[CP2K-user] [CP2K:22392] Re: Error in BS calculations with HSE06 functional: required libint was not linked with CP2K
Megaa M
chriszwy0022 at gmail.com
Thu Aug 13 06:57:08 UTC 2026
Hi Frederick,
Thanks for pointing out. I've added the output and log files in the
attachment.
When I used the EPS_DEFAULT = 1.0E-11, the error message showed up with
`CPASSERT failed`. For more details, please refer to the document named
'EPS_DEFAULT_E-11_cp2k_out.txt'. Then I decreased the parameter to
EPS_DEFAULT = 1.0E-13, there was no error messages in the out file
('EPS_13_cp2k_out.txt'), but all cores failed within MKL as you mentioned
in the previous group chat. Could you please share some suggestions about
that?
Many thanks !
Cheers,
Weiyi
在2026年8月12日星期三 UTC+10 16:33:54<Stein, Dr. Frederick> 写道：
> Hi Weiyi,
> Do you also have a CP2K output file? Just throwing a `CPASSERT failed` is
> not a useful error message (we used it everywhere in the code) and
> according
> to the stack trace, all cores fail within MKL.
> Best,
> Frederick
>
> Am Tue, 11 Aug 2026 21:17:48 -0700 (PDT) schrieb Megaa M
> <chrisz... at gmail.com>:
> > Hi Frederick,
> >
> > I've switched to cp2k/2026.1 and run the input scripts. Unfortunately,
> it
> > still returned error like "CPASSERT failed". Then I tried to decrease
> > EPS_DEFAULT from 1.0E-11 to 1.0E-13 as suggested. It can run but
> terminate
> > at some point.
> >
> >For your reference, I've added the log files in the attachment. Please
> have
> > a look.
> >
> > Just wondering that do you have any advice on this?
> >
> > Cheers,
> > Weiyi
> >
> > 在2026年8月11日星期二 UTC+10 14:07:40<Megaa M> 写道：
> >
> >> Hi Frederick,
> >>
> >> Thank you for the advice. Will try on 2026 version then.
> >>
> >> Cheers,
> >> Weiyi
> >>
> >> 在2026年8月10日星期一 UTC+10 18:01:26<Frederick Stein> 写道：
> >>
> >>> Dear Megaa,
> >>> This bug is known and was fixed in version 2026.1. So I recommend you
> to
> >>> switch to version 2026.1 or 2026.2. If this is not possible, try a
> >>> different number of MPI ranks or a different value for EPS_DEFAULT
> (see
> >>>
> https://groups.google.com/g/cp2k/c/y_tap__2q4M/m/3LBtjlWdEQAJ?utm_medium=email&utm_source=footer
> >>> ).
> >>> Best,
> >>> Frederick
> >>>
> >>> Megaa M schrieb am Montag, 10. August 2026 um 05:48:32 UTC+2:
> >>>
> >>>> Hi Frederick
> >>>>
> >>>> Thank you for the advice.
> >>>> I tried to run the regtest as you suggested, it runs successfully. I
> >>>> checked my input scripts and I guess the error showed up was because
> I used
> >>>> different basis sets in the PBE and HSE06 input scipts.
> >>>>
> >>>> Then I changed the basis set used in the PBE calculation, make it
> aligns
> >>>> with the HSE06 script. However, at this time it gave me errors like
> >>>> "CPASSERT failed". I've uploaded the log files in the attachment.
> Please
> >>>> have a look.
> >>>>
> >>>> Just wondering that do you have any idea about this error?
> >>>>
> >>>> I reckon this happened was probably because I added the auxiliary
> basis
> >>>> set ADMM in the HSE06 basis set. So I deleted the ADMM basis set and
> then
> >>>> it returned some errors like "AUX_FIT basis set is not defined." I
> >>>> guess to do this calculation, the ADMM basis set is compulsory.
> >>>>
> >>>> Please let me know how you feel.
> >>>>
> >>>> Cheers,
> >>>> Weiyi
> >>>> 在2026年8月7日星期五 UTC+10 23:01:18<Frederick Stein> 写道：
> >>>>
> >>>>> Hi Weiyi,
> >>>>> Something seems off. Have you run both calculations with exactly the
> >>>>> same executable? Can you show both output files? This kind of
> behavior
> >>>>> (runs smoothly without restart file and fails with missing libraries
> with
> >>>>> the given error message with restart file) cannot happen because
> CP2K needs
> >>>>> to call Libint in both cases and both code required for this
> behavior paths
> >>>>> exclude each other for the same executable. It must have been two
> different
> >>>>> executables (conditional compilation).
