[CP2K-user] [CP2K:20195] Re: Vibrational Analysis
Muhammad Rafiq
rafiq789.ra at gmail.com
Wed May 8 01:06:12 UTC 2024
I need thermochemistry
On Tue, 7 May 2024, 10:14 pm Gustavo Cervi, <gustavo at iq.usp.br> wrote:
> I think you may follow this tutorial to calculate vibrational spectroscopy
> with molecular dynamics: https://brehm-research.de/spectroscopy.php
> it is not so simple as just a vibrational analysis of a static
> conformation, but it's possible.
> I hope it helps you.
>
>
> Em domingo, 5 de maio de 2024 às 07:23:06 UTC-3, Muhammad Rafiq escreveu:
>
>> so what should i do, which method i use
>>
>>
>> On Sunday, May 5, 2024 at 6:02:40 PM UTC+8 Marcella Iannuzzi wrote:
>>
>>> It is not possible to calculate this property with this method for your
>>> system with cp2k!
>>>
>>> On Sunday, May 5, 2024 at 11:54:24 AM UTC+2 rafiq... at gmail.com wrote:
>>>
>>>> (Please check my input file, when i remove the pbc then my system will
>>>> not treat as periodic) so what should i change in my input please consider
>>>> my input , thanks for your response
>>>>
>>>> &GLOBAL
>>>> PROJECT MoP100-44-pos-1
>>>> PRINT_LEVEL LOW
>>>> RUN_TYPE VIBRATIONAL_ANALYSIS
>>>> &END GLOBAL
>>>>
>>>> &FORCE_EVAL
>>>> METHOD Quickstep
>>>> &SUBSYS
>>>> &CELL
>>>> A 12.87500000 0.00000000 0.00000000
>>>> B 6.43800000 11.15094310 0.00000000
>>>> C 0.00000000 0.00000000 31.10900000
>>>> PERIODIC XYZ
>>>> &END CELL
>>>> &COORD
>>>> Mo 3.21900000 1.85900000 1.58700000
>>>> Mo 3.21900000 1.85900000 4.76100000
>>>> Mo 3.21900000 1.85900000 7.93500000
>>>> Mo 3.21900000 1.85900000 11.00400000
>>>> P 0.00000000 0.00000000 0.00000000
>>>> P 0.00000000 0.00000000 3.17400000
>>>> P 0.00000000 0.00000000 6.34800000
>>>> P 12.87500000 0.00000000 9.58600000
>>>> Mo 6.43800000 1.85900000 1.58700000
>>>> Mo 6.43800000 1.85900000 4.76100000
>>>> Mo 6.43800000 1.85900000 7.93500000
>>>> Mo 6.43800000 1.85900000 11.00400000
>>>> P 3.21900000 0.00000000 0.00000000
>>>> P 3.21900000 0.00000000 3.17400000
>>>> P 3.21900000 0.00000000 6.34800000
>>>> P 3.21900000 0.00000000 9.58600000
>>>> Mo 9.65600000 1.85900000 1.58700000
>>>> Mo 9.65600000 1.85900000 4.76100000
>>>> Mo 9.65600000 1.85900000 7.93500000
>>>> Mo 9.65600000 1.85900000 11.00400000
>>>> P 6.43800000 0.00000000 0.00000000
>>>> P 6.43800000 0.00000000 3.17400000
>>>> P 6.43800000 0.00000000 6.34800000
>>>> P 6.43800000 0.00000000 9.58600000
>>>> Mo 12.87500000 1.85900000 1.58700000
>>>> Mo 12.87500000 1.85900000 4.76100000
>>>> Mo 12.87500000 1.85900000 7.93500000
>>>> Mo 12.87500000 1.85900000 11.00400000
>>>> P 9.65600000 0.00000000 0.00000000
>>>> P 9.65600000 0.00000000 3.17400000
>>>> P 9.65600000 0.00000000 6.34800000
>>>> P 9.65600000 0.00000000 9.58600000
>>>> Mo 4.82800000 4.64600000 1.58700000
>>>> Mo 4.82800000 4.64600000 4.76100000
>>>> Mo 4.82800000 4.64600000 7.93500000
>>>> Mo 4.82800000 4.64600000 11.00400000
>>>> P 1.60900000 2.78800000 0.00000000
>>>> P 1.60900000 2.78800000 3.17400000
>>>> P 1.60900000 2.78800000 6.34800000
>>>> P 14.48500000 2.78800000 9.58600000
