70 lines
4.7 KiB
Plaintext
70 lines
4.7 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_80.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 = 80 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: 80 8000
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main_MD> Size of nv and nvoiz: 80 8000
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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 = 80
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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> 2.3874008151911142E-002 5.0653466366398451E-003 6.6513766743157982E-002 initial drift of cluster / NP1 for coalescence
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init> 0.26933123972995349 0.31299690344312320 0.31609641369084229 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 3.5802636312827966E-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) -0.69490 2.79665 2.69797
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force_rgl> df(natom) 0.11612 -3.20675 3.80359
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preparo> THERMALIZATION PROCESS AT 1110.3763344546217
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -178.34414651825384 10.160001554186517 -188.50414807244036 6.5632374144056422E-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) -1.31011 -2.59006 -2.63027
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force_rgl> df(natom) 0.20731 0.37289 1.42824
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -178.3444674 -189.0842758 10.7398084 -178.3484476 3.1052 1106.8780
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10.0000 -178.3434162 -189.9574100 11.6139938 -178.3490286 3.1051 1128.0119
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15.0000 -178.3524160 -191.4119678 13.0595519 -178.3484464 3.1052 1114.9079
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20.0000 -178.3473040 -190.3234215 11.9761175 -178.3488461 3.1051 1108.6399
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25.0000 -178.3524267 -190.9745914 12.6221647 -178.3487681 3.1051 1121.5008
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30.0000 -178.3480864 -190.7105122 12.3624258 -178.3488557 3.1051 1110.7169
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35.0000 -178.3504583 -189.2605918 10.9101335 -178.3490521 3.1051 1116.7488
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40.0000 -178.3519950 -190.0825549 11.7305599 -178.3490604 3.1051 1110.5913
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45.0000 -178.3538852 -191.9705419 13.6166568 -178.3490238 3.1051 1142.6052
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50.0000 -178.3493914 -189.4325312 11.0831398 -178.3490322 3.1051 1123.1731
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55.0000 -205.9074286 -205.9231662 0.0157377 -204.8273790 1.6790 20.8123
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60.0000 -206.3198287 -206.3201025 0.0002738 -206.2547082 1.6021 0.6719
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65.0000 -206.3242644 -206.3242649 0.0000005 -206.3236220 1.5984 0.0063
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70.0000 -206.3242728 -206.3242728 0.0000000 -206.3242710 1.5984 0.0000
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75.0000 -206.3242730 -206.3242730 0.0000000 -206.3242729 1.5984 0.0000
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75.000000000000000 QUENCHING END FOR TPAR<TMIN -206.32427295004675 1.8169632342759156E-008
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