> >>>>> I have just tried with a current development version to restart a HF
> >>>>> calculation (tests/QS/regtest-kp-hfx-ri-2/diamond_gapw_tc.inp) from
> the
> >>>>> corresponding PBE calculation and was successful. Can you try that?
> >>>>> Best,
> >>>>> Frederick
> >>>>>
> >>>>> Megaa M schrieb am Donnerstag, 6. August 2026 um 07:51:51 UTC+2:
> >>>>>
> >>>>>> Hi Frederick,
> >>>>>>
> >>>>>> It seems that the admin team has done the regression test during
> the
> >>>>>> installation of the package. They excuted:
> >>>>>> make ARCH=Linux-x86-64-gnu-nci VERSION=psmp test
> TESTOPTS+=\"--mpiranks
> >>>>>> 4 --ompthreads 1 --maxtasks 4 --timeout 900\" make
> >>>>>> ARCH=Linux-x86-64-gnu-nci VERSION=psmp test TESTOPTS+=\"--mpiranks
> 2
> >>>>>> --ompthreads 1 --maxtasks 4 --timeout 900\"
> >>>>>>
> >>>>>> Just wondering that do you have any advise for that?
> >>>>>>
> >>>>>> Many thanks !
> >>>>>>
> >>>>>> Cheers,
> >>>>>> Weiyi
> >>>>>>
> >>>>>> 在2026年8月5日星期三 UTC+10 19:22:49<Frederick Stein> 写道：
> >>>>>>
> >>>>>>> Dear Weiyi,
> >>>>>>> I am not quite sure. Officially, CP2K supported Libint version
> 2.6.0
> >>>>>>> at that time. It is also not clear why the calculation should fail
> with
> >>>>>>> restart file but not without because the libint wrapper should be
> called in
> >>>>>>> both cases. Have you or your admin team the regression test suite
> after
> >>>>>>> compilation?
> >>>>>>> Best,
> >>>>>>> Frederick
> >>>>>>>
> >>>>>>> Megaa M schrieb am Mittwoch, 5. August 2026 um 09:21:06 UTC+2:
> >>>>>>>
> >>>>>>>> Dear Community,
> >>>>>>>>
> >>>>>>>> I'm trying to calculate the band structure of a cubic bulk
> material
> >>>>>>>> using the HSE06 hybrid functional with CP2K 2025.2.
> >>>>>>>>
> >>>>>>>> With relaxed structure, I first performed a PBE energy
> calculation
> >>>>>>>> with k-point sampling and obtained a wavefunction file named
> ENERGY-PBE.kp.
> >>>>>>>> I then attempted to use this file as the initial wavefunction
> guess for the
> >>>>>>>> HSE06 calculation.
> >>>>>>>>
> >>>>>>>> However, when the HSE06 calculation reads the ENERGY-PBE.kp file
> and
> >>>>>>>> tries to run, CP2K terminates with the following error:
> >>>>>>>>
> >>>>>>>> "This CP2K executable has not been linked against the required
> >>>>>>>> library libint."
> >>>>>>>>
> >>>>>>>> The complete output is attached as cp2k_out.txt.
> >>>>>>>>
> >>>>>>>> Interestingly, when I run the same HSE06 calculation without
> reading
> >>>>>>>> the PBE wavefunction file, the calculation starts successfully.
> However,
> >>>>>>>> convergence is much slower and the calculation requires
> substantially more
> >>>>>>>> computational time.
> >>>>>>>>
> >>>>>>>> I contacted the staff responsible for the HPC system, but they
> were
> >>>>>>>> unable to determine the cause of the error. They provided details
> of the
> >>>>>>>> installed CP2K and Libint configurations, which are attached as
> >>>>>>>> "cp2k_2025.2_libint.txt". Based on the available information, it
> seems that
> >>>>>>>> the hfx related libint appears to absent (Tho the HSE06
> calculation without
> >>>>>>>> reading PBE.kp file can still run).
> >>>>>>>>
> >>>>>>>> Can you please advise whether this problem may be related to the
> >>>>>>>> CP2K compilation, the compatibility of the PBE wavefunction file
> with the
> >>>>>>>> HSE06 calculation, or a particular input setting? Is there
> anything wrong
> >>>>>>>> during the installation? Did they miss some files that were
> supposed to be
> >>>>>>>> downloaded? If yes, is there any way for them to get the files?
> >>>>>>>>
> >>>>>>>> Much appreciate for any guidance on this.
> >>>>>>>>
> >>>>>>>> Kind regards,
> >>>>>>>> Weiyi
> >>>>>>>>
> >>>>>>>
> > --
> > You received this message because you are subscribed to the Google
> Groups
> >"cp2k" group.
