75 lines
5.2 KiB
Plaintext
75 lines
5.2 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_58.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 = 58 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: 58 5800
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main_MD> Size of nv and nvoiz: 58 5800
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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 = 58
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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> 3.8225718752855922E-002 -3.4480172564407989E-002 7.6675466892298077E-003 initial drift of cluster / NP1 for coalescence
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init> 0.29954889801815587 0.28270839461529701 0.29577820402154537 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 3.9213944341953662E-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) -1.79272 -1.08438 -1.22829
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force_rgl> df(natom) -2.62794 3.14048 -0.61357
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preparo> THERMALIZATION PROCESS AT 1327.7085434175158
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -122.67865895308989 10.733377257932737 -133.41203621102264 6.9091896864052153E-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) -1.65591 1.93230 -0.84393
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force_rgl> df(natom) -3.85319 -8.43836 -4.94041
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -122.6787028 -129.9941456 7.3154428 -122.6796180 3.2315 1347.1187
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10.0000 -122.6808395 -131.9791835 9.2983439 -122.6799684 3.2315 1333.2534
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15.0000 -122.6771559 -132.0897832 9.4126274 -122.6803629 3.2315 1380.1259
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20.0000 -122.6794868 -133.2048067 10.5253199 -122.6799477 3.2315 1369.4408
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25.0000 -122.6770863 -132.7027182 10.0256318 -122.6800108 3.2315 1366.9296
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30.0000 -122.6771905 -133.2098215 10.5326310 -122.6798231 3.2315 1365.9479
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35.0000 -122.6876815 -133.2604337 10.5727522 -122.6799756 3.2315 1340.4065
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40.0000 -122.6766067 -133.6887189 11.0121122 -122.6801179 3.2315 1386.6609
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45.0000 -122.6835464 -133.3872138 10.7036675 -122.6800495 3.2315 1364.6557
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50.0000 -122.6803005 -132.4401132 9.7598127 -122.6796965 3.2315 1343.5661
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55.0000 -147.0547140 -147.0634559 0.0087419 -145.0969167 1.7354 26.9904
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60.0000 -147.1352860 -147.1354137 0.0001277 -147.1127612 1.6009 0.1429
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65.0000 -147.1374411 -147.1374477 0.0000066 -147.1369535 1.5993 0.0048
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70.0000 -147.1377068 -147.1377161 0.0000093 -147.1375577 1.5992 0.0007
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75.0000 -147.4796553 -147.4838045 0.0041492 -147.2422352 1.5922 0.9530
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80.0000 -147.8334316 -147.8342396 0.0008079 -147.6949730 1.5620 0.8456
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85.0000 -147.8424591 -147.8424630 0.0000039 -147.8409864 1.5523 0.0159
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90.0000 -147.8425805 -147.8425809 0.0000004 -147.8425428 1.5522 0.0002
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95.0000 -147.8425912 -147.8425913 0.0000000 -147.8425877 1.5522 0.0000
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100.0000 -147.8425923 -147.8425923 0.0000000 -147.8425920 1.5522 0.0000
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100.00000000000000 QUENCHING END FOR TPAR<TMIN -147.84259234062463 5.5932593757711219E-007
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