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我使用CP2K(32核的电脑)计算了WO3的能带,但是当我使用multiwfn dev分析的时候,总是当我输入cp/2之后,软件就闪退,或者出现如图所示的错误,这是什么原因了?
附上我的输入文件和产生的bs文件。
这种情况不会是我的CP2K编译问题吧。我计算了结构优化,发现也没啥问题,所以不知道怎么回事。
我无法上传我的out文件,说是大小限制。因此我将out文件前380行粘贴在下面,我怀疑是并行没成功,但是我不知道怎么解决这个问题:
DBCSR| CPU Multiplication driver XSMM (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 1
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 2024-01-02 02:37:23.267
***** ** *** *** ** PROGRAM STARTED ON Ubuntu
** **** ****** PROGRAM STARTED BY user
***** ** ** ** ** PROGRAM PROCESS ID 2228888
**** ** ******* ** PROGRAM STARTED IN /mnt/data1/BIHuan/cp2kvsvasp/dos
CP2K| version string: CP2K version 2023.1
CP2K| source code revision number: git:b888bd8
CP2K| cp2kflags: omp libint fftw3 libxc elpa parallel scalapack cosma xsmm plum
CP2K| ed2 spglib libvori libbqb
CP2K| is freely available from https://www.cp2k.org/
CP2K| Program compiled at 2023年 12月 05日 星期二 21:39:31 JST
CP2K| Program compiled on Ubuntu
CP2K| Program compiled for local
CP2K| Data directory path /home/user/DFT/cp2k/data
CP2K| Input file name WO3.inp
DBCSR| CPU Multiplication driver XSMM (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 1
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 2024-01-02 02:37:23.267
***** ** *** *** ** PROGRAM STARTED ON Ubuntu
** **** ****** PROGRAM STARTED BY user
***** ** ** ** ** PROGRAM PROCESS ID 2228874
**** ** ******* ** PROGRAM STARTED IN /mnt/data1/BIHuan/cp2kvsvasp/dos
CP2K| version string: CP2K version 2023.1
CP2K| source code revision number: git:b888bd8
DBCSR| CPU Multiplication driver XSMM (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 1
DBCSR| OMP: Current number of threads 1
DBCSR| OMP: Max number of threads 1
CP2K| cp2kflags: omp libint fftw3 libxc elpa parallel scalapack cosma xsmm plum
CP2K| ed2 spglib libvori libbqb
CP2K| is freely available from https://www.cp2k.org/
CP2K| Program compiled at 2023年 12月 05日 星期二 21:39:31 JST
CP2K| Program compiled on Ubuntu
CP2K| Program compiled for local
CP2K| Data directory path /home/user/DFT/cp2k/data
CP2K| Input file name WO3.inp
DBCSR| CPU Multiplication driver XSMM (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 1
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 2024-01-02 02:37:23.267
***** ** *** *** ** PROGRAM STARTED ON Ubuntu
** **** ****** PROGRAM STARTED BY user
***** ** ** ** ** PROGRAM PROCESS ID 2228880
**** ** ******* ** PROGRAM STARTED IN /mnt/data1/BIHuan/cp2kvsvasp/dos
CP2K| version string: CP2K version 2023.1
CP2K| source code revision number: git:b888bd8
DBCSR| CPU Multiplication driver XSMM (U)
DBCSR| Multrec recursion limit 512 (U)
DBCSR| Multiplication stack size 1000 (D)
CP2K| cp2kflags: omp libint fftw3 libxc elpa parallel scalapack cosma xsmm plum
CP2K| ed2 spglib libvori libbqb
CP2K| is freely available from https://www.cp2k.org/
CP2K| Program compiled at 2023年 12月 05日 星期二 21:39:31 JST
CP2K| Program compiled on Ubuntu
CP2K| Program compiled for local
CP2K| Data directory path /home/user/DFT/cp2k/data
CP2K| Input file name WO3.inp
DBCSR| Split modifier for TAS multiplication algorithm 1.0E+00 (U)
DBCSR| CPU Multiplication driver XSMM (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| 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 1
DBCSR| OMP: Current number of threads 1
**** **** ****** ** PROGRAM STARTED AT 2024-01-02 02:37:23.267
***** ** *** *** ** PROGRAM STARTED ON Ubuntu
** **** ****** PROGRAM STARTED BY user
***** ** ** ** ** PROGRAM PROCESS ID 2228867
**** ** ******* ** PROGRAM STARTED IN /mnt/data1/BIHuan/cp2kvsvasp/dos
CP2K| version string: CP2K version 2023.1
CP2K| source code revision number: git:b888bd8
DBCSR| MPI: My process id 0
DBCSR| MPI: Number of processes 1
DBCSR| OMP: Current number of threads 1
DBCSR| OMP: Max number of threads 1
DBCSR| OMP: Max number of threads 1
CP2K| cp2kflags: omp libint fftw3 libxc elpa parallel scalapack cosma xsmm plum
CP2K| ed2 spglib libvori libbqb
CP2K| is freely available from https://www.cp2k.org/
CP2K| Program compiled at 2023年 12月 05日 星期二 21:39:31 JST
CP2K| Program compiled on Ubuntu
CP2K| Program compiled for local
CP2K| Data directory path /home/user/DFT/cp2k/data
CP2K| Input file name WO3.inp
DBCSR| Split modifier for TAS multiplication algorithm 1.0E+00 (U)
DBCSR| Split modifier for TAS multiplication algorithm 1.0E+00 (U)
