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============================================== |
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| C R E S T | |
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| Conformer-Rotamer Ensemble Sampling Tool | |
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| based on the GFNn-xTB methods | |
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| P.Pracht, S.Grimme | |
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| Universitaet Bonn, MCTC | |
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============================================== |
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Version 2.10.2, Tue 9. Jun 13:32:10 CEST 2020 |
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Using the xTB program. |
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Compatible with XTB version 6.1 and later. |
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Cite work conducted with this code as |
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P. Pracht, F. Bohle, S. Grimme, PCCP, 2020, 22, 7169-7192. |
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and |
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S. Grimme, JCTC, 2019, 15, 2847-2862. |
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This program is distributed in the hope that it will be useful, |
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but WITHOUT ANY WARRANTY |
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MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. |
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Command line input: |
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> crest OPT.xyz -opt vtight -T 8 |
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-opt 2 |
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-T 8 (CPUs/Threads selected) |
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------------------------- |
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Starting z-matrix sorting |
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------------------------- |
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total number of atoms : 23 |
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total number of frags : 1 |
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Fragment 1 |
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1 C 0.000000 0.0000 0.0000 0 0 0 |
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2 O 2.654097 0.0000 0.0000 1 0 0 |
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3 H 1.875498 107.0976 0.0000 2 1 0 |
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4 C 2.938240 111.6638 -92.6636 1 2 3 |
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5 C 2.937875 108.3730 -178.6152 4 1 2 |
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6 O 2.654363 111.6105 -178.4277 5 4 1 |
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7 H 1.875457 107.1737 -93.5006 6 5 4 |
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8 H 2.096529 108.0491 -122.1549 5 6 4 |
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9 H 2.107646 110.4420 -113.9181 5 6 8 |
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10 C 2.939065 109.6605 -119.1647 4 5 1 |
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11 O 2.655133 111.7344 -299.3321 10 4 5 |
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12 H 1.875542 107.2090 -94.5646 11 10 4 |
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13 H 2.099975 107.7972 -121.4065 10 11 4 |
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14 H 2.108029 110.3904 -114.5674 10 11 13 |
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15 C 2.954992 107.6775 -239.3642 4 10 5 |
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16 C 2.897805 115.7522 -180.1590 15 4 10 |
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17 H 2.094612 111.3728 -61.1660 16 15 4 |
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18 H 2.094665 111.3556 -237.2970 16 15 17 |
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19 H 2.098442 109.0501 -118.6998 16 15 17 |
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20 H 2.101352 107.5877 -237.4034 15 16 4 |
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21 H 2.101761 107.5214 -245.0594 15 16 20 |
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22 H 2.099809 110.2637 -240.1080 1 4 2 |
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23 H 2.105075 111.4734 -244.0028 1 4 22 |
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terminated normally |
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------------------------- |
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xTB Geometry Optimization |
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------------------------- |
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Geometry successfully optimized. |
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------------------------------------------------ |
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Generating MTD length from a flexibility measure |
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------------------------------------------------ |
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Calculating WBOs... done. |
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flexibility measure : 0.706 |