> > To unsubscribe from this group and stop receiving emails from it, send
> an
> >email to cp2k+uns... at googlegroups.com.
> > To view this discussion visit
> >
> https://groups.google.com/d/msgid/cp2k/df8b39a6-df13-4bbe-b836-48edf68df54en%40googlegroups.com
> .
>
> Dr. Frederick Stein
> Scientific Computing Core
> CASUS - Center for Advanced Systems Understanding, Görlitz
> Helmholtz-Zentrum Dresden-Rossendorf e.V. (HZDR)
>
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DBCSR| CPU Multiplication driver BLAS (U)
DBCSR| Multrec recursion limit 512 (U)
DBCSR| Multiplication stack size 1000 (D)
DBCSR| Maximum elements for images UNLIMITED (U)
DBCSR| Multiplicative factor virtual images 1 (U)
DBCSR| Use multiplication densification T (D)
DBCSR| Multiplication size stacks 3 (U)
DBCSR| Use memory pool for CPU allocation F (U)
DBCSR| Number of 3D layers SINGLE (U)
DBCSR| Use MPI memory allocation F (U)
DBCSR| Use RMA algorithm F (U)
DBCSR| Use Communication thread T (U)
DBCSR| Communication thread load 87 (D)
DBCSR| MPI: My process id 0
DBCSR| MPI: Number of processes 240
DBCSR| OMP: Current number of threads 1
DBCSR| OMP: Max number of threads 1
DBCSR| Split modifier for TAS multiplication algorithm 1.0E+00 (U)
**** **** ****** ** PROGRAM STARTED AT 2026-08-12 14:04:28.286
***** ** *** *** ** PROGRAM STARTED ON gadi-cpu-clx-1117.gadi.nci.org
** **** ****** PROGRAM STARTED BY wz3780
***** ** ** ** ** PROGRAM PROCESS ID 460401
**** ** ******* ** PROGRAM STARTED IN /scratch/rs84/wz3780/Bi2CuO4/STEP3_EN
ERcal_HSE06
CP2K| version string: CP2K version 2026.1
CP2K| source code revision number: eab215182
CP2K| cp2kflags: omp libint fftw3 libxc elpa parallel scalapack mpi_f08 deepmd
CP2K| plumed2 mkl
CP2K| is freely available from https://www.cp2k.org/
CP2K| Program compiled at 2026-07-20 17:00:15
CP2K| Program compiled on gadi-cpu-clx-0648.gadi.nci.org.au
CP2K| Program compiled for x86_64
CP2K| Data directory path /apps/cp2k/2026.1/share/cp2k/data
CP2K| Input file name ENERcal.inp
GLOBAL| Force Environment number 1
GLOBAL| Basis set file name BASIS_MOLOPT_UZH
GLOBAL| Potential file name POTENTIAL
GLOBAL| MM Potential file name MM_POTENTIAL
GLOBAL| Coordinate file name __STD_INPUT__
GLOBAL| Method name CP2K
GLOBAL| Project name BANDcal
GLOBAL| Run type ENERGY
GLOBAL| FFT library FFTW3
GLOBAL| Diagonalization library ELPA
GLOBAL| Cholesky decomposition library ScaLAPACK
GLOBAL| DGEMM library BLAS
GLOBAL| Minimum number of eigenvectors for ELPA usage 16
GLOBAL| Orthonormality check for eigenvectors DISABLED
GLOBAL| Matrix multiplication library ScaLAPACK
GLOBAL| All-to-all communication in single precision F
GLOBAL| FFTs using library dependent lengths F
GLOBAL| Grid backend AUTO
GLOBAL| Global print level LOW
GLOBAL| MPI I/O enabled T
GLOBAL| Total number of message passing processes 240
GLOBAL| Number of distributed systems (nodes) 5
GLOBAL| Number of threads for this process 1
GLOBAL| This output is from process 0
GLOBAL| OpenMP stack size per thread (OMP_STACKSIZE) default
GLOBAL| CPU model name Intel(R) Xeon(R) Platinum 8274 CPU @ 3.20GHz
GLOBAL| CPUID 1003
MEMORY| system memory details [Kb]
MEMORY| rank 0 min max average
MEMORY| MemTotal 197718540 197718540 197718656 197718615
MEMORY| MemFree 159110784 81729876 159110784 132429505
MEMORY| Buffers 4 4 172 37
MEMORY| Cached 9446904 9446900 78367144 33259719
MEMORY| Slab 3842872 3842872 12240636 6690375
MEMORY| SReclaimable 533836 271152 585136 494014
MEMORY| MemLikelyFree 169091528 160682160 169091528 166183277
GENERATE| Preliminary Number of Bonds generated: 0
GENERATE| Achieved consistency in connectivity generation.
