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各位老师好，我目前在做Zn的002晶面和水凝胶的吸附能（现在在结构优化这步），在WSL的Debian上安装的CP2K(拜读这位老师的cp2k-2025.1在Debian-wsl2中的安装(附所需所有第三方库) - 第一性原理 (First-principles) - 计算化学公社帖子安装的)，在MS中建模并利用Multiwfn输出.inp文件。我是用SZV-MOLOPT-SR-GTH基组和PBE泛函进行优化，体系有694个原子
但是我输入命令之后，计算就中断了，不知道是什么原因
asus@aaa:/mnt/e/my_calc$ cd /mnt/e/my_calc/t
asus@aaa:/mnt/e/my_calc/t$ export OMP_NUM_THREADS=1
asus@aaa:/mnt/e/my_calc/t$ mpirun -np 8 --map-by :OVERSUBSCRIBE /home/asus/cp2k-2025.1/exe/local/cp2k.popt Zn002.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 8
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 2026-01-02 16:02:35.405
***** ** *** *** ** PROGRAM STARTED ON aaa
** **** ****** PROGRAM STARTED BY asus
***** ** ** ** ** PROGRAM PROCESS ID 849
**** ** ******* ** PROGRAM STARTED IN /mnt/e/my_calc/t
CP2K| version string: CP2K version 2025.1
CP2K| source code revision number: git:9635df4
CP2K| cp2kflags: omp libint fftw3 libxc libgrpp elpa parallel scalapack mpi_f08
CP2K| cosma xsmm plumed2 spglib libdftd4 libvori libbqb
CP2K| is freely available from https://www.cp2k.org/
CP2K| Program compiled at Tue Dec 30 07:37:48 PM CST 2025
CP2K| Program compiled on aaa
CP2K| Program compiled for local
CP2K| Data directory path /home/asus/cp2k-2025.1/data
CP2K| Input file name Zn002.inp
GLOBAL| Force Environment number 1
GLOBAL| Basis set file name BASIS_MOLOPT
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 Zn002
GLOBAL| Run type GEO_OPT
GLOBAL| FFT library FFTW3
GLOBAL| Diagonalization library ELPA
GLOBAL| DGEMM library BLAS
GLOBAL| Minimum number of eigenvectors for ELPA usage 16
GLOBAL| Orthonormality check for eigenvectors DISABLED
GLOBAL| Matrix multiplication library COSMA
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 8
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 AMD EPYC 7R32 48-Core Processor
GLOBAL| CPUID 1002
MEMORY| system memory details [Kb]
MEMORY| rank 0 min max average
MEMORY| MemTotal 57579324 57579324 57579324 57579324
MEMORY| MemFree 56119280 56119280 56119280 56119280
MEMORY| Buffers 9620 9620 9620 9620
MEMORY| Cached 166752 166752 166752 166752
MEMORY| Slab 127088 127088 127088 127088
MEMORY| SReclaimable 24492 24492 24492 24492
MEMORY| MemLikelyFree 56320144 56320144 56320144 56320144
GENERATE| Preliminary Number of Bonds generated: 0
GENERATE| Achieved consistency in connectivity generation.
*******************************************************************************
*******************************************************************************
** **
** ##### ## ## **
** ## ## ## ## ## **
** ## ## ## ###### **
** ## ## ## ## ## ##### ## ## #### ## ##### ##### **
** ## ## ## ## ## ## ## ## ## ## ## ## ## ## **
** ## ## ## ## ## ## ## #### ### ## ###### ###### **
** ## ### ## ## ## ## ## ## ## ## ## ## **
** ####### ##### ## ##### ## ## #### ## ##### ## **
** ## ## **
** **
** ... make the atoms dance **
** **
** Copyright (C) by CP2K developers group (2000-2025) **
** J. Chem. Phys. 152, 194103 (2020) **
** **
*******************************************************************************
TOTAL NUMBERS AND MAXIMUM NUMBERS
Total number of - Atomic kinds: 6
- Atoms: 698
- Shell sets: 698
- Shells: 1914
- Primitive Cartesian functions: 4065
- Cartesian basis functions: 6074
- Spherical basis functions: 5498
Maximum angular momentum of- Orbital basis functions: 2
- Local part of the GTH pseudopotential: 2
- Non-local part of the GTH pseudopotential: 4
SCF PARAMETERS Density guess: ATOMIC
--------------------------------------------------------
max_scf: 128
max_scf_history: 0
max_diis: 4
--------------------------------------------------------
eps_scf: 1.00E-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 349 349
--------------------------------------------------------
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
*******************************************************************************
*** STARTING GEOMETRY OPTIMIZATION ***
*** L-BFGS ***
*******************************************************************************
--------------------------
OPTIMIZATION STEP: 1
--------------------------
Spin 1
Number of electrons: 3635
Number of occupied orbitals: 3635
Number of molecular orbitals: 3984
Spin 2
Number of electrons: 3634
Number of occupied orbitals: 3634
Number of molecular orbitals: 3983
Number of orbital functions: 5498
Number of independent orbital functions: 5498
Extrapolation method: initial_guess
asus@aaa:/mnt/e/my_calc/t$
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Zn002.inp
43.89 KB, 下载次数 Times of downloads: 9
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Zn002.cif
48.98 KB, 下载次数 Times of downloads: 1
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发表于 Post on 2026-1-2 16:35:48
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