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t(MTD) / ps : 5.0 |
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Σ(t(MTD)) / ps : 60.0 (+ 10.0) |
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------------------------------------- |
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Starting a trial MTD to test settings |
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------------------------------------- |
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Estimated runtime for one MTD (5.0 ps) on a single thread: 1 min 40 sec |
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Estimated runtime for a batch of 14 MTDs on 8 threads: 3 min 19 sec |
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list of Vbias parameters applied: |
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$metadyn 0.00300 1.300 |
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$metadyn 0.00150 1.300 |
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$metadyn 0.00075 1.300 |
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$metadyn 0.00300 0.780 |
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$metadyn 0.00150 0.780 |
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$metadyn 0.00075 0.780 |
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$metadyn 0.00300 0.468 |
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$metadyn 0.00150 0.468 |
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$metadyn 0.00075 0.468 |
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$metadyn 0.00300 0.281 |
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$metadyn 0.00150 0.281 |
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$metadyn 0.00075 0.281 |
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$metadyn 0.00100 0.100 |
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$metadyn 0.00500 0.800 |
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******************************************************************************************* |
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** N E W I T E R A T I O N C Y C L E ** |
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******************************************************************************************* |
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======================================== |
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MTD Iteration 1 |
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======================================== |
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======================================== |
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| Meta-MD (MTD) Sampling | |
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======================================== |
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Starting Meta-MD 1 with the settings: |
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MD time /ps : 5.0 |
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dt /fs : 5.0 |
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dumpstep(trj) /fs : 100 |
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dumpstep(Vbias)/ps : 1.0 |
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Vbias prefactor(k) : 0.0690 |
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Vbias exponent(α) : 1.30 |
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Starting Meta-MD 4 with the settings: |
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MD time /ps : 5.0 |
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dt /fs : 5.0 |
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dumpstep(trj) /fs : 100 |
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dumpstep(Vbias)/ps : 1.0 |
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Vbias prefactor(k) : 0.0690 |
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Vbias exponent(α) : 0.78 |
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Starting Meta-MD 2 with the settings: |
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MD time /ps : 5.0 |
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dt /fs : 5.0 |
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dumpstep(trj) /fs : 100 |
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dumpstep(Vbias)/ps : 1.0 |
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Vbias prefactor(k) : 0.0345 |
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Vbias exponent(α) : 1.30 |
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Starting Meta-MD 3 with the settings: |
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MD time /ps : 5.0 |
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dt /fs : 5.0 |
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dumpstep(trj) /fs : 100 |
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dumpstep(Vbias)/ps : 1.0 |
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Vbias prefactor(k) : 0.0173 |
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Vbias exponent(α) : 1.30 |
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Starting Meta-MD 6 with the settings: |
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MD time /ps : 5.0 |
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dt /fs : 5.0 |
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dumpstep(trj) /fs : 100 |