>>>> Mo 8.04700000 4.64600000 1.58700000
>>>> Mo 8.04700000 4.64600000 4.76100000
>>>> Mo 8.04700000 4.64600000 7.93500000
>>>> Mo 8.04700000 4.64600000 11.00400000
>>>> P 4.82800000 2.78800000 0.00000000
>>>> P 4.82800000 2.78800000 3.17400000
>>>> P 4.82800000 2.78800000 6.34800000
>>>> P 4.82800000 2.78800000 9.58600000
>>>> Mo 11.26600000 4.64600000 1.58700000
>>>> Mo 11.26600000 4.64600000 4.76100000
>>>> Mo 11.26600000 4.64600000 7.93500000
>>>> Mo 11.26600000 4.64600000 11.00400000
>>>> P 8.04700000 2.78800000 0.00000000
>>>> P 8.04700000 2.78800000 3.17400000
>>>> P 8.04700000 2.78800000 6.34800000
>>>> P 8.04700000 2.78800000 9.58600000
>>>> Mo 14.48500000 4.64600000 1.58700000
>>>> Mo 14.48500000 4.64600000 4.76100000
>>>> Mo 14.48500000 4.64600000 7.93500000
>>>> Mo 14.48500000 4.64600000 11.00400000
>>>> P 11.26600000 2.78800000 0.00000000
>>>> P 11.26600000 2.78800000 3.17400000
>>>> P 11.26600000 2.78800000 6.34800000
>>>> P 11.26600000 2.78800000 9.58600000
>>>> Mo 6.43800000 7.43400000 1.58700000
>>>> Mo 6.43800000 7.43400000 4.76100000
>>>> Mo 6.43800000 7.43400000 7.93500000
>>>> Mo 6.43800000 7.43400000 11.00400000
>>>> P 3.21900000 5.57600000 0.00000000
>>>> P 3.21900000 5.57600000 3.17400000
>>>> P 3.21900000 5.57600000 6.34800000
>>>> P 3.21900000 5.57600000 9.58600000
>>>> Mo 9.65600000 7.43400000 1.58700000
>>>> Mo 9.65600000 7.43400000 4.76100000
>>>> Mo 9.65600000 7.43400000 7.93500000
>>>> Mo 9.65600000 7.43400000 11.00400000
>>>> P 6.43800000 5.57600000 0.00000000
>>>> P 6.43800000 5.57600000 3.17400000
>>>> P 6.43800000 5.57600000 6.34800000
>>>> P 6.43800000 5.57600000 9.58600000
>>>> Mo 12.87500000 7.43400000 1.58700000
>>>> Mo 12.87500000 7.43400000 4.76100000
>>>> Mo 12.87500000 7.43400000 7.93500000
>>>> Mo 12.87500000 7.43400000 11.00400000
>>>> P 9.65600000 5.57600000 0.00000000
>>>> P 9.65600000 5.57600000 3.17400000
>>>> P 9.65600000 5.57600000 6.34800000
>>>> P 9.65600000 5.57600000 9.58600000
>>>> Mo 16.09400000 7.43400000 1.58700000
>>>> Mo 16.09400000 7.43400000 4.76100000
>>>> Mo 16.09400000 7.43400000 7.93500000
>>>> Mo 16.09400000 7.43400000 11.00400000
>>>> P 12.87500000 5.57600000 0.00000000
>>>> P 12.87500000 5.57600000 3.17400000
>>>> P 12.87500000 5.57600000 6.34800000
>>>> P 12.87500000 5.57600000 9.58600000
>>>> Mo 8.04700000 10.22200000 1.58700000
>>>> Mo 8.04700000 10.22200000 4.76100000
>>>> Mo 8.04700000 10.22200000 7.93500000
>>>> Mo 8.04700000 10.22200000 11.00400000
>>>> P 4.82800000 8.36300000 0.00000000
>>>> P 17.70300000 8.36300000 3.17400000
>>>> P 17.70300000 8.36300000 6.34800000
>>>> P 4.82800000 8.36300000 9.58600000
>>>> Mo 11.26600000 10.22200000 1.58700000
>>>> Mo 11.26600000 10.22200000 4.76100000
>>>> Mo 11.26600000 10.22200000 7.93500000
>>>> Mo 11.26600000 10.22200000 11.00400000
>>>> P 8.04700000 8.36300000 0.00000000
>>>> P 8.04700000 8.36300000 3.17400000
>>>> P 8.04700000 8.36300000 6.34800000
>>>> P 8.04700000 8.36300000 9.58600000
>>>> Mo 14.48500000 10.22200000 1.58700000
