spack安装cp2k-2025.1出错

lrh4

前言：想在学校集群上安装cp2k-2025.1（无root权限、centOS7.9，gcc-4.8.5)，超算上有module，输入module av得到：
------------------------------------------------------------------------------- /public/software/modules --------------------------------------------------------------------------------
apps/abinit/intelmpi/9.4.2    benchmark/hpcg/intelmpi/2017     compiler/cmake/3.20.1               mathlib/hdf5/gnu/1.12.0       mathlib/netcdf/intel/4.7.4     
apps/anaconda3/2021.05        benchmark/hpl/intelmpi/2.2       compiler/gcc/7.3.1                  mathlib/hdf5/intel/1.12.0     mathlib/petsc/intelmpi/3.15.0  
apps/arwpost/intel/3.0        benchmark/i7z/gnu/0.28           compiler/intel/2021.3.0             mathlib/jasper/gnu/1.900.1    mpi/intelmpi/2021.3.0         
apps/cp2k/intelmpi/8.1        benchmark/imb/intelmpi/2017      mathlib/fftw/intelmpi/3.3.9_double  mathlib/jasper/intel/1.900.1  mpi/openmpi/gnu/4.0.3         
apps/gromacs/intelmpi/2021.5  benchmark/iozone/gnu/3.430       mathlib/fftw/intelmpi/3.3.9_single  mathlib/lapack/gnu/3.9.1      mpi/openmpi/intel/4.0.3        
apps/ncl/gnu/6.6.2            benchmark/mpigraph/intelmpi/1.4  mathlib/gsl/gnu/2.6                 mathlib/lapack/intel/3.9.1   
apps/vasp/intelmpi/5.4.4      benchmark/stream/intel/5.10      mathlib/gsl/intel/2.6               mathlib/netcdf/gnu/4.7.4     


但是不知道能否满足cp2k-2025.1的按照需求。按照社长的教程安装时总是在gcc这一步出错，无法安装gcc-14，故考虑使用其他方法安装。


因此这一次尝试使用spack安装cp2k。按照帖子使用包管理器spack安装cp2k的方法分享 - 第一性原理 (First Principle) - 计算化学公社 (keinsci.com)以及帖子记在超算上用spack安装cp2k 2024.1的过程的步骤。