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dumpstep(Vbias)/ps : 1.0 |
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Vbias prefactor(k) : 0.0173 |
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Vbias exponent(α) : 0.78 |
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Starting Meta-MD 5 with the settings: |
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MD time /ps : 5.0 |
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dt /fs : 5.0 |
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dumpstep(trj) /fs : 100 |
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dumpstep(Vbias)/ps : 1.0 |
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Vbias prefactor(k) : 0.0345 |
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Vbias exponent(α) : 0.78 |
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Starting Meta-MD 7 with the settings: |
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MD time /ps : 5.0 |
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dt /fs : 5.0 |
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dumpstep(trj) /fs : 100 |
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dumpstep(Vbias)/ps : 1.0 |
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Vbias prefactor(k) : 0.0690 |
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Vbias exponent(α) : 0.47 |
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Starting Meta-MD 14 with the settings: |
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MD time /ps : 5.0 |
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dt /fs : 5.0 |
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dumpstep(trj) /fs : 100 |
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dumpstep(Vbias)/ps : 1.0 |
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Vbias prefactor(k) : 0.1150 |
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Vbias exponent(α) : 0.80 |
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*Meta-MD 2 finished* |
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Starting Meta-MD 8 with the settings: |
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MD time /ps : 5.0 |
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dt /fs : 5.0 |
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dumpstep(trj) /fs : 100 |
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dumpstep(Vbias)/ps : 1.0 |
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Vbias prefactor(k) : 0.0345 |
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Vbias exponent(α) : 0.47 |
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*Meta-MD 3 finished* |
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Starting Meta-MD 9 with the settings: |
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MD time /ps : 5.0 |
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dt /fs : 5.0 |
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*Meta-MD 5 finished* |
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dumpstep(trj) /fs : 100 |
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*Meta-MD 1 finished* |
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dumpstep(Vbias)/ps : 1.0 |
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*Meta-MD 7 finished* |
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Vbias prefactor(k) : 0.0173 |
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Vbias exponent(α) : 0.47 |
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Starting Meta-MD 10 with the settings: |
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MD time /ps : 5.0 |
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dt /fs : 5.0 |
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dumpstep(trj) /fs : 100 |
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dumpstep(Vbias)/ps : 1.0 |
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Vbias prefactor(k) : 0.0690 |
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Vbias exponent(α) : 0.28 |
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Starting Meta-MD 11 with the settings: |
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MD time /ps : 5.0 |
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dt /fs : 5.0 |
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dumpstep(trj) /fs : 100 |
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dumpstep(Vbias)/ps : 1.0 |
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Vbias prefactor(k) : 0.0345 |
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Vbias exponent(α) : 0.28 |
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Starting Meta-MD 12 with the settings: |
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MD time /ps : 5.0 |
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dt /fs : 5.0 |
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dumpstep(trj) /fs : 100 |
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dumpstep(Vbias)/ps : 1.0 |
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Vbias prefactor(k) : 0.0173 |
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Vbias exponent(α) : 0.28 |
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*Meta-MD 14 finished* |
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Starting Meta-MD 13 with the settings: |
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MD time /ps : 5.0 |
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dt /fs : 5.0 |