>>>> Mo 14.48500000 10.22200000 4.76100000
>>>> Mo 14.48500000 10.22200000 7.93500000
>>>> Mo 14.48500000 10.22200000 11.00400000
>>>> P 11.26600000 8.36300000 0.00000000
>>>> P 11.26600000 8.36300000 3.17400000
>>>> P 11.26600000 8.36300000 6.34800000
>>>> P 11.26600000 8.36300000 9.58600000
>>>> Mo 17.70300000 10.22200000 1.58700000
>>>> Mo 17.70300000 10.22200000 4.76100000
>>>> Mo 17.70300000 10.22200000 7.93500000
>>>> Mo 17.70300000 10.22200000 11.00400000
>>>> P 14.48500000 8.36300000 0.00000000
>>>> P 14.48500000 8.36300000 3.17400000
>>>> P 14.48500000 8.36300000 6.34800000
>>>> P 14.48500000 8.36300000 9.58600000
>>>> &END COORD
>>>> &KIND Mo
>>>> ELEMENT Mo
>>>> BASIS_SET DZVP-MOLOPT-SR-GTH-q14
>>>> POTENTIAL GTH-PBE
>>>> &END KIND
>>>> &KIND P
>>>> ELEMENT P
>>>> BASIS_SET DZVP-MOLOPT-SR-GTH-q5
>>>> POTENTIAL GTH-PBE
>>>> &END KIND
>>>> &END SUBSYS
>>>>
>>>> &DFT
>>>> BASIS_SET_FILE_NAME BASIS_MOLOPT
>>>> POTENTIAL_FILE_NAME POTENTIAL
>>>> # WFN_RESTART_FILE_NAME MoP100-44-pos-1-RESTART.kp
>>>> CHARGE 0
>>>> MULTIPLICITY 1
>>>> &KPOINTS
>>>> SCHEME MONKHORST-PACK 3 3 1
>>>> &END KPOINTS
>>>> &QS
>>>> EPS_DEFAULT 1.0E-12
>>>> # EXTRAPOLATION USE_PREV_P
>>>> &END QS
>>>> &POISSON
>>>> PERIODIC XYZ
>>>> PSOLVER PERIODIC
>>>> &END POISSON
>>>> &XC
>>>> &XC_FUNCTIONAL PBE
>>>> &END XC_FUNCTIONAL
>>>> &VDW_POTENTIAL
>>>> POTENTIAL_TYPE PAIR_POTENTIAL
>>>> &PAIR_POTENTIAL
>>>> PARAMETER_FILE_NAME dftd3.dat
>>>> TYPE DFTD3(BJ)
>>>> REFERENCE_FUNCTIONAL PBE
>>>> #CALCULATE_C9_TERM T
>>>> &END PAIR_POTENTIAL
>>>> &END VDW_POTENTIAL
>>>> &END XC
>>>> &MGRID
>>>> CUTOFF 500
>>>> REL_CUTOFF 65
>>>> &END MGRID
>>>> &SCF
>>>> MAX_SCF 300
>>>> EPS_SCF 1.0E-8
>>>> # SCF_GUESS RESTART
>>>> # IGNORE_CONVERGENCE_FAILURE
>>>> &DIAGONALIZATION
>>>> ALGORITHM STANDARD
>>>> &END DIAGONALIZATION
>>>> &MIXING
>>>> METHOD BROYDEN_MIXING
>>>> ALPHA 0.4
>>>> NBROYDEN 8
>>>> &END MIXING
>>>> &SMEAR
>>>> METHOD FERMI_DIRAC
>>>> ELECTRONIC_TEMPERATURE 300
>>>> &END SMEAR
>>>> ADDED_MOS 64
>>>> &PRINT
>>>> &RESTART
>>>> BACKUP_COPIES 0
>>>> &END RESTART
>>>> &END PRINT
>>>> &END SCF
>>>> &END DFT
>>>> &END FORCE_EVAL
>>>>
>>>> &MOTION
>>>> &CONSTRAINT
>>>> &FIXED_ATOMS
>>>> COMPONENTS_TO_FIX XYZ
>>>> LIST 1 2 3 5 6 7 9 10 11 13 14 15 17 18 19 21 22 23 25 26 27 29
>>>> 30 31 33 34 35 37 38 39 41 42 43 45 46 47 49 50 51 53 54 55 57 58 59 61 62
>>>> 63 65 66 67 69 70 71 73 74 75 77 78 79 81 82 83 85 86 87 89 90 91 93 94 95
>>>> 97 98 99 101 102 103 105 106 107 109 110 111 113 114 115 117 118 119 121
>>>> 122 123 125 126 127
>>>> &END FIXED_ATOMS
>>>> &END CONSTRAINT
>>>> &PRINT
>>>> &RESTART
>>>> BACKUP_COPIES 0
>>>> &END RESTART
>>>> &END PRINT
>>>> &END MOTION
>>>> &VIBRATIONAL_ANALYSIS
>>>> DX 0.1
>>>> NPROC_REP 60
>>>> TC_PRESSURE 101325
>>>> TC_TEMPERATURE 298.15
>>>> THERMOCHEMISTRY T
>>>> INTENSITIES T
>>>> FULLY_PERIODIC T
>>>> &PRINT
>>>> &MOLDEN_VIB
>>>> &END MOLDEN_VIB
>>>> &END PRINT
>>>> &END VIBRATIONAL_ANALYSIS
>>>>
>>>> On Sunday, May 5, 2024 at 5:18:00 PM UTC+8 Marcella Iannuzzi wrote:
>>>>
>>>>> Hi ....