**** **** ****** ** PROGRAM STARTED AT 2024-01-02 02:37:23.267
***** ** *** *** ** PROGRAM STARTED ON Ubuntu
** **** ****** PROGRAM STARTED BY user
***** ** ** ** ** PROGRAM PROCESS ID 2228868
**** ** ******* ** PROGRAM STARTED IN /mnt/data1/BIHuan/cp2kvsvasp/dos
CP2K| version string: CP2K version 2023.1
CP2K| source code revision number: git:b888bd8
CP2K| cp2kflags: omp libint fftw3 libxc elpa parallel scalapack cosma xsmm plum
CP2K| ed2 spglib libvori libbqb
CP2K| is freely available from https://www.cp2k.org/
CP2K| Program compiled at 2023年 12月 05日 星期二 21:39:31 JST
CP2K| Program compiled on Ubuntu
**** **** ****** ** PROGRAM STARTED AT 2024-01-02 02:37:23.267
***** ** *** *** ** PROGRAM STARTED ON Ubuntu
** **** ****** PROGRAM STARTED BY user
***** ** ** ** ** PROGRAM PROCESS ID 2228879
**** ** ******* ** PROGRAM STARTED IN /mnt/data1/BIHuan/cp2kvsvasp/dos
CP2K| version string: CP2K version 2023.1
CP2K| source code revision number: git:b888bd8
CP2K| Program compiled for local
CP2K| Data directory path /home/user/DFT/cp2k/data
CP2K| Input file name WO3.inp
CP2K| cp2kflags: omp libint fftw3 libxc elpa parallel scalapack cosma xsmm plum
CP2K| ed2 spglib libvori libbqb
CP2K| is freely available from https://www.cp2k.org/
CP2K| Program compiled at 2023年 12月 05日 星期二 21:39:31 JST
CP2K| Program compiled on Ubuntu
CP2K| Program compiled for local
CP2K| Data directory path /home/user/DFT/cp2k/data
CP2K| Input file name WO3.inp
DBCSR| CPU Multiplication driver XSMM (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 1
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 2024-01-02 02:37:23.267
***** ** *** *** ** PROGRAM STARTED ON Ubuntu
** **** ****** PROGRAM STARTED BY user
***** ** ** ** ** PROGRAM PROCESS ID 2228869
**** ** ******* ** PROGRAM STARTED IN /mnt/data1/BIHuan/cp2kvsvasp/dos
CP2K| version string: CP2K version 2023.1
CP2K| source code revision number: git:b888bd8
CP2K| cp2kflags: omp libint fftw3 libxc elpa parallel scalapack cosma xsmm plum
CP2K| ed2 spglib libvori libbqb
CP2K| is freely available from https://www.cp2k.org/
CP2K| Program compiled at 2023年 12月 05日 星期二 21:39:31 JST
CP2K| Program compiled on Ubuntu
CP2K| Program compiled for local
CP2K| Data directory path /home/user/DFT/cp2k/data
CP2K| Input file name WO3.inp
DBCSR| CPU Multiplication driver XSMM (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 1
DBCSR| CPU Multiplication driver XSMM (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 1
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)
DBCSR| OMP: Current number of threads 1
DBCSR| OMP: Max number of threads 1
DBCSR| CPU Multiplication driver XSMM (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| Split modifier for TAS multiplication algorithm 1.0E+00 (U)
DBCSR| CPU Multiplication driver XSMM (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)
**** **** ****** ** PROGRAM STARTED AT 2024-01-02 02:37:23.267
***** ** *** *** ** PROGRAM STARTED ON Ubuntu
** **** ****** PROGRAM STARTED BY user
***** ** ** ** ** PROGRAM PROCESS ID 2228877
**** ** ******* ** PROGRAM STARTED IN /mnt/data1/BIHuan/cp2kvsvasp/dos
CP2K| version string: CP2K version 2023.1
CP2K| source code revision number: git:b888bd8
CP2K| cp2kflags: omp libint fftw3 libxc elpa parallel scalapack cosma xsmm plum
CP2K| ed2 spglib libvori libbqb
CP2K| is freely available from https://www.cp2k.org/
DBCSR| MPI: Number of processes 1
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)
DBCSR| CPU Multiplication driver XSMM (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 1
DBCSR| OMP: Current number of threads 1
DBCSR| OMP: Max number of threads 1
**** **** ****** ** PROGRAM STARTED AT 2024-01-02 02:37:23.267
***** ** *** *** ** PROGRAM STARTED ON Ubuntu
** **** ****** PROGRAM STARTED BY user
***** ** ** ** ** PROGRAM PROCESS ID 2228872
**** ** ******* ** PROGRAM STARTED IN /mnt/data1/BIHuan/cp2kvsvasp/dos
CP2K| version string: CP2K version 2023.1
CP2K| source code revision number: git:b888bd8
CP2K| cp2kflags: omp libint fftw3 libxc elpa parallel scalapack cosma xsmm plum
CP2K| ed2 spglib libvori libbqb
CP2K| is freely available from https://www.cp2k.org/
CP2K| Program compiled at 2023年 12月 05日 星期二 21:39:31 JST
CP2K| Program compiled on Ubuntu
CP2K| Program compiled for local
CP2K| Data directory path /home/user/DFT/cp2k/data
CP2K| Input file name WO3.inp
DBCSR| MPI: My process id 0
DBCSR| MPI: Number of processes 1
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)
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