前面几步都挺成功，能够安装gcc-14.2.0，openmpi5.0.6。但是接下来想安装带有dftd4的cp2k-2025.1时出错。


通过以下命令安装：spack install cp2k@2025.1 %gcc@14.2.0 +plumed +dftd4 ^openmpi@5.0.6

进行到 Installing multicharge-0.3.1-tgea2dcpxgcmjafko5ibmjok4sanvezy [49/62] 时出现错误：


(base) [llshu219@admin2 spack]$ spack install cp2k@2025.1 %gcc@14.2.0 +plumed +dftd4 ^openmpi@5.0.6
[+] /usr (external glibc-2.17-pjghjgm7je36u4vfmhdpecf3ileqewnj)
[+] /mnt/public/home/llshu219/spack/spack/opt/spack/linux-cascadelake/compiler-wrapper-1.0-lhacife6xviglorxk2bws22rtxssd5zm
[+] /mnt/public/home/llshu219/spack/spack/opt/spack/linux-haswell/gcc-runtime-4.8.5-ijk5nxbjzrc3dzmz5q6bwbotwf5lppd6
[+] /mnt/public/home/llshu219/spack/spack/opt/spack/linux-cascadelake/gcc-runtime-14.2.0-63x7leuv62km4hjbpxq4rkj22t4q4q3i
[+] /mnt/public/home/llshu219/spack/spack/opt/spack/linux-haswell/zlib-ng-2.2.3-ygo5tstc5lvdzxfkafvb7xwsfeo4idbv
[+] /mnt/public/home/llshu219/spack/spack/opt/spack/linux-haswell/gmake-4.4.1-ozr7xh2blngvw5b7r7gvgahuyv23n7vl
[+] /mnt/public/home/llshu219/spack/spack/opt/spack/linux-cascadelake/libxc-7.0.0-b63rhgde6pnvoot57wmachssbmejojra
[+] /mnt/public/home/llshu219/spack/spack/opt/spack/linux-cascadelake/ninja-1.12.1-fkxjme5hkfumqcqboockiqsptawulrvf
[+] /mnt/public/home/llshu219/spack/spack/opt/spack/linux-haswell/pigz-2.8-vktqf7edpgjdzsp47mkrwtbezfi63dim
[+] /mnt/public/home/llshu219/spack/spack/opt/spack/linux-haswell/pkgconf-2.3.0-4losfnewdjcieqjzons5sqqcgj7zkhdt
[+] /mnt/public/home/llshu219/spack/spack/opt/spack/linux-cascadelake/libxcrypt-4.4.38-xls5l4mphvj7njzq3p2s5wobhaop7hgv
[+] /mnt/public/home/llshu219/spack/spack/opt/spack/linux-haswell/xz-5.6.3-mpxab7xvoybghi3biw6cf5bda2uugmmh
[+] /mnt/public/home/llshu219/spack/spack/opt/spack/linux-cascadelake/openssl-3.4.1-zlad2u7en6j6bnftiw56ny45insafjzj
[+] /mnt/public/home/llshu219/spack/spack/opt/spack/linux-cascadelake/icu4c-74.2-a4iq2mfoh7ghluwqxzmf5vgwy5shai3u
[+] /mnt/public/home/llshu219/spack/spack/opt/spack/linux-haswell/bzip2-1.0.8-wg4gewicfzhof7nk74vci7zmoorx4544
[+] /mnt/public/home/llshu219/spack/spack/opt/spack/linux-haswell/zstd-1.5.6-zqmzoo64nqese7t77dk3z3ef3ogywtnk
[+] /mnt/public/home/llshu219/spack/spack/opt/spack/linux-cascadelake/libxsmm-1.17-w7levva45avbtlpv2ws7jcs45cz5xbpn
[+] /mnt/public/home/llshu219/spack/spack/opt/spack/linux-cascadelake/eigen-3.4.0-tydzwtnn2idtzua4kwjmgyvukhhdvtpt
[+] /mnt/public/home/llshu219/spack/spack/opt/spack/linux-cascadelake/openblas-0.3.29-m6sd4467gr4oyiyrfkl2n4iq67hb6hvj
[+] /mnt/public/home/llshu219/spack/spack/opt/spack/linux-cascadelake/numactl-2.0.18-5calyfaym4pa5wdudhpw3y3trrwmcjgj
[+] /mnt/public/home/llshu219/spack/spack/opt/spack/linux-haswell/gmp-6.3.0-pqszx4fmnjx6ut7ojzcjwnikyrhsthl5
[+] /mnt/public/home/llshu219/spack/spack/opt/spack/linux-cascadelake/libffi-3.4.6-vvnd6of5xa3pcvr7jwj6i6aficifw4sc
[+] /mnt/public/home/llshu219/spack/spack/opt/spack/linux-cascadelake/libmd-1.1.0-icdxg4x7jpbqwpgh3raqpw5zxubaea6l
[+] /mnt/public/home/llshu219/spack/spack/opt/spack/linux-haswell/libiconv-1.17-rdvq5mqsaeoz3hbdhlqua3abovupitiz
[+] /mnt/public/home/llshu219/spack/spack/opt/spack/linux-cascadelake/gsl-2.8-s6ad7zslwfv7n2nusrvcfqx4mxz7gybl
[+] /mnt/public/home/llshu219/spack/spack/opt/spack/linux-cascadelake/libpciaccess-0.17-xb4b7nk6d4qqdr2vhxfhsnikyznqaqrm
