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_81.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 = 81 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: 81 8100
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main_MD> Size of nv and nvoiz: 81 8100
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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 = 81
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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> 1.4092761011233017E-002 1.7347248475508713E-003 6.6793221974372749E-002 initial drift of cluster / NP1 for coalescence
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init> 0.27365998634641214 0.31002018746151278 0.31220023644856182 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 1.8934018966124261E-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) 0.09707 0.14916 -0.71524
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force_rgl> df(natom) 0.59370 1.98701 0.80877
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preparo> THERMALIZATION PROCESS AT 310.24420009586015
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -204.82308248086741 4.0613628396981589 -208.88444532056556 3.8453943207708926E-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) 0.28131 -0.00205 0.20754
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force_rgl> df(natom) -1.48143 -2.03088 -1.17338
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -204.8224213 -208.0059310 3.1835097 -204.8227661 1.8230 329.6291
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10.0000 -204.8222830 -208.1134758 3.2911928 -204.8228932 1.8230 329.4295
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15.0000 -204.8235836 -208.4240946 3.6005110 -204.8228922 1.8230 329.9546
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20.0000 -204.8224569 -208.2654972 3.4430402 -204.8229293 1.8230 330.3784
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25.0000 -204.8228674 -208.1849576 3.3620902 -204.8228757 1.8230 330.4781
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30.0000 -204.8236807 -208.3911092 3.5674285 -204.8227490 1.8230 327.3297
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35.0000 -204.8234263 -208.5214225 3.6979961 -204.8228308 1.8230 325.1821
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40.0000 -204.8215499 -207.7617412 2.9401913 -204.8227573 1.8230 328.6677
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45.0000 -204.8237609 -208.9922663 4.1685054 -204.8227593 1.8230 327.8368
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50.0000 -204.8224315 -208.0641932 3.2417617 -204.8227861 1.8230 327.8655
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55.0000 -211.9907273 -211.9907278 0.0000005 -211.8947395 1.4452 3.8769
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60.0000 -211.9907309 -211.9907309 0.0000000 -211.9907305 1.4401 0.0000
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60.000000000000000 QUENCHING END FOR TPAR<TMIN -211.99073088064014 9.0603084725069174E-009
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