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dumpstep(trj) /fs : 100 |
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dumpstep(Vbias)/ps : 1.0 |
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Vbias prefactor(k) : 0.0230 |
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Vbias exponent(α) : 0.10 |
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*Meta-MD 4 finished* |
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*Meta-MD 6 finished* |
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*Meta-MD 11 finished* |
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*Meta-MD 12 finished* |
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*Meta-MD 13 finished* |
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*Meta-MD 8 finished* |
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*Meta-MD 10 finished* |
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*Meta-MD 9 finished* |
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----------------------- |
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Multilevel Optimization |
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----------------------- |
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------------------------- |
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1. crude pre-optimization |
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------------------------- |
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writing TMPCONF* Dirs from file "crest_rotamers_0.xyz" ... done. |
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Starting optimization of generated structures |
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686 jobs to do. |
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1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 |
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done. |
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Now appending opt.xyz file with new structures |
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running RMSDs... |
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done. |
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E lowest : -32.17988 |
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579 structures remain within 12.00 kcal/mol window |
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------------------------------------- |
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2. optimization with tight thresholds |
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------------------------------------- |
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writing TMPCONF* Dirs from file "crest_rotamers_1.xyz" ... done. |
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Starting optimization of generated structures |
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580 jobs to do. |
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1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 |
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done. |
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Now appending opt.xyz file with new structures |
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running RMSDs... |
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done. |
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E lowest : -32.18006 |
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114 structures remain within 6.00 kcal/mol window |
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======================================== |
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MTD Iteration 2 |
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======================================== |
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======================================== |
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| Meta-MD (MTD) Sampling | |
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======================================== |
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Starting Meta-MD 4 with the settings: |
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MD time /ps : 5.0 |
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dt /fs : 5.0 |
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dumpstep(trj) /fs : 100 |
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dumpstep(Vbias)/ps : 1.0 |
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Vbias prefactor(k) : 0.0690 |
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Vbias exponent(α) : 0.78 |
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Starting Meta-MD 3 with the settings: |
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MD time /ps : 5.0 |
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dt /fs : 5.0 |
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dumpstep(trj) /fs : 100 |
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dumpstep(Vbias)/ps : 1.0 |
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Vbias prefactor(k) : 0.0173 |
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Vbias exponent(α) : 1.30 |
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Starting Meta-MD 1 with the settings: |
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MD time /ps : 5.0 |
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dt /fs : 5.0 |