*** WARNING in cryssym.F:180 :: Symmetry library SPGLIB not available ***
*******************************************************************************
*******************************************************************************
** **
** ##### ## ## **
** ## ## ## ## ## **
** ## ## ## ###### **
** ## ## ## ## ## ##### ## ## #### ## ##### ##### **
** ## ## ## ## ## ## ## ## ## ## ## ## ## ## **
** ## ## ## ## ## ## ## #### ### ## ###### ###### **
** ## ### ## ## ## ## ## ## ## ## ## ## **
** ####### ##### ## ##### ## ## #### ## ##### ## **
** ## ## **
** **
** ... make the atoms dance **
** **
** Copyright (C) by CP2K developers group (2000-2026) **
** J. Chem. Phys. 152, 194103 (2020) **
** **
*******************************************************************************
TOTAL NUMBERS AND MAXIMUM NUMBERS
Total number of - Atomic kinds: 3
- Atoms: 28
- Shell sets: 28
- Shells: 208
- Primitive Cartesian functions: 144
- Cartesian basis functions: 592
- Spherical basis functions: 544
Maximum angular momentum of- Orbital basis functions: 3
- Local part of the GTH pseudopotential: 2
- Non-local part of the GTH pseudopotential: 4
AUX_FIT ADMM-Basis:
Total number of - Shell sets: 144
- Shells: 144
- Primitive Cartesian functions: 204
- Cartesian basis functions: 444
- Spherical basis functions: 400
Maximum angular momentum 3
SCF PARAMETERS Density guess: RESTART
--------------------------------------------------------
max_scf: 128
max_scf_history: 0
max_diis: 4
--------------------------------------------------------
eps_scf: 5.00E-06
eps_scf_history: 0.00E+00
eps_diis: 1.00E-01
eps_eigval: 1.00E-05
--------------------------------------------------------
level_shift [a.u.]: 0.000000
added MOs 454 0
--------------------------------------------------------
Mixing method: BROYDEN_MIXING
charge density mixing in g-space
--------------------------------------------------------
Smear method: FERMI_DIRAC
Electronic temperature [K]: 300.0
Electronic temperature [a.u.]: 9.50E-04
Accuracy threshold: 1.00E-10
--------------------------------------------------------
No outer SCF
Extrapolation method: initial_guess
Number of electrons: 180
Number of occupied orbitals: 90
Number of molecular orbitals: 544
Number of orbital functions: 544
Number of independent orbital functions: 544
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
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DBCSR| CPU Multiplication driver BLAS (U)
DBCSR| Multrec recursion limit 512 (U)
DBCSR| Multiplication stack size 1000 (D)
DBCSR| Maximum elements for images UNLIMITED (U)
DBCSR| Multiplicative factor virtual images 1 (U)
DBCSR| Use multiplication densification T (D)
DBCSR| Multiplication size stacks 3 (U)
DBCSR| Use memory pool for CPU allocation F (U)
DBCSR| Number of 3D layers SINGLE (U)
DBCSR| Use MPI memory allocation F (U)
DBCSR| Use RMA algorithm F (U)
DBCSR| Use Communication thread T (U)
DBCSR| Communication thread load 87 (D)
DBCSR| MPI: My process id 0
DBCSR| MPI: Number of processes 240
DBCSR| OMP: Current number of threads 1
DBCSR| OMP: Max number of threads 1
DBCSR| Split modifier for TAS multiplication algorithm 1.0E+00 (U)
**** **** ****** ** PROGRAM STARTED AT 2026-08-13 16:31:04.945
***** ** *** *** ** PROGRAM STARTED ON gadi-cpu-clx-2197.gadi.nci.org
** **** ****** PROGRAM STARTED BY wz3780
***** ** ** ** ** PROGRAM PROCESS ID 1111655
**** ** ******* ** PROGRAM STARTED IN /scratch/rs84/wz3780/Bi2CuO4/STEP3_EN
ERcal_HSE06
CP2K| version string: CP2K version 2026.1
CP2K| source code revision number: eab215182
CP2K| cp2kflags: omp libint fftw3 libxc elpa parallel scalapack mpi_f08 deepmd
CP2K| plumed2 mkl
CP2K| is freely available from https://www.cp2k.org/
CP2K| Program compiled at 2026-07-20 17:00:15
CP2K| Program compiled on gadi-cpu-clx-0648.gadi.nci.org.au
CP2K| Program compiled for x86_64
CP2K| Data directory path /apps/cp2k/2026.1/share/cp2k/data
CP2K| Input file name ENERcal.inp
GLOBAL| Force Environment number 1
GLOBAL| Basis set file name BASIS_MOLOPT_UZH
GLOBAL| Potential file name POTENTIAL