>>>>>
>>>>> This property is calculated only for molecule in gas phase, and not
>>>>> when PBC are used
>>>>> Regards
>>>>> Marcella
>>>>>
>>>>> On Saturday, May 4, 2024 at 4:27:07 PM UTC+2 rafiq... at gmail.com wrote:
>>>>>
>>>>>> Like what should I write in input file for thermochemistry
>>>>>> calculation?
>>>>>>
>>>>>> On Sat, 4 May 2024, 9:32 pm Marcella Iannuzzi, <marci... at gmail.com>
>>>>>> wrote:
>>>>>>
>>>>>>> Hi...
>>>>>>>
>>>>>>>
>>>>>>> THERMOCHEMISTRY*: logical**= F*
>>>>>>> <https://manual.cp2k.org/trunk/CP2K_INPUT/VIBRATIONAL_ANALYSIS.html#CP2K_INPUT.VIBRATIONAL_ANALYSIS.THERMOCHEMISTRY>
>>>>>>>
>>>>>>> *Lone keyword:* T
>>>>>>>
>>>>>>> Calculation of the thermochemical data. *Valid for molecules in the
>>>>>>> gas phase.*
>>>>>>>
>>>>>>>
>>>>>>> Regards
>>>>>>>
>>>>>>> Marcella
>>>>>>> On Friday, May 3, 2024 at 2:23:20 PM UTC+2 rafiq... at gmail.com wrote:
>>>>>>>
>>>>>>>> &VIBRATIONAL_ANALYSIS
>>>>>>>> DX 0.1
>>>>>>>> NPROC_REP 48
>>>>>>>> TC_PRESSURE 101325
>>>>>>>> TC_TEMPERATURE 298.15
>>>>>>>> THERMOCHEMISTRY T
>>>>>>>> FULLY_PERIODIC T
>>>>>>>> &END VIBRATIONAL_ANALYSIS
>>>>>>>>
>>>>>>>> Why in output file no thermochemistry? See my output file.