[+] /mnt/public/home/llshu219/spack/spack/opt/spack/linux-cascadelake/mctc-lib-0.3.1-bgx22narruurio3vka22hqraoprpsa6u
[+] /mnt/public/home/llshu219/spack/spack/opt/spack/linux-cascadelake/nghttp2-1.65.0-nrszzp5dc4opefouwthcn67ttrg4kuga
[+] /mnt/public/home/llshu219/spack/spack/opt/spack/linux-haswell/ncurses-6.5-axb2g2wrzcmz5yzzzb7oxsjgzm5skemc
[+] /mnt/public/home/llshu219/spack/spack/opt/spack/linux-cascadelake/util-linux-uuid-2.40.4-zh2bwhvubpf3pursrji2nz53bu72vhqv
[+] /mnt/public/home/llshu219/spack/spack/opt/spack/linux-cascadelake/libevent-2.1.12-ccp3jctntqjm2ppxkjyy2ed725lkrxpt
[+] /mnt/public/home/llshu219/spack/spack/opt/spack/linux-cascadelake/boost-1.87.0-kictyfbz6jx4lmssb2vew6rxufpgj7ky
[+] /mnt/public/home/llshu219/spack/spack/opt/spack/linux-haswell/mpfr-4.2.1-wlhonemw7ivgrn6kcizktjxejxvk7lme
[+] /mnt/public/home/llshu219/spack/spack/opt/spack/linux-cascadelake/libbsd-0.12.2-p7yejspsckimub7gjpfreoowsl2ww7i7
[+] /mnt/public/home/llshu219/spack/spack/opt/spack/linux-haswell/libxml2-2.13.5-6vgysaw3igozoymrlvtnemkthbc6aesc
[+] /mnt/public/home/llshu219/spack/spack/opt/spack/linux-haswell/tar-1.35-47265wgnuq6bqz5vzclabahfpovqzoic
[+] /mnt/public/home/llshu219/spack/spack/opt/spack/linux-cascadelake/curl-8.11.1-3umyngjgsypohjikyis5t2godfnqi7xg
[+] /mnt/public/home/llshu219/spack/spack/opt/spack/linux-haswell/readline-8.2-72wtvcoznfrfyn2iiouamgdje4lbp22j
[+] /mnt/public/home/llshu219/spack/spack/opt/spack/linux-cascadelake/libedit-3.1-20240808-5gvvzbsjcjnmkzte547ns4fg7pioxnww
[+] /mnt/public/home/llshu219/spack/spack/opt/spack/linux-cascadelake/libint-2.9.0-xvjhuczrrw3hau4opstrh252wsdpwhq7
[+] /mnt/public/home/llshu219/spack/spack/opt/spack/linux-haswell/mpc-1.3.1-c2d7qdhhur2gakhltxn765q66hotm7hi
[+] /mnt/public/home/llshu219/spack/spack/opt/spack/linux-cascadelake/expat-2.7.1-yi2fjkly635ybrd6xdlg3gdxuxuqxeng
[+] /mnt/public/home/llshu219/spack/spack/opt/spack/linux-cascadelake/hwloc-2.11.1-fnvlavgrh4su4fic5rhl4w7jvdlferuu
[+] /mnt/public/home/llshu219/spack/spack/opt/spack/linux-haswell/gettext-0.21.1-4x557vbab6yu754bmbeine3a5566assm
[+] /mnt/public/home/llshu219/spack/spack/opt/spack/linux-cascadelake/cmake-3.31.6-rdak4y4ert3gua5zyfov4pkvmgdsu7mj
[+] /mnt/public/home/llshu219/spack/spack/opt/spack/linux-cascadelake/sqlite-3.46.0-hk47mrzqos5w5ezdrpfd75rul4qjwvoy
[+] /mnt/public/home/llshu219/spack/spack/opt/spack/linux-haswell/gdbm-1.23-xyvj5qtprslvvc3cub7a2xgikvafs2eq
[+] /mnt/public/home/llshu219/spack/spack/opt/spack/linux-haswell/gcc-14.2.0-vlcduxsnfrb6y5jilblel2so7guydnwx
==> Installing multicharge-0.3.1-tgea2dcpxgcmjafko5ibmjok4sanvezy [49/62]
==> No binary for multicharge-0.3.1-tgea2dcpxgcmjafko5ibmjok4sanvezy found: installing from source
==> Using cached archive: /mnt/public/home/llshu219/spack/spack/var/spack/cache/_source-cache/archive/18/180541714c26804a2d66edd892c8cd4cb40a21acbaf7edb24aaf04d580368b97.tar.xz
==> No patches needed for multicharge
==> multicharge: Executing phase: 'cmake'
==> multicharge: Executing phase: 'build'
==> Error: ProcessError: Command exited with status 2:
    '/mnt/public/home/llshu219/spack/spack/opt/spack/linux-haswell/gmake-4.4.1-ozr7xh2blngvw5b7r7gvgahuyv23n7vl/bin/make' '-j16'