GLOBAL| MM Potential file name MM_POTENTIAL
GLOBAL| Coordinate file name __STD_INPUT__
GLOBAL| Method name CP2K
GLOBAL| Project name BANDcal
GLOBAL| Run type ENERGY
GLOBAL| FFT library FFTW3
GLOBAL| Diagonalization library ELPA
GLOBAL| Cholesky decomposition library ScaLAPACK
GLOBAL| DGEMM library BLAS
GLOBAL| Minimum number of eigenvectors for ELPA usage 16
GLOBAL| Orthonormality check for eigenvectors DISABLED
GLOBAL| Matrix multiplication library ScaLAPACK
GLOBAL| All-to-all communication in single precision F
GLOBAL| FFTs using library dependent lengths F
GLOBAL| Grid backend AUTO
GLOBAL| Global print level LOW
GLOBAL| MPI I/O enabled T
GLOBAL| Total number of message passing processes 240
GLOBAL| Number of distributed systems (nodes) 5
GLOBAL| Number of threads for this process 1
GLOBAL| This output is from process 0
GLOBAL| OpenMP stack size per thread (OMP_STACKSIZE) default
GLOBAL| CPU model name Intel(R) Xeon(R) Platinum 8274 CPU @ 3.20GHz
GLOBAL| CPUID 1003
MEMORY| system memory details [Kb]
MEMORY| rank 0 min max average
MEMORY| MemTotal 197718640 197718544 197718660 197718627
MEMORY| MemFree 141835424 135464096 164990012 150443827
MEMORY| Buffers 4 4 172 71
MEMORY| Cached 24347616 4251268 29865796 16977594
MEMORY| Slab 5860740 2716720 6566956 4632604
MEMORY| SReclaimable 495480 255332 516336 413184
MEMORY| MemLikelyFree 166678524 165772432 169855860 167834677
GENERATE| Preliminary Number of Bonds generated: 0
GENERATE| Achieved consistency in connectivity generation.
*** WARNING in cryssym.F:180 :: Symmetry library SPGLIB not available ***
*******************************************************************************
*******************************************************************************
** **
** ##### ## ## **
** ## ## ## ## ## **
** ## ## ## ###### **
** ## ## ## ## ## ##### ## ## #### ## ##### ##### **
** ## ## ## ## ## ## ## ## ## ## ## ## ## ## **
** ## ## ## ## ## ## ## #### ### ## ###### ###### **
** ## ### ## ## ## ## ## ## ## ## ## ## **
** ####### ##### ## ##### ## ## #### ## ##### ## **
** ## ## **
** **
** ... make the atoms dance **
** **
** Copyright (C) by CP2K developers group (2000-2026) **
** J. Chem. Phys. 152, 194103 (2020) **
** **
*******************************************************************************
TOTAL NUMBERS AND MAXIMUM NUMBERS
Total number of - Atomic kinds: 3
- Atoms: 28
- Shell sets: 28
- Shells: 208
- Primitive Cartesian functions: 144
- Cartesian basis functions: 592
- Spherical basis functions: 544
Maximum angular momentum of- Orbital basis functions: 3
- Local part of the GTH pseudopotential: 2
- Non-local part of the GTH pseudopotential: 4
AUX_FIT ADMM-Basis:
Total number of - Shell sets: 144
- Shells: 144
- Primitive Cartesian functions: 204
- Cartesian basis functions: 444
- Spherical basis functions: 400
Maximum angular momentum 3
SCF PARAMETERS Density guess: RESTART
--------------------------------------------------------
max_scf: 128
max_scf_history: 0
max_diis: 4
--------------------------------------------------------
eps_scf: 5.00E-06
eps_scf_history: 0.00E+00
eps_diis: 1.00E-01
eps_eigval: 1.00E-05
--------------------------------------------------------
level_shift [a.u.]: 0.000000
added MOs 454 0
--------------------------------------------------------
Mixing method: BROYDEN_MIXING
charge density mixing in g-space
--------------------------------------------------------
Smear method: FERMI_DIRAC
Electronic temperature [K]: 300.0
Electronic temperature [a.u.]: 9.50E-04
Accuracy threshold: 1.00E-10
--------------------------------------------------------
No outer SCF
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ CPASSERT failed *
* | *
* O/| *
* /| | *
* / \ mpiwrap/message_passing.F:18273 *
*******************************************************************************
===== Routine Calling Stack =====
8 mp_irecv_dm3
7 transfer_rs2pw_300
6 transfer_rs2pw
5 calculate_rho_core
4 qs_env_update_s_mstruct
3 qs_energies_init_hamiltonians
2 qs_energies
1 CP2K
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ CPASSERT failed *
* | *
* O/| *