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dumpstep(trj) /fs : 100 |
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dumpstep(Vbias)/ps : 1.0 |
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Vbias prefactor(k) : 0.0690 |
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Vbias exponent(α) : 1.30 |
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Starting Meta-MD 5 with the settings: |
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MD time /ps : 5.0 |
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dt /fs : 5.0 |
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dumpstep(trj) /fs : 100 |
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dumpstep(Vbias)/ps : 1.0 |
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Vbias prefactor(k) : 0.0345 |
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Vbias exponent(α) : 0.78 |
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Starting Meta-MD 2 with the settings: |
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MD time /ps : 5.0 |
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dt /fs : 5.0 |
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dumpstep(trj) /fs : 100 |
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dumpstep(Vbias)/ps : 1.0 |
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Vbias prefactor(k) : 0.0345 |
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Vbias exponent(α) : 1.30 |
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Starting Meta-MD 6 with the settings: |
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MD time /ps : 5.0 |
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dt /fs : 5.0 |
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dumpstep(trj) /fs : 100 |
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dumpstep(Vbias)/ps : 1.0 |
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Vbias prefactor(k) : 0.0173 |
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Vbias exponent(α) : 0.78 |
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Starting Meta-MD 7 with the settings: |
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MD time /ps : 5.0 |
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dt /fs : 5.0 |
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dumpstep(trj) /fs : 100 |
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dumpstep(Vbias)/ps : 1.0 |
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Vbias prefactor(k) : 0.0690 |
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Vbias exponent(α) : 0.47 |
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Starting Meta-MD 12 with the settings: |
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MD time /ps : 5.0 |
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dt /fs : 5.0 |
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dumpstep(trj) /fs : 100 |
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dumpstep(Vbias)/ps : 1.0 |
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Vbias prefactor(k) : 0.0173 |
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Vbias exponent(α) : 0.28 |
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*Meta-MD 7 finished* |
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*Meta-MD 12 finished* |
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*Meta-MD 5 finished* |
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Starting Meta-MD 8 with the settings: |
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MD time /ps : 5.0 |
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dt /fs : 5.0 |
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dumpstep(trj) /fs : 100 |
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dumpstep(Vbias)/ps : 1.0 |
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*Meta-MD 3 finished* |
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*Meta-MD 1 finished* |
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Vbias prefactor(k) : 0.0345 |
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*Meta-MD 2 finished* |
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Vbias exponent(α) : 0.47 |
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Starting Meta-MD 11 with the settings: |
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MD time /ps : 5.0 |
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dt /fs : 5.0 |
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dumpstep(trj) /fs : 100 |
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dumpstep(Vbias)/ps : 1.0 |
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Vbias prefactor(k) : 0.0345 |
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Vbias exponent(α) : 0.28 |
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Starting Meta-MD 9 with the settings: |
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MD time /ps : 5.0 |
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dt /fs : 5.0 |
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dumpstep(trj) /fs : 100 |
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dumpstep(Vbias)/ps : 1.0 |
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Vbias prefactor(k) : 0.0173 |
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Vbias exponent(α) : 0.47 |
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Starting Meta-MD 10 with the settings: |
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MD time /ps : 5.0 |