19 errors found in build log:
     73     [ 23%] Building Fortran object subprojects/mstore/CMakeFiles/mstore-lib.dir/src/mstore_version.f90.o
     74     cd /tmp/llshu219/spack-stage/spack-stage-multicharge-0.3.1-tgea2dcpxgcmjafko5ibmjok4sanvezy/spack-build-tgea2dc/subprojects/mstore && /usr/bin/f95  -I/tmp/llshu219/spack-st
            age/spack-stage-multicharge-0.3.1-tgea2dcpxgcmjafko5ibmjok4sanvezy/spack-build-tgea2dc/subprojects/mstore/include -I/mnt/public/home/llshu219/spack/spack/opt/spack/linux-ca
            scadelake/mctc-lib-0.3.1-bgx22narruurio3vka22hqraoprpsa6u/include -I/mnt/public/home/llshu219/spack/spack/opt/spack/linux-cascadelake/mctc-lib-0.3.1-bgx22narruurio3vka22hqr
            aoprpsa6u/include/mctc-lib/GNU-14.2.0 -O3 -Jinclude -fPIC -c /tmp/llshu219/spack-stage/spack-stage-multicharge-0.3.1-tgea2dcpxgcmjafko5ibmjok4sanvezy/spack-src/subprojects/
            mstore/src/mstore_version.f90 -o CMakeFiles/mstore-lib.dir/src/mstore_version.f90.o
     75     /tmp/llshu219/spack-stage/spack-stage-multicharge-0.3.1-tgea2dcpxgcmjafko5ibmjok4sanvezy/spack-src/src/multicharge/data/covrad.f90:17.7:
     76     
     77        use mctc_env, only : wp
     78            1
>> 79     Fatal Error: File 'mctc_env.mod' opened at (1) is not a GNU Fortran module file
  >> 80     make[2]: *** [CMakeFiles/multicharge-lib.dir/build.make:81: CMakeFiles/multicharge-lib.dir/src/multicharge/data/covrad.f90.o] Error 1
     81     /tmp/llshu219/spack-stage/spack-stage-multicharge-0.3.1-tgea2dcpxgcmjafko5ibmjok4sanvezy/spack-src/src/multicharge/ewald.f90:17.7:
     82     
     83        use mctc_env, only : wp
     84            1
>> 85     Fatal Error: File 'mctc_env.mod' opened at (1) is not a GNU Fortran module file
     86     make[2]: *** Waiting for unfinished jobs....
  >> 87     make[2]: *** [CMakeFiles/multicharge-lib.dir/build.make:146: CMakeFiles/multicharge-lib.dir/src/multicharge/ewald.f90.o] Error 1
     88     /tmp/llshu219/spack-stage/spack-stage-multicharge-0.3.1-tgea2dcpxgcmjafko5ibmjok4sanvezy/spack-src/src/multicharge/ncoord.f90:17.7:
     89     
     90        use mctc_env, only : wp
     91            1
  >> 92     Fatal Error: File 'mctc_env.mod' opened at (1) is not a GNU Fortran module file
  >> 93     make[2]: *** [CMakeFiles/multicharge-lib.dir/build.make:185: CMakeFiles/multicharge-lib.dir/src/multicharge/ncoord.f90.o] Error 1
     94     /tmp/llshu219/spack-stage/spack-stage-multicharge-0.3.1-tgea2dcpxgcmjafko5ibmjok4sanvezy/spack-src/src/multicharge/cutoff.f90:17.7:
     95     
     96        use mctc_env, only : wp
     97            1
>> 98     Fatal Error: File 'mctc_env.mod' opened at (1) is not a GNU Fortran module file
  >> 99     make[2]: *** [CMakeFiles/multicharge-lib.dir/build.make:120: CMakeFiles/multicharge-lib.dir/src/multicharge/cutoff.f90.o] Error 1
     100    /tmp/llshu219/spack-stage/spack-stage-multicharge-0.3.1-tgea2dcpxgcmjafko5ibmjok4sanvezy/spack-src/src/multicharge/blas.F90:22.7:
     101   
     102       use mctc_env, only : sp, dp, ik => i4
     103           1
  >> 104    Fatal Error: File 'mctc_env.mod' opened at (1) is not a GNU Fortran module file
     105    /tmp/llshu219/spack-stage/spack-stage-multicharge-0.3.1-tgea2dcpxgcmjafko5ibmjok4sanvezy/spack-src/src/multicharge/param/eeq2019.f90:22.7:
     106   
     107       use mctc_env, only : wp
     108           1
  >> 109    Fatal Error: File 'mctc_env.mod' opened at (1) is not a GNU Fortran module file
     110    /tmp/llshu219/spack-stage/spack-stage-multicharge-0.3.1-tgea2dcpxgcmjafko5ibmjok4sanvezy/spack-src/src/multicharge/lapack.F90:21.7:
     111   
     112       use mctc_env, only : sp, dp, ik => i4
     113           1
  >> 114    Fatal Error: File 'mctc_env.mod' opened at (1) is not a GNU Fortran module file
  >> 115    make[2]: *** [CMakeFiles/multicharge-lib.dir/build.make:107: CMakeFiles/multicharge-lib.dir/src/multicharge/blas.F90.o] Error 1
  >> 116    make[2]: *** [CMakeFiles/multicharge-lib.dir/build.make:94: CMakeFiles/multicharge-lib.dir/src/multicharge/param/eeq2019.f90.o] Error 1
  >> 117    make[2]: *** [CMakeFiles/multicharge-lib.dir/build.make:159: CMakeFiles/multicharge-lib.dir/src/multicharge/lapack.F90.o] Error 1
     118    make[2]: Leaving directory '/tmp/llshu219/spack-stage/spack-stage-multicharge-0.3.1-tgea2dcpxgcmjafko5ibmjok4sanvezy/spack-build-tgea2dc'
  >> 119    make[1]: *** [CMakeFiles/Makefile2:432: CMakeFiles/multicharge-lib.dir/all] Error 2
     120    make[1]: *** Waiting for unfinished jobs....
     121    /mnt/public/home/llshu219/spack/spack/opt/spack/linux-cascadelake/cmake-3.31.6-rdak4y4ert3gua5zyfov4pkvmgdsu7mj/bin/cmake -E cmake_copy_f90_mod subprojects/mstore/include/m
            store_version.mod subprojects/mstore/CMakeFiles/mstore-lib.dir/mstore_version.mod.stamp GNU
     122    /tmp/llshu219/spack-stage/spack-stage-multicharge-0.3.1-tgea2dcpxgcmjafko5ibmjok4sanvezy/spack-src/subprojects/mstore/src/mstore/data/record.f90:17.7:
     123   
     124       use mctc_io, only : structure_type
     125           1
  >> 126    Fatal Error: File 'mctc_io.mod' opened at (1) is not a GNU Fortran module file
  >> 127    make[2]: *** [subprojects/mstore/CMakeFiles/mstore-lib.dir/build.make:94: subprojects/mstore/CMakeFiles/mstore-lib.dir/src/mstore/data/record.f90.o] Error 1
     128    make[2]: *** Waiting for unfinished jobs....
     129    make[2]: Leaving directory '/tmp/llshu219/spack-stage/spack-stage-multicharge-0.3.1-tgea2dcpxgcmjafko5ibmjok4sanvezy/spack-build-tgea2dc'
  >> 130    make[1]: *** [CMakeFiles/Makefile2:464: subprojects/mstore/CMakeFiles/mstore-lib.dir/all] Error 2
     131    make[1]: Leaving directory '/tmp/llshu219/spack-stage/spack-stage-multicharge-0.3.1-tgea2dcpxgcmjafko5ibmjok4sanvezy/spack-build-tgea2dc'
  >> 132    make: *** [Makefile:149: all] Error 2