* /| | *
* / \ mpiwrap/message_passing.F:18273 *
*******************************************************************************
===== Routine Calling Stack =====
8 mp_irecv_dm3
7 transfer_rs2pw_300
6 transfer_rs2pw
5 calculate_rho_core
4 qs_env_update_s_mstruct
3 qs_energies_init_hamiltonians
2 qs_energies
1 CP2K
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ CPASSERT failed *
* | *
* O/| *
* /| | *
* / \ mpiwrap/message_passing.F:18273 *
*******************************************************************************
===== Routine Calling Stack =====
8 mp_irecv_dm3
7 transfer_rs2pw_300
6 transfer_rs2pw
5 calculate_rho_core
4 qs_env_update_s_mstruct
3 qs_energies_init_hamiltonians
2 qs_energies
1 CP2K
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ CPASSERT failed *
* | *
*
*******************************************************************************
* ___ *
* / \ *
* O/| *
* /| | *
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ CPASSERT failed *
* | * / \ mpiwrap/message_passing.F:18273 *
*******************************************************************************
[ABORT] *
* \___/ CPASSERT failed *
* | *
* O/| *
* /| | *
* / \ mpiwrap/message_passing.F:18273 *
*******************************************************************************
===== Routine Calling Stack =====
*
* O/| *
* /| | *
* / \ mpiwrap/message_passing.F:18273 *
*******************************************************************************
===== Routine Calling Stack =====
8 mp_irecv_dm3
7 transfer_rs2pw_300
6 transfer_rs2pw
5 calculate_rho_core
4 qs_env_update_s_mstruct
3 qs_energies_init_hamiltonians
2 qs_energies
1 CP2K
===== Routine Calling Stack =====
8 mp_irecv_dm3
7 transfer_rs2pw_300
6 transfer_rs2pw
5 calculate_rho_core
4 qs_env_update_s_mstruct
3 qs_energies_init_hamiltonians
2 qs_energies
1 CP2K
8 mp_irecv_dm3
7 transfer_rs2pw_300
6 transfer_rs2pw
5 calculate_rho_core
4 qs_env_update_s_mstruct
3 qs_energies_init_hamiltonians
2 qs_energies
1 CP2K
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ CPASSERT failed *
* | *
* O/| *
* /| | *
* / \ mpiwrap/message_passing.F:18273 *
*******************************************************************************
===== Routine Calling Stack =====
8 mp_irecv_dm3
7 transfer_rs2pw_300
6 transfer_rs2pw
5 calculate_rho_core
4 qs_env_update_s_mstruct
3 qs_energies_init_hamiltonians
2 qs_energies
1 CP2K
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ CPASSERT failed *
* | *
* O/| *
* /| | *
* / \ mpiwrap/message_passing.F:18273 *
*******************************************************************************
===== Routine Calling Stack =====
8 mp_irecv_dm3
7 transfer_rs2pw_300
6 transfer_rs2pw
5 calculate_rho_core
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ CPASSERT failed *
* | *
* O/| *
* /| | *
* / \ 4 qs_env_update_s_mstruct
3 qs_energies_init_hamiltonians
2 qs_energies
1 CP2K
mpiwrap/message_passing.F:18273 *
*******************************************************************************
===== Routine Calling Stack =====
8 mp_irecv_dm3
7 transfer_rs2pw_300
6 transfer_rs2pw
5 calculate_rho_core
4 qs_env_update_s_mstruct
3 qs_energies_init_hamiltonians
2 qs_energies
1 CP2K
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ CPASSERT failed *
* | *
* O/| *
* /| | *
* / \ mpiwrap/message_passing.F:18273 *
*******************************************************************************
===== Routine Calling Stack =====
8 mp_irecv_dm3
7 transfer_rs2pw_300
6 transfer_rs2pw
5 calculate_rho_core
4 qs_env_update_s_mstruct
3 qs_energies_init_hamiltonians
2 qs_energies
1 CP2K
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ CPASSERT failed *
* | *
* O/| *
* /| | *
* / \ mpiwrap/message_passing.F:18273 *
*******************************************************************************
===== Routine Calling Stack =====
8 mp_irecv_dm3
7 transfer_rs2pw_300
6 transfer_rs2pw
5 calculate_rho_core
4 qs_env_update_s_mstruct
3 qs_energies_init_hamiltonians
2 qs_energies
1 CP2K
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ CPASSERT failed *
* | *
* O/| *
