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_97.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 = 97 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: 97 9700
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main_MD> Size of nv and nvoiz: 97 9700
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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 = 97
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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> 2.7548275603354894E-002 -2.1819837162372013E-002 5.6081957616630006E-002 initial drift of cluster / NP1 for coalescence
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init> 0.30539135341204998 0.31474648268737093 0.29738724730910510 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 1.8502944150906549E-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) -1.31949 0.12232 0.58338
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force_rgl> df(natom) -0.47407 0.40584 -2.02515
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preparo> THERMALIZATION PROCESS AT 295.74331282584581
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -248.07231320108392 3.9628228841258490 -252.03513608520976 3.7876592468544674E-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) 0.50852 -0.50312 -0.59712
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force_rgl> df(natom) 0.57113 1.18892 0.37411
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -248.0732961 -252.1370336 4.0637375 -248.0725586 1.8037 309.8620
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10.0000 -248.0736768 -252.4733573 4.3996805 -248.0726726 1.8036 308.5478
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15.0000 -248.0730815 -252.1502664 4.0771849 -248.0727606 1.8036 309.3961
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20.0000 -248.0713158 -251.8027374 3.7314216 -248.0727411 1.8036 310.0632
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25.0000 -248.0736039 -252.3301906 4.2565867 -248.0726737 1.8036 310.4480
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30.0000 -248.0741220 -252.1639391 4.0898171 -248.0727062 1.8036 309.8753
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35.0000 -248.0720390 -251.9281177 3.8560787 -248.0726685 1.8036 309.7841
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40.0000 -248.0725428 -251.8293725 3.7568297 -248.0727803 1.8036 310.7650
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45.0000 -248.0725542 -251.9092910 3.8367367 -248.0726721 1.8036 309.8026
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50.0000 -248.0735041 -252.2334450 4.1599409 -248.0727528 1.8036 309.5821
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55.0000 -256.0728646 -256.0728646 0.0000000 -255.9946877 1.4284 3.0245
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60.0000 -256.0728646 -256.0728646 0.0000000 -256.0728646 1.4247 0.0000
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60.000000000000000 QUENCHING END FOR TPAR<TMIN -256.07286456657596 3.5278359108989869E-016
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