See build log for details:
  /tmp/llshu219/spack-stage/spack-stage-multicharge-0.3.1-tgea2dcpxgcmjafko5ibmjok4sanvezy/spack-build-out.txt

==> Warning: Skipping build of dftd4-3.7.0-3ii4z7zeganssfirpeb75cdno6ctfavx since multicharge-0.3.1-tgea2dcpxgcmjafko5ibmjok4sanvezy failed
==> Warning: Skipping build of cp2k-2025.1-r5vezn4pja35bcd26c64cnu62xjebboi since dftd4-3.7.0-3ii4z7zeganssfirpeb75cdno6ctfavx failed
[+] /mnt/public/home/llshu219/spack/spack/opt/spack/linux-cascadelake/krb5-1.21.3-uy76oglzn37dsmqbistkjjrpynmpyp34
[+] /mnt/public/home/llshu219/spack/spack/opt/spack/linux-cascadelake/python-3.13.2-iq3m32hkr2ouc7zuqsgsyys2n37ajmcv
[+] /mnt/public/home/llshu219/spack/spack/opt/spack/linux-cascadelake/pmix-5.0.5-b6kp3d5wpqx7cfqg5x6yzl76ney6mdof
[+] /mnt/public/home/llshu219/spack/spack/opt/spack/linux-cascadelake/openssh-9.9p1-u2t766z6cgjahgd5wxk7nwpxnmu2wvne
[+] /mnt/public/home/llshu219/spack/spack/opt/spack/linux-cascadelake/python-venv-1.0-pr5j47r2k2isay2ymcvlw2ze3j3qqbyn
[+] /mnt/public/home/llshu219/spack/spack/opt/spack/linux-cascadelake/openmpi-5.0.6-37t2tbxpjbon4rn36i2v6gluze2jgoi3
[+] /mnt/public/home/llshu219/spack/spack/opt/spack/linux-cascadelake/py-fypp-3.1-rpjq4px7tru4biacl6oguaonixgzvjvk
[+] /mnt/public/home/llshu219/spack/spack/opt/spack/linux-cascadelake/netlib-scalapack-2.2.2-pwr42nwufms3s2qfjvh2c33byr5omcnb
[+] /mnt/public/home/llshu219/spack/spack/opt/spack/linux-cascadelake/fftw-3.3.10-cibmu357csqndrekigmaj4z2sjae4hx4
[+] /mnt/public/home/llshu219/spack/spack/opt/spack/linux-cascadelake/plumed-2.9.2-myxktfbphwi26slgxcgfvnguga42iyci
==> Installing dbcsr-2.8.0-xfnuchcktgnjc5doni4jkavq474ooext [60/62]
==> No binary for dbcsr-2.8.0-xfnuchcktgnjc5doni4jkavq474ooext found: installing from source
==> Using cached archive: /mnt/public/home/llshu219/spack/spack/var/spack/cache/_source-cache/archive/d5/d55e4f052f28d1ed0faeaa07557241439243287a184d1fd27f875c8b9ca6bd96.tar.gz
==> No patches needed for dbcsr
==> dbcsr: Executing phase: 'cmake'
==> dbcsr: Executing phase: 'build'
==> dbcsr: Executing phase: 'install'
==> dbcsr: Successfully installed dbcsr-2.8.0-xfnuchcktgnjc5doni4jkavq474ooext
  Stage: 0.24s.  Cmake: 25.92s.  Build: 1m 30.59s.  Install: 4.19s.  Post-install: 0.47s.  Total: 2m 7.86s
[+] /mnt/public/home/llshu219/spack/spack/opt/spack/linux-cascadelake/dbcsr-2.8.0-xfnuchcktgnjc5doni4jkavq474ooext
==> Error: cp2k-2025.1-r5vezn4pja35bcd26c64cnu62xjebboi: Package was not installed
==> Error: Installation request failed.  Refer to reported errors for failing package(s).