* /| | *
* / \ mpiwrap/message_passing.F:18273 *
*******************************************************************************
===== Routine Calling Stack =====
8 mp_irecv_dm3
7 transfer_rs2pw_300
6 transfer_rs2pw
5 calculate_rho_core
4 qs_env_update_s_mstruct
3 qs_energies_init_hamiltonians
2 qs_energies
1 CP2K
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ CPASSERT failed *
* | *
* O/| *
* /| | *
* / \ mpiwrap/message_passing.F:18273 *
*******************************************************************************
===== Routine Calling Stack =====
8 mp_irecv_dm3
7 transfer_rs2pw_300
6 transfer_rs2pw
5 calculate_rho_core
4 qs_env_update_s_mstruct
3 qs_energies_init_hamiltonians
2 qs_energies
1 CP2K
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ CPASSERT failed *
* | *
* O/| *
* /| | *
* / \ mpiwrap/message_passing.F:18273 *
*******************************************************************************
===== Routine Calling Stack =====
8 mp_irecv_dm3
7 transfer_rs2pw_300
6 transfer_rs2pw
5 calculate_rho_core
4 qs_env_update_s_mstruct
3 qs_energies_init_hamiltonians
2 qs_energies
1 CP2K
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ CPASSERT failed *
* | *
* O/| *
* /| | *
* / \ mpiwrap/message_passing.F:18273 *
*******************************************************************************
===== Routine Calling Stack =====
8 mp_irecv_dm3
7 transfer_rs2pw_300
6 transfer_rs2pw
5 calculate_rho_core
4 qs_env_update_s_mstruct
3 qs_energies_init_hamiltonians
2 qs_energies
1 CP2K
*******************************************************************************
* ___
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ CPASSERT failed *
* | *
* O/| *
* /| | *
* / \ mpiwrap/message_passing.F:18273 *
*******************************************************************************
===== Routine Calling Stack =====
8 mp_irecv_dm3
7 transfer_rs2pw_300
6 transfer_rs2pw
*
* / \ *
5 calculate_rho_core
4 qs_env_update_s_mstruct
3 qs_energies_init_hamiltonians
2 qs_energies
1 CP2K
* [ABORT] *
* \___/ CPASSERT failed
*******************************************************************************
* ___ *
* / \ *
* | *
* O/| *
* /| | *
* [ABORT] *
* \___/ CPASSERT failed *
* | *
* O/| *
* /| | *
* / \ mpiwrap/message_passing.F:18273 *
*******************************************************************************
*
* / \ mpiwrap/message_passing.F:18273 *
===== Routine Calling Stack =====
8 mp_irecv_dm3
7 transfer_rs2pw_300
6 transfer_rs2pw
5 calculate_rho_core
4 qs_env_update_s_mstruct
3 qs_energies_init_hamiltonians
2 qs_energies
1 CP2K
*******************************************************************************
*******************************************************************************
* ___ *
* / \
===== Routine Calling Stack =====
8 mp_irecv_dm3
7 transfer_rs2pw_300
6 transfer_rs2pw
5 calculate_rho_core
4 qs_env_update_s_mstruct
*
* [ABORT] *
* \___/ CPASSERT failed *
* | *
* O/| *
* /| | *
* / \ 3 qs_energies_init_hamiltonians
2 qs_energies
1 CP2K
mpiwrap/message_passing.F:18273 *
*******************************************************************************
===== Routine Calling Stack =====
8 mp_irecv_dm3
7 transfer_rs2pw_300
6 transfer_rs2pw
5 calculate_rho_core
4 qs_env_update_s_mstruct
3 qs_energies_init_hamiltonians
2 qs_energies
1 CP2K
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ CPASSERT failed *
* | *
* O/| *
* /| | *
* / \ mpiwrap/message_passing.F:18273 *
*******************************************************************************
===== Routine Calling Stack =====
8 mp_irecv_dm3
7 transfer_rs2pw_300
6 transfer_rs2pw
5 calculate_rho_core
4 qs_env_update_s_mstruct
3 qs_energies_init_hamiltonians
2 qs_energies
1 CP2K
*******************************************************************************
* ___ *
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ * / \ *
* [ABORT] *
* \___/ CPASSERT failed *
* | *
* O/| *
* /| | *
* CPASSERT failed *
* | *
* O/| *
* /| | *
* / \ mpiwrap/message_passing.F:18273 *
*******************************************************************************
===== Routine Calling Stack =====