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*Meta-MD 6 finished* |
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dt /fs : 5.0 |
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dumpstep(trj) /fs : 100 |
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dumpstep(Vbias)/ps : 1.0 |
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Vbias prefactor(k) : 0.0690 |
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*Meta-MD 4 finished* |
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Vbias exponent(α) : 0.28 |
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*Meta-MD 9 finished* |
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*Meta-MD 11 finished* |
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*Meta-MD 10 finished* |
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*Meta-MD 8 finished* |
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----------------------- |
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Multilevel Optimization |
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----------------------- |
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------------------------- |
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1. crude pre-optimization |
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------------------------- |
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writing TMPCONF* Dirs from file "crest_rotamers_0.xyz" ... done. |
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Starting optimization of generated structures |
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588 jobs to do. |
|
|
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 |
|
|
done. |
|
|
Now appending opt.xyz file with new structures |
|
|
running RMSDs... |
|
|
done. |
|
|
E lowest : -32.18000 |
|
|
342 structures remain within 12.00 kcal/mol window |
|
|
|
|
|
------------------------------------- |
|
|
2. optimization with tight thresholds |
|
|
------------------------------------- |
|
|
writing TMPCONF* Dirs from file "crest_rotamers_1.xyz" ... done. |
|
|
Starting optimization of generated structures |
|
|
343 jobs to do. |
|
|
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 |
|
|
done. |
|
|
Now appending opt.xyz file with new structures |
|
|
running RMSDs... |
|
|
done. |
|
|
E lowest : -32.18006 |
|
|
68 structures remain within 6.00 kcal/mol window |
|
|
|
|
|
======================================== |
|
|
MTD Iterations done |
|
|
======================================== |
|
|
Collecting ensmbles. |
|
|
running RMSDs... |
|
|
done. |
|
|
E lowest : -32.18006 |
|
|
170 structures remain within 6.00 kcal/mol window |
|
|
|
|
|
----------------------------------------------- |
|
|
Additional regular MDs on lowest 4 conformer(s) |
|
|
----------------------------------------------- |
|
|
Starting MD 2 with the settings: |
|
|
MD time /ps : 2.5 |
|
|
MD Temperature /K : 500.0 |
|
|
dt /fs : 5.0 |
|
|
dumpstep(trj) /fs : 100 |
|
|
Starting MD 1 with the settings: |
|
|
MD time /ps : 2.5 |
|
|
MD Temperature /K : 400.0 |
|
|
dt /fs : 5.0 |
|
|
dumpstep(trj) /fs : 100 |
|
|
Starting MD 3 with the settings: |
|
|
MD time /ps : 2.5 |
|
|
MD Temperature /K : 400.0 |
|
|
dt /fs : 5.0 |
|
|
dumpstep(trj) /fs : 100 |
|
|
Starting MD 8 with the settings: |
|
|
MD time /ps : 2.5 |
|
|
MD Temperature /K : 500.0 |
|
|
dt /fs : 5.0 |
|
|
dumpstep(trj) /fs : 100 |
|
|
Starting MD 4 with the settings: |
|
|
MD time /ps : 2.5 |
|
|
MD Temperature /K : 500.0 |
|
|
dt /fs : 5.0 |
|
|
dumpstep(trj) /fs : 100 |
|
|
Starting MD 5 with the settings: |
|
|
MD time /ps : 2.5 |
|
|
MD Temperature /K : 400.0 |
|
|
dt /fs : 5.0 |
|
|
dumpstep(trj) /fs : 100 |
|
|
Starting MD 6 with the settings: |
|
|
MD time /ps : 2.5 |
|
|
MD Temperature /K : 500.0 |
|
|
dt /fs : 5.0 |
|
|
dumpstep(trj) /fs : 100 |
|
|
Starting MD 7 with the settings: |
|
|
MD time /ps : 2.5 |
|
|
MD Temperature /K : 400.0 |
|
|
dt /fs : 5.0 |
|
|
dumpstep(trj) /fs : 100 |
|
|
*MD 1 finished* |
|
|
*MD 2 finished* |
|
|
*MD 4 finished* |
|
|
*MD 7 finished* |
|
|
*MD 6 finished* |
|
|
*MD 8 finished* |
|
|
*MD 3 finished* |
|
|
*MD 5 finished* |
|
|
Appending file crest_rotamers_1.xyz with new structures |
|
|
|
|
|
------------------------------------------- |
|
|
Ensemble optimization with tight thresholds |
|
|
------------------------------------------- |
|
|
writing TMPCONF* Dirs from file "crest_rotamers_1.xyz" ... done. |
|
|
Starting optimization of generated structures |
|
|
362 jobs to do. |
|
|
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 |
|
|
done. |
|
|
Now appending opt.xyz file with new structures |
|
|
running RMSDs... |
|
|
done. |
|
|
E lowest : -32.18006 |
|
|
176 structures remain within 6.00 kcal/mol window |
|
|
|
|
|
|
|
|
======================================== |
|
|
| Structure Crossing (GC) | |
|
|
======================================== |
|
|
============================= |
|
|
# threads = 8 |
|
|
============================= |
|
|
input file name : crest_rotamers_3.xyz |
|
|
number of atoms : 23 |
|
|
number of points on xyz files : 176 |
|
|
conformer energy window /kcal : 6.00 |
|
|
CN per atom difference cut-off : 0.3000 |
|
|
RMSD threshold : 0.2500 |
|
|
max. # of generated structures : 250 |
|
|
reading xyz file ... |
|
|
# in E window 176 |
|
|
generating pairs ... 15575 |
|
|
60.8 % done |
|
|