请大佬帮帮分析是什么原因？如何解决这个问题？ 或者能有什么办法安装cp2k-2025.1？


更新报错txt（在附件）

funok

可以参考无root安装gcc14.2，然后，参考cp2k-2025.1安装就可以了。

Santz

看看 /tmp/llshu219/spack-stage/spack-stage-multicharge-0.3.1-tgea2dcpxgcmjafko5ibmjok4sanvezy/spack-build-out.txt的具体报错。

qczcb2

Fatal Error: File 'mctc_env.mod' opened at (1) is not a GNU Fortran module file
  >> 80     make[2]: *** [CMakeFiles/multicharge-lib.dir/build.make:81: CMakeFiles/multicharge-lib.dir/src/multicharge/data/covrad.f90.o] Error 1 是D4的问题。去掉应该可以正常编译。我也试了在wsl ubuntu下编译，总是过不去d4,用编译好的D4时，编译cp2k时会提示缺失冒号，还没搞清楚为什么

lrh4

funok 发表于 2025-4-2 08:39
可以参考无root安装gcc14.2，然后，参考cp2k-2025.1安装就可以了。

感谢！！！正在尝试这个方法

lrh4

Santz 发表于 2025-4-2 09:53
看看 /tmp/llshu219/spack-stage/spack-stage-multicharge-0.3.1-tgea2dcpxgcmjafko5ibmjok4sanvezy/spack- ...

您好，报错txt已上传附件，请您再看看，感激不尽！！

lrh4

qczcb2 发表于 2025-4-2 10:43
Fatal Error: File 'mctc_env.mod' opened at (1) is not a GNU Fortran module file
  >> 80     make[2] ...

感谢您的建议，但是我就是冲着DFT-D4才装的2025.1

Santz

lrh4 发表于 2025-4-2 19:16
您好，报错txt已上传附件，请您再看看，感激不尽！！

单独安装mctc-lib 看看，然后装 CP2K 时间直接指定依赖^mctc-lib 的具体信息