8 mp_irecv_dm3
7 transfer_rs2pw_300
6 transfer_rs2pw
5 calculate_rho_core
4 qs_env_update_s_mstruct
/ \ mpiwrap/message_passing.F:18273 *
*******************************************************************************
===== Routine Calling Stack =====
8 mp_irecv_dm3
7 transfer_rs2pw_300
6 transfer_rs2pw
5 calculate_rho_core
4 qs_env_update_s_mstruct
3 qs_energies_init_hamiltonians
2 qs_energies
1 CP2K
3 qs_energies_init_hamiltonians
2 qs_energies
1 CP2K
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ CPASSERT failed *
* | *
* O/| *
* /| | *
* / \ mpiwrap/message_passing.F:18273 *
*******************************************************************************
===== Routine Calling Stack =====
8 mp_irecv_dm3
7 transfer_rs2pw_300
6 transfer_rs2pw
*******************************************************************************
* ___ *
* / \ *
* 5 calculate_rho_core
4 qs_env_update_s_mstruct
3 qs_energies_init_hamiltonians
2 qs_energies
1 CP2K
[ABORT] *
* \___/ CPASSERT failed *
* | *
* O/| *
* /| | *
* / \ mpiwrap/message_passing.F:18273 *
*******************************************************************************
*******************************************************************************
* ___
===== Routine Calling Stack =====
8 mp_irecv_dm3
7 transfer_rs2pw_300
6 transfer_rs2pw
5 calculate_rho_core
4 qs_env_update_s_mstruct
3 qs_energies_init_hamiltonians
2 qs_energies
1 CP2K
*
* / \ *
* [ABORT]
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ CPASSERT failed *
* | *
* O/| *
* \___/ CPASSERT failed *
* | *
* O/| *
*
* /| | *
* / \ mpiwrap/message_passing.F:18273 *
*******************************************************************************
===== Routine Calling Stack =====
* /| | *
* / \ 8 mp_irecv_dm3
7 transfer_rs2pw_300
6 transfer_rs2pw
5 calculate_rho_core
4 qs_env_update_s_mstruct
3 qs_energies_init_hamiltonians
2 qs_energies
1 CP2K
mpiwrap/message_passing.F:18273 *
*******************************************************************************
===== Routine Calling Stack =====
8 mp_irecv_dm3
7 transfer_rs2pw_300
6 transfer_rs2pw
5 calculate_rho_core
4 qs_env_update_s_mstruct
3 qs_energies_init_hamiltonians
2 qs_energies
1 CP2K
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ CPASSERT failed *
* | *
* O/| *
* /| | *
* / \ mpiwrap/message_passing.F:18273 *
*******************************************************************************
===== Routine Calling Stack =====
8 mp_irecv_dm3
7 transfer_rs2pw_300
6 transfer_rs2pw
5 calculate_rho_core
4 qs_env_update_s_mstruct
3 qs_energies_init_hamiltonians
2 qs_energies
1 CP2K
*******************************************************************************
* ___ *
*******************************************************************************
* ___ *
* / \ * / \ *
* [ABORT] *
* \___/ CPASSERT failed *
*******************************************************************************
* ___ *
* / \ *
* * | *
* O/| *
* /| | *
* / \ mpiwrap/message_passing.F:18273 *
*******************************************************************************
*
* [ABORT] *
* \___/ CPASSERT failed *
* | *
* O/| *
* /| | *
* / \ mpiwrap/message_passing.F:18273 *
*******************************************************************************
===== Routine Calling Stack =====
8 mp_irecv_dm3
7 transfer_rs2pw_300
6 transfer_rs2pw
5 calculate_rho_core
4 qs_env_update_s_mstruct
3 qs_energies_init_hamiltonians
2 qs_energies
1 CP2K
[ABORT] *
* \___/ CPASSERT failed *
* | *
* O/| *
* /| | *
* / \ mpiwrap/message_passing.F:18273 *
*******************************************************************************
===== Routine Calling Stack =====
===== Routine Calling Stack =====
8 mp_irecv_dm3
7 transfer_rs2pw_300
6 transfer_rs2pw
5 calculate_rho_core
4 qs_env_update_s_mstruct
3 qs_energies_init_hamiltonians
2 qs_energies
1 CP2K
8 mp_irecv_dm3
7 transfer_rs2pw_300
6 transfer_rs2pw
5 calculate_rho_core
4 qs_env_update_s_mstruct
3 qs_energies_init_hamiltonians
2 qs_energies
1 CP2K
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