generated pairs : 15218 |
|
|
number of clash discarded : 182 |
|
|
average rmsd w.r.t input : 2.95474 |
|
|
sd of ensemble : 0.61186 |
|
|
number of new structures : 155 |
|
|
removed identical structures : 345 |
|
|
writing 155 TMPCONF* dirs ... |
|
|
-------------------------- |
|
|
GC: loose pre-optimization |
|
|
-------------------------- |
|
|
Starting optimization of generated structures |
|
|
155 jobs to do. |
|
|
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 |
|
|
done. |
|
|
Now appending opt.xyz file with new structures |
|
|
running RMSDs... |
|
|
done. |
|
|
E lowest : -32.18005 |
|
|
70 structures remain within 10.00 kcal/mol window |
|
|
-------------------------------------- |
|
|
GC: optimization with tight thresholds |
|
|
-------------------------------------- |
|
|
writing TMPCONF* Dirs from file "crest_rotamers_1.xyz" ... done. |
|
|
Starting optimization of generated structures |
|
|
70 jobs to do. |
|
|
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 |
|
|
done. |
|
|
Now appending opt.xyz file with new structures |
|
|
running RMSDs... |
|
|
done. |
|
|
E lowest : -32.18006 |
|
|
|
|
|
|
|
|
================================================ |
|
|
| Final Geometry Optimization | |
|
|
================================================ |
|
|
--------------------- |
|
|
Ensemble optimization |
|
|
--------------------- |
|
|
writing TMPCONF* Dirs from file "crest_rotamers_4.xyz" ... done. |
|
|
Starting optimization of generated structures |
|
|
184 jobs to do. |
|
|
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 |
|
|
done. |
|
|
Now appending opt.xyz file with new structures |
|
|
running RMSDs... |
|
|
done. |
|
|
E lowest : -32.18006 |
|
|
182 structures remain within 6.00 kcal/mol window |
|
|
|
|
|
------------------------------------- |
|
|
CREGEN - CONFORMER SYMMETRY ANALYSIS |
|
|
------------------------------------- |
|
|
============================= |
|
|
# threads = 8 |
|
|
============================= |
|
|
input file name : crest_rotamers_5.xyz |
|
|
output file name : crest_rotamers_6.xyz |
|
|
number of atoms : 23 |
|
|
number of points on xyz files : 184 |
|
|
RMSD threshold : 0.1250 |
|
|
Bconst threshold : 15.0000 |
|
|
population threshold : 0.0500 |
|
|
conformer energy window /kcal : 6.0000 |
|
|
# fragment in coord : 1 |
|
|
number of reliable points : 184 |
|
|
reference state Etot : -32.1800611637000 |
|
|
number of doubles removed by rot/RMSD : 2 |
|
|
total number unique points considered further : 182 |
|
|
Erel/kcal Etot weight/tot conformer set degen origin |
|
|
1 0.000 -32.18006 0.06606 0.99057 1 15 mtd1 |
|
|
2 0.000 -32.18006 0.06606 mtd5 |
|
|
3 0.000 -32.18006 0.06605 mtd2 |
|
|
4 0.000 -32.18006 0.06605 mtd2 |
|
|
5 0.000 -32.18006 0.06605 mtd1 |
|
|
6 0.000 -32.18006 0.06605 mtd3 |
|
|
7 0.000 -32.18006 0.06604 md1 |
|
|
8 0.000 -32.18006 0.06604 mtd5 |
|
|
9 0.000 -32.18006 0.06604 md1 |
|
|
10 0.000 -32.18006 0.06604 gc |
|
|
11 0.000 -32.18006 0.06603 mtd11 |
|
|
12 0.000 -32.18006 0.06603 md2 |
|
|
13 0.000 -32.18006 0.06603 mtd3 |
|
|
14 0.000 -32.18006 0.06602 mtd11 |
|
|
15 0.001 -32.18006 0.06599 md1 |
|
|
16 3.312 -32.17478 0.00025 0.00272 2 11 gc |
|
|
17 3.312 -32.17478 0.00025 md3 |
|
|
18 3.312 -32.17478 0.00025 mtd10 |
|
|
19 3.313 -32.17478 0.00025 mtd3 |
|
|
20 3.313 -32.17478 0.00025 mtd7 |
|
|
21 3.313 -32.17478 0.00025 gc |
|
|
22 3.313 -32.17478 0.00025 gc |
|
|
23 3.313 -32.17478 0.00025 gc |
|
|
24 3.313 -32.17478 0.00025 mtd11 |
|
|
25 3.313 -32.17478 0.00025 mtd1 |
|
|
26 3.313 -32.17478 0.00025 gc |
|
|
27 3.386 -32.17467 0.00022 0.00263 3 12 md6 |
|
|
28 3.386 -32.17467 0.00022 mtd1 |
|
|
29 3.386 -32.17467 0.00022 mtd1 |
|
|
30 3.386 -32.17467 0.00022 mtd9 |
|
|
31 3.386 -32.17467 0.00022 mtd1 |
|
|
32 3.386 -32.17467 0.00022 mtd7 |
|
|
33 3.386 -32.17467 0.00022 mtd9 |
|
|
34 3.386 -32.17467 0.00022 mtd6 |
|
|
35 3.386 -32.17467 0.00022 mtd5 |
|
|
36 3.386 -32.17467 0.00022 mtd9 |
|
|
37 3.387 -32.17466 0.00022 mtd3 |
|
|
38 3.387 -32.17466 0.00022 gc |
|
|
39 3.636 -32.17427 0.00014 0.00158 4 11 mtd10 |
|
|
40 3.636 -32.17427 0.00014 md7 |
|
|
41 3.636 -32.17427 0.00014 mtd11 |
|
|
42 3.636 -32.17427 0.00014 mtd4 |
|
|
43 3.636 -32.17427 0.00014 mtd9 |
|
|
44 3.636 -32.17427 0.00014 mtd10 |
|
|
45 3.636 -32.17427 0.00014 mtd7 |
|
|
46 3.636 -32.17427 0.00014 gc |
|
|
47 3.636 -32.17427 0.00014 mtd4 |
|
|
48 3.637 -32.17427 0.00014 mtd6 |
|
|
49 3.637 -32.17427 0.00014 mtd6 |
|
|
50 4.274 -32.17325 0.00005 0.00044 5 9 mtd8 |
|
|
51 4.274 -32.17325 0.00005 mtd3 |
|
|
52 4.274 -32.17325 0.00005 mtd3 |
|
|
53 4.274 -32.17325 0.00005 gc |
|
|
54 4.275 -32.17325 0.00005 mtd13 |
|
|
55 4.275 -32.17325 0.00005 mtd9 |
|
|
56 4.275 -32.17325 0.00005 mtd12 |
|
|
57 4.275 -32.17325 0.00005 mtd7 |
|
|
58 4.275 -32.17325 0.00005 gc |
|
|
59 4.438 -32.17299 0.00004 0.00019 6 5 mtd12 |
|
|
60 4.438 -32.17299 0.00004 mtd9 |
|
|
61 4.438 -32.17299 0.00004 mtd9 |
|
|
62 4.438 -32.17299 0.00004 mtd11 |
|
|
63 4.439 -32.17299 0.00004 mtd3 |
|
|
64 4.499 -32.17289 0.00003 0.00030 7 9 md6 |
|
|
65 4.499 -32.17289 0.00003 mtd12 |
|
|
66 4.499 -32.17289 0.00003 mtd9 |
|
|
67 4.499 -32.17289 0.00003 mtd1 |
|
|
68 4.499 -32.17289 0.00003 mtd1 |
|
|
69 4.499 -32.17289 0.00003 mtd6 |
|
|
70 4.499 -32.17289 0.00003 gc |
|
|
71 4.499 -32.17289 0.00003 mtd10 |
|
|
72 4.500 -32.17289 0.00003 mtd13 |
