1.8334 341.8479
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50.0000 -236.7177643 -240.9709873 4.2532230 -236.7169421 1.8334 342.1129
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55.0000 -245.2171498 -245.2171498 0.0000000 -245.1175607 1.4241 3.7073
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60.0000 -245.2171498 -245.2171498 0.0000000 -245.2171498 1.4193 0.0000
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60.000000000000000 QUENCHING END FOR TPAR<TMIN -245.21714975560195 2.6373701351700457E-015
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