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_63.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 = 63 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: 63 6300
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main_MD> Size of nv and nvoiz: 63 6300
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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 = 63
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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> 1.7808797390912786E-002 -9.9612285902854258E-002 -0.10715595825988168 initial drift of cluster / NP1 for coalescence
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init> 0.34847103207247770 0.34244767069293103 0.32879924928462773 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 1.7211914297955862E-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) -2.06029 0.70264 -1.36805
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force_rgl> df(natom) 1.20297 -0.56822 -0.77737
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preparo> THERMALIZATION PROCESS AT 257.31392719323009
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -158.67960538854709 2.3544379379848270 -161.03404332653193 3.6584377684168210E-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) 1.26913 1.16097 2.10576
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force_rgl> df(natom) 1.37084 0.65232 -0.32475
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -158.6793417 -161.0226499 2.3433082 -158.6794472 1.7161 288.6677
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10.0000 -158.6810320 -161.4048711 2.7238392 -158.6794561 1.7161 287.6233
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15.0000 -158.6797540 -161.0310360 2.3512821 -158.6792739 1.7161 284.2967
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20.0000 -158.6790778 -160.6786608 1.9995830 -158.6793776 1.7161 288.2591
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25.0000 -158.6795107 -161.0697126 2.3902018 -158.6793411 1.7161 287.8487
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30.0000 -158.6803087 -161.1443501 2.4640414 -158.6792548 1.7161 285.2233
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35.0000 -158.6799532 -161.1136733 2.4337201 -158.6794472 1.7161 288.2108
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40.0000 -158.6793875 -160.7868537 2.1074662 -158.6794216 1.7161 286.3315
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45.0000 -158.6790970 -160.9190390 2.2399420 -158.6794344 1.7161 286.4218
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50.0000 -158.6791397 -161.0763094 2.3971697 -158.6794776 1.7161 288.8300
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55.0000 -163.4188147 -163.4188147 0.0000000 -163.3649961 1.4201 3.1271
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60.0000 -163.4188147 -163.4188147 0.0000000 -163.4188147 1.4167 0.0000
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60.000000000000000 QUENCHING END FOR TPAR<TMIN -163.41881470987184 9.6196244685148728E-023
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