>>>>>>>>
>>>>>>>> VIB| 142 143
>>>>>>>> 144
>>>>>>>> VIB|Frequency (cm^-1) 439.322414 439.460912
>>>>>>>> 445.868786
>>>>>>>> VIB|Red.Masses (a.u.) 34.271393 34.269852
>>>>>>>> 34.289785
>>>>>>>> VIB|Frc consts (a.u.) 0.003268 0.003272
>>>>>>>> 0.003469
>>>>>>>> ATOM EL X Y Z X Y Z X
>>>>>>>> Y Z
>>>>>>>> 3 Mo 0.01 -0.00 0.02 -0.00 0.00 0.03
>>>>>>>> -0.00 -0.00 -0.03
>>>>>>>> 4 Mo 0.02 -0.00 -0.03 -0.00 0.01 -0.07
>>>>>>>> 0.00 0.00 -0.05
>>>>>>>> 8 P -0.28 0.04 0.00 0.08 -0.17 0.00
>>>>>>>> 0.00 0.00 0.24
>>>>>>>> 11 Mo -0.01 -0.00 -0.00 0.00 -0.00 -0.03
>>>>>>>> -0.00 -0.00 -0.03
>>>>>>>> 12 Mo -0.02 -0.01 0.00 0.00 -0.01 0.07
>>>>>>>> 0.00 0.00 -0.05
>>>>>>>> 16 P 0.28 0.12 0.00 -0.08 0.17 -0.00
>>>>>>>> 0.00 0.00 0.24
>>>>>>>> 19 Mo 0.01 -0.00 0.02 -0.00 0.00 0.03
>>>>>>>> 0.00 -0.00 -0.03
>>>>>>>> 20 Mo 0.02 -0.00 -0.03 -0.00 0.01 -0.07
>>>>>>>> -0.00 0.00 -0.05
>>>>>>>> 24 P -0.28 0.04 0.00 0.08 -0.16 0.00
>>>>>>>> 0.00 -0.00 0.24
>>>>>>>> 27 Mo -0.01 -0.00 -0.00 0.00 -0.00 -0.03
>>>>>>>> 0.00 -0.00 -0.03
>>>>>>>> 28 Mo -0.02 -0.01 0.00 0.00 -0.01 0.07
>>>>>>>> -0.00 0.00 -0.05
>>>>>>>> 32 P 0.28 0.12 -0.00 -0.08 0.16 -0.01
>>>>>>>> -0.00 -0.00 0.24
>>>>>>>> 35 Mo -0.00 -0.00 -0.04 -0.01 0.00 0.01
>>>>>>>> 0.00 0.00 -0.03
>>>>>>>> 36 Mo -0.00 -0.00 0.08 -0.02 0.00 -0.02
>>>>>>>> -0.00 -0.00 -0.05
>>>>>>>> 40 P 0.07 0.08 -0.01 0.29 -0.04 0.00
>>>>>>>> 0.00 -0.00 0.24
>>>>>>>> 43 Mo 0.00 0.00 0.02 0.01 -0.00 -0.01
>>>>>>>> 0.00 0.00 -0.03
>>>>>>>> 44 Mo 0.00 0.01 -0.05 0.02 -0.00 0.02
>>>>>>>> -0.00 -0.00 -0.05
>>>>>>>> 48 P -0.07 -0.24 0.00 -0.29 0.04 0.00
>>>>>>>> -0.00 -0.00 0.24
>>>>>>>> 51 Mo -0.00 -0.00 -0.04 -0.01 0.00 0.01
>>>>>>>> 0.00 0.00 -0.03
>>>>>>>> 52 Mo -0.00 -0.00 0.08 -0.02 0.00 -0.02
>>>>>>>> 0.00 -0.00 -0.05
>>>>>>>> 56 P 0.07 0.08 -0.01 0.29 -0.04 0.00
>>>>>>>> 0.00 -0.00 0.25
>>>>>>>> 59 Mo 0.00 0.00 0.02 0.01 -0.00 -0.01
>>>>>>>> -0.00 0.00 -0.03
>>>>>>>> 60 Mo 0.00 0.01 -0.05 0.02 -0.00 0.02
>>>>>>>> 0.00 -0.00 -0.05
>>>>>>>> 64 P -0.07 -0.24 0.00 -0.29 0.04 -0.00
>>>>>>>> 0.00 0.00 0.24
>>>>>>>> 67 Mo 0.01 -0.00 0.02 -0.00 0.00 0.03
>>>>>>>> -0.00 -0.00 -0.03
>>>>>>>> 68 Mo 0.02 -0.00 -0.03 -0.00 0.01 -0.07
>>>>>>>> 0.00 -0.00 -0.05
>>>>>>>> 72 P -0.27 0.04 0.00 0.07 -0.17 0.00
>>>>>>>> 0.00 0.00 0.24
>>>>>>>> 75 Mo -0.01 -0.00 -0.00 0.00 -0.00 -0.03
>>>>>>>> 0.00 -0.00 -0.03
>>>>>>>> 76 Mo -0.02 -0.01 0.00 0.00 -0.01 0.07
>>>>>>>> -0.00 -0.00 -0.05
>>>>>>>> 80 P 0.27 0.12 0.00 -0.07 0.17 -0.00
>>>>>>>> 0.00 0.00 0.24
>>>>>>>> 83 Mo 0.01 -0.00 0.02 -0.00 0.00 0.03
>>>>>>>> -0.00 -0.00 -0.03
>>>>>>>> 84 Mo 0.02 -0.00 -0.03 -0.00 0.01 -0.07
