69 lines
4.6 KiB
Plaintext
69 lines
4.6 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_45.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 = 45 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: 45 4500
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main_MD> Size of nv and nvoiz: 45 4500
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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 = 45
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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> 9.0019694251804727E-003 -0.13681648268562505 -8.1657386483292294E-002 initial drift of cluster / NP1 for coalescence
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init> 0.37548614395752494 0.34953590491505443 0.33714103386404565 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 1.9206029980480502E-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) -3.44722 1.60172 0.77791
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force_rgl> df(natom) 3.92992 -0.64206 2.14804
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preparo> THERMALIZATION PROCESS AT 320.49172943844769
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -110.25667261529476 2.0835154913101350 -112.34018810660490 3.8557593408411033E-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) -1.87892 -2.89819 -1.43528
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force_rgl> df(natom) 1.65993 1.32852 2.28337
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -110.2570648 -112.4344020 2.1773372 -110.2564340 1.7779 360.5485
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10.0000 -110.2554699 -112.2865018 2.0310319 -110.2564323 1.7779 373.8605
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15.0000 -110.2577510 -112.7113451 2.4535940 -110.2565174 1.7779 374.3633
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20.0000 -110.2554250 -112.1361745 1.8807495 -110.2564920 1.7779 374.7019
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25.0000 -110.2562701 -112.3621636 2.1058934 -110.2565409 1.7779 377.3742
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30.0000 -110.2575094 -112.5917810 2.3342716 -110.2564461 1.7779 370.9634
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35.0000 -110.2564196 -112.4390227 2.1826031 -110.2565716 1.7779 371.7086
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40.0000 -110.2573861 -112.5081141 2.2507280 -110.2565419 1.7779 371.4704
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45.0000 -110.2567591 -112.5330515 2.2762923 -110.2564882 1.7779 369.7557
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50.0000 -110.2554401 -112.2932998 2.0378597 -110.2564453 1.7779 370.4322
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55.0000 -114.5096078 -114.5096434 0.0000357 -114.4599993 1.4457 3.7314
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60.0000 -114.5104641 -114.5104645 0.0000003 -114.5102744 1.4417 0.0025
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65.0000 -114.5104686 -114.5104686 0.0000000 -114.5104679 1.4417 0.0000
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70.0000 -114.5104686 -114.5104686 0.0000000 -114.5104686 1.4417 0.0000
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70.000000000000000 QUENCHING END FOR TPAR<TMIN -114.51046863057395 6.1898710808081121E-011
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