|
|
73 4.511 -32.17287 0.00003 0.00016 8 5 mtd12 |
|
|
74 4.511 -32.17287 0.00003 mtd10 |
|
|
75 4.511 -32.17287 0.00003 gc |
|
|
76 4.511 -32.17287 0.00003 mtd4 |
|
|
77 4.511 -32.17287 0.00003 mtd6 |
|
|
78 4.608 -32.17272 0.00003 0.00022 9 8 mtd4 |
|
|
79 4.609 -32.17272 0.00003 mtd10 |
|
|
80 4.609 -32.17272 0.00003 mtd3 |
|
|
81 4.609 -32.17272 0.00003 mtd3 |
|
|
82 4.609 -32.17272 0.00003 mtd3 |
|
|
83 4.609 -32.17272 0.00003 mtd12 |
|
|
84 4.609 -32.17272 0.00003 mtd8 |
|
|
85 4.610 -32.17271 0.00003 mtd10 |
|
|
86 4.625 -32.17269 0.00003 0.00016 10 6 mtd7 |
|
|
87 4.625 -32.17269 0.00003 md8 |
|
|
88 4.625 -32.17269 0.00003 mtd7 |
|
|
89 4.625 -32.17269 0.00003 mtd6 |
|
|
90 4.625 -32.17269 0.00003 mtd7 |
|
|
91 4.625 -32.17269 0.00003 mtd10 |
|
|
92 4.694 -32.17258 0.00002 0.00019 11 8 mtd12 |
|
|
93 4.694 -32.17258 0.00002 mtd10 |
|
|
94 4.694 -32.17258 0.00002 md8 |
|
|
95 4.694 -32.17258 0.00002 mtd11 |
|
|
96 4.694 -32.17258 0.00002 mtd3 |
|
|
97 4.694 -32.17258 0.00002 mtd4 |
|
|
98 4.695 -32.17258 0.00002 mtd12 |
|
|
99 4.695 -32.17258 0.00002 mtd8 |
|
|
100 4.709 -32.17256 0.00002 0.00007 12 3 mtd7 |
|
|
101 4.709 -32.17256 0.00002 mtd4 |
|
|
102 4.709 -32.17256 0.00002 mtd1 |
|
|
103 4.743 -32.17250 0.00002 0.00016 13 7 mtd7 |
|
|
104 4.743 -32.17250 0.00002 mtd11 |
|
|
105 4.743 -32.17250 0.00002 mtd3 |
|
|
106 4.743 -32.17250 0.00002 mtd14 |
|
|
107 4.743 -32.17250 0.00002 mtd12 |
|
|
108 4.743 -32.17250 0.00002 mtd1 |
|
|
109 4.743 -32.17250 0.00002 mtd12 |
|
|
110 4.766 -32.17247 0.00002 0.00004 14 2 mtd14 |
|
|
111 4.767 -32.17246 0.00002 mtd12 |
|
|
112 4.780 -32.17244 0.00002 0.00004 15 2 mtd3 |
|
|
113 4.782 -32.17244 0.00002 mtd8 |
|
|
114 4.832 -32.17236 0.00002 0.00013 16 7 md7 |
|
|
115 4.832 -32.17236 0.00002 mtd4 |
|
|
116 4.832 -32.17236 0.00002 mtd7 |
|
|
117 4.832 -32.17236 0.00002 gc |
|
|
118 4.832 -32.17236 0.00002 mtd6 |
|
|
119 4.832 -32.17236 0.00002 mtd4 |
|
|
120 4.832 -32.17236 0.00002 mtd4 |
|
|
121 5.055 -32.17200 0.00001 0.00007 17 5 mtd8 |
|
|
122 5.055 -32.17200 0.00001 mtd5 |
|
|
123 5.055 -32.17200 0.00001 mtd5 |
|
|
124 5.056 -32.17200 0.00001 mtd4 |
|
|
125 5.056 -32.17200 0.00001 mtd5 |
|
|
126 5.097 -32.17194 0.00001 0.00004 18 3 mtd3 |
|
|
127 5.098 -32.17194 0.00001 mtd5 |
|
|
128 5.098 -32.17194 0.00001 mtd9 |
|
|
129 5.106 -32.17192 0.00001 0.00008 19 7 mtd2 |
|
|
130 5.106 -32.17192 0.00001 mtd4 |
|
|
131 5.106 -32.17192 0.00001 mtd11 |
|
|
132 5.106 -32.17192 0.00001 mtd11 |
|
|
133 5.106 -32.17192 0.00001 mtd2 |
|
|
134 5.107 -32.17192 0.00001 mtd2 |
|
|
135 5.107 -32.17192 0.00001 mtd2 |
|
|
136 5.305 -32.17161 0.00001 0.00004 20 5 mtd11 |
|
|
137 5.306 -32.17161 0.00001 mtd8 |
|
|
138 5.306 -32.17161 0.00001 mtd11 |
|
|
139 5.306 -32.17161 0.00001 mtd4 |
|
|
140 5.306 -32.17161 0.00001 mtd11 |
|
|
141 5.314 -32.17159 0.00001 0.00003 21 3 mtd13 |
|
|
142 5.314 -32.17159 0.00001 mtd8 |
|
|
143 5.314 -32.17159 0.00001 mtd4 |
|
|
144 5.638 -32.17108 0.00000 0.00001 22 2 mtd7 |
|
|
145 5.638 -32.17108 0.00000 mtd10 |
|
|
146 5.680 -32.17101 0.00000 0.00001 23 3 mtd9 |
|
|
147 5.680 -32.17101 0.00000 mtd7 |
|
|
148 5.680 -32.17101 0.00000 mtd7 |
|
|
149 5.699 -32.17098 0.00000 0.00003 24 7 mtd7 |
|
|
150 5.699 -32.17098 0.00000 mtd7 |
|
|
151 5.699 -32.17098 0.00000 mtd10 |
|
|
152 5.699 -32.17098 0.00000 mtd9 |
|
|
153 5.699 -32.17098 0.00000 mtd12 |
|
|
154 5.699 -32.17098 0.00000 mtd3 |
|
|
155 5.700 -32.17098 0.00000 mtd10 |
|
|
156 5.744 -32.17091 0.00000 0.00001 25 2 mtd8 |
|
|
157 5.744 -32.17091 0.00000 mtd2 |
|
|
158 5.820 -32.17079 0.00000 0.00001 26 3 mtd7 |
|
|
159 5.821 -32.17079 0.00000 mtd5 |
|
|
160 5.821 -32.17079 0.00000 mtd1 |
|
|
161 5.896 -32.17067 0.00000 0.00000 27 1 mtd4 |
|
|
162 5.917 -32.17063 0.00000 0.00002 28 5 mtd7 |
|
|
163 5.917 -32.17063 0.00000 mtd11 |
|
|
164 5.917 -32.17063 0.00000 mtd5 |
|
|
165 5.917 -32.17063 0.00000 mtd5 |
|
|
166 5.917 -32.17063 0.00000 mtd9 |
|
|
167 5.943 -32.17059 0.00000 0.00001 29 5 md6 |
|
|
168 5.944 -32.17059 0.00000 mtd10 |
|
|
169 5.944 -32.17059 0.00000 mtd1 |
|
|
170 5.944 -32.17059 0.00000 mtd6 |
|
|
171 5.944 -32.17059 0.00000 mtd1 |
|
|
172 5.962 -32.17056 0.00000 0.00001 30 4 mtd10 |
|
|
173 5.962 -32.17056 0.00000 mtd7 |
|
|
174 5.962 -32.17056 0.00000 mtd9 |
|
|
175 5.962 -32.17056 0.00000 mtd8 |
|
|
176 5.997 -32.17050 0.00000 0.00001 31 3 mtd5 |
|
|
177 5.997 -32.17050 0.00000 mtd2 |
|
|
178 5.997 -32.17050 0.00000 mtd8 |
|
|
179 5.997 -32.17050 0.00000 0.00001 32 4 mtd10 |
|
|
180 5.997 -32.17050 0.00000 mtd2 |
|
|
181 5.998 -32.17050 0.00000 mtd5 |
|
|
182 5.998 -32.17050 0.00000 mtd2 |
|
|
T /K : 298.15 |
|
|
E lowest : -32.18006 |
|
|
ensemble average energy (kcal) : 0.036 |
|
|
ensemble entropy (J/mol K, cal/mol K) : 23.091 5.519 |
|
|
ensemble free energy (kcal/mol) : -1.645 |
|
|
population of lowest in % : 99.057 |
|
|
number of unique conformers for further calc 32 |
|
|
list of relative energies saved as "crest.energies" |
|
|
Normal termination. |
|
|
|
|
|
----------------- |
|
|
Wall Time Summary |
|
|
----------------- |
|
|
test MD wall time : 0h : 0m : 2s |
|
|
MTD wall time : 0h : 1m :55s |
|
|
multilevel OPT wall time : 0h : 4m :27s |
|
|
MD wall time : 0h : 0m :56s |
|
|
GC wall time : 0h : 0m :33s |
|
|
-------------------- |
|
|
Overall wall time : 0h : 8m :13s |
|
|
|
|
|
CREST terminated normally. |
|
|
|
|
|
|