>>>>>>>> -0.00 -0.00 -0.05
>>>>>>>> 88 P -0.27 0.04 0.00 0.07 -0.17 0.00
>>>>>>>> -0.00 0.00 0.24
>>>>>>>> 91 Mo -0.01 -0.00 -0.00 0.00 -0.00 -0.03
>>>>>>>> 0.00 0.00 -0.03
>>>>>>>> 92 Mo -0.02 -0.01 0.00 0.00 -0.01 0.07
>>>>>>>> 0.00 -0.00 -0.05
>>>>>>>> 96 P 0.27 0.12 -0.00 -0.07 0.17 -0.00
>>>>>>>> -0.00 0.00 0.24
>>>>>>>> 99 Mo -0.00 -0.00 -0.04 -0.01 0.00 0.01
>>>>>>>> -0.00 0.00 -0.03
>>>>>>>> 100 Mo -0.00 -0.00 0.08 -0.02 0.00 -0.02
>>>>>>>> -0.00 0.00 -0.05
>>>>>>>> 104 P 0.07 0.08 -0.01 0.29 -0.04 -0.00
>>>>>>>> -0.00 -0.00 0.24
>>>>>>>> 107 Mo 0.00 0.01 0.02 0.01 -0.00 -0.01
>>>>>>>> 0.00 0.00 -0.03
>>>>>>>> 108 Mo 0.00 0.01 -0.05 0.02 -0.00 0.02
>>>>>>>> -0.00 0.00 -0.05
>>>>>>>> 112 P -0.07 -0.24 0.00 -0.29 0.04 -0.00
>>>>>>>> -0.00 -0.00 0.24
>>>>>>>> 115 Mo -0.00 -0.00 -0.04 -0.01 0.00 0.01
>>>>>>>> -0.00 -0.00 -0.03
>>>>>>>> 116 Mo -0.00 -0.00 0.08 -0.02 0.00 -0.02
>>>>>>>> 0.00 0.00 -0.05
>>>>>>>> 120 P 0.07 0.08 -0.00 0.29 -0.05 0.00
>>>>>>>> 0.00 -0.00 0.24
>>>>>>>> 123 Mo 0.00 0.01 0.02 0.01 -0.00 -0.01
>>>>>>>> 0.00 0.00 -0.03
>>>>>>>> 124 Mo 0.00 0.01 -0.05 0.02 -0.00 0.02
>>>>>>>> -0.00 -0.00 -0.05
>>>>>>>> 128 P -0.07 -0.24 0.00 -0.29 0.05 -0.00
>>>>>>>> 0.00 -0.00 0.24
>>>>>>>>
>>>>>>>>
>>>>>>>>
>>>>>>>>
>>>>>>>> -------------------------------------------------------------------------------
>>>>>>>> -
>>>>>>>> -
>>>>>>>> - DBCSR STATISTICS
>>>>>>>> -
>>>>>>>> -
>>>>>>>> -
>>>>>>>>
>>>>>>>> -------------------------------------------------------------------------------
>>>>>>>> COUNTER TOTAL BLAS
>>>>>>>> SMM ACC
>>>>>>>> flops inhomo. stacks 0 0.0%
>>>>>>>> 0.0% 0.0%
>>>>>>>> flops total 0.000000E+00 0.0%
>>>>>>>> 0.0% 0.0%
>>>>>>>> flops max/rank 0.000000E+00 0.0%
>>>>>>>> 0.0% 0.0%
>>>>>>>> matmuls inhomo. stacks 0 0.0%
>>>>>>>> 0.0% 0.0%
>>>>>>>> matmuls total 0 0.0%
>>>>>>>> 0.0% 0.0%
>>>>>>>> number of processed stacks 0 0.0%
>>>>>>>> 0.0% 0.0%
>>>>>>>> average stack size 0.0
>>>>>>>> 0.0 0.0
>>>>>>>> marketing flops 0.000000E+00
>>>>>>>>
>>>>>>>> -------------------------------------------------------------------------------
>>>>>>>> -
>>>>>>>> -
>>>>>>>> - DBCSR MESSAGE PASSING PERFORMANCE
>>>>>>>> -
>>>>>>>> -
>>>>>>>> -
>>>>>>>>
>>>>>>>> -------------------------------------------------------------------------------
>>>>>>>> ROUTINE CALLS AVE VOLUME [Bytes]
>>>>>>>> MP_Bcast 1 12.
>>>>>>>> MP_Allreduce 1316782 8.
>>>>>>>> MP_Alltoall 12045666 733641.
>>>>>>>>
>>>>>>>> -------------------------------------------------------------------------------
>>>>>>>>
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