用GCC7.5.0和inel PSXE2020在ubuntu18.04系统下成功编译了cp2k7.1，test成功。重新启动电脑准备正式计算，为什么出现“Command'cp2k.popt' not found, but can be installed with: sudo apt install cp2k”的提示呢？难道还需要设置环境变量？
用cp2k.popt –version指令能看到如下提示：
CP2K version 7.1
Source code revision git:e635599
cp2kflags: libint fftw3 libxc pexsi elpaparallel mpi3 scalapack quip xsmm plumed2 spglib
compiler: GCC version 7.5.0
compiler options:
-cpp -I /home/wlc/cp2k-7.1/tools/toolchain/install/openmpi-4.0.1/inc
lude-I /opt/intel/compilers_and_libraries_2020.0.163/linux/mkl/incl
ude -I/opt/intel/compilers_and_libraries_2020.0.163/linux/mkl/inclu
de/fftw -I /home/wlc/cp2k-7.1/tools/toolchain/install/fftw-3.3.8/inc
lude -I /home/wlc/cp2k-7.1/tools/toolchain/install/SpFFT-0.9.8/inclu
de -I /home/wlc/cp2k-7.1/tools/toolchain/install/libint-v2.6.0-cp2k-
lmax-5/include -I /home/wlc/cp2k-7.1/tools/toolchain/install/libxc-4
.3.4/include -I /home/wlc/cp2k-7.1/tools/toolchain/install/libxsmm-1
.14/include -I /home/wlc/cp2k-7.1/tools/toolchain/install/elpa-2019.
05.001/include/elpa-2019.05.001/modules -I/home/wlc/cp2k-7.1/tools/
toolchain/install/elpa-2019.05.001/include/elpa-2019.05.001/elpa -I
/home/wlc/cp2k-7.1/tools/toolchain/install/scotch-6.0.0/include-I /
home/wlc/cp2k-7.1/tools/toolchain/install/parmetis-4.0.3/include-I
/home/wlc/cp2k-7.1/tools/toolchain/install/superlu_dist-5.1.2/includ
e -I /home/wlc/cp2k-7.1/tools/toolchain/install/pexsi-0.10.2/include
-I /home/wlc/cp2k-7.1/tools/toolchain/install/quip-cc83ceea5776c40f
cb5ab224a25ab04d62175449/include -I /home/wlc/cp2k-7.1/tools/toolcha
in/install/gsl-2.5/include -I /home/wlc/cp2k-7.1/tools/toolchain/ins
tall/spglib-1.12.2/include -I /home/wlc/cp2k-7.1/tools/toolchain/ins
tall/hdf5-1.10.4/include -I /home/wlc/cp2k-7.1/src/start/-I /home/t
xj/cp2k-7.1/obj/local/popt/exts/dbcsr -I/home/wlc/cp2k-7.1/tools/to
olchain/install/openmpi-4.0.1/include -I/home/wlc/cp2k-7.1/tools/to
olchain/install/openmpi-4.0.1/lib-imultiarch x86_64-linux-gnu -D_RE
ENTRANT -D __LIBXSMM -D __parallel -D__SCALAPACK -D __FFTW3 -D __LI
BINT -D __LIBXC -D __ELPA -D __LIBPEXSI -D__QUIP -D __PLUMED2 -D __
SPGLIB -D __COMPILE_ARCH="local"-D __COMPILE_DATE="2020年 10月 08
日 星期四 13:39:54 CST" -D __COMPILE_HOST="wlc" -D__COMPILE_REV
ISION="git:e635599" -D__DATA_DIR="/home/wlc/cp2k-7.1/data" -D __SHO
RT_FILE__="start/cp2k.F" -march=broadwell-mmmx -mno-3dnow -msse -ms
se2 -msse3 -mssse3 -mno-sse4a -mcx16 -msahf-mmovbe -mno-aes -mno-sh
a -mpclmul -mpopcnt -mabm -mno-lwp -mfma-mno-fma4 -mno-xop -mbmi -m
no-sgx -mbmi2 -mno-tbm -mavx -mavx2 -msse4.2-msse4.1 -mlzcnt -mno-r
tm -mno-hle -mrdrnd -mf16c -mfsgsbase-mrdseed -mprfchw -madx -mfxsr
-mxsave -mxsaveopt -mno-avx512f-mno-avx512er -mno-avx512cd -mno-av
x512pf -mno-prefetchwt1 -mclflushopt-mxsavec -mxsaves -mno-avx512dq
-mno-avx512bw -mno-avx512vl -mno-avx512ifma-mno-avx512vbmi -mno-av
x5124fmaps -mno-avx5124vnniw -mno-clwb-mno-mwaitx -mno-clzero -mno-
pku -mno-rdpid --param l1-cache-size=32--param l1-cache-line-size=6
4 --param l2-cache-size=6144 -mtune=generic-m64 -g -O3 -Werror=alia
sing -Werror=ampersand-Werror=c-binding-type -Werror=intrinsic-shad
ow -Werror=intrinsics-std-Werror=line-truncation -Werror=tabs -Werr
or=target-lifetime -Werror=underflow-Werror=unused-but-set-variable
-Werror=unused-variable -Werror=unused-dummy-argument-Werror=conve
rsion -Werror=zerotrip -Werror=uninitialized-Wno-maybe-uninitialize
d -Wuse-without-only -std=f2008-fno-omit-frame-pointer -funroll-loo
ps -ffree-form-fimplicit-none
运行一遍“source/home/wlc/cp2k-7.1/tools/toolchain/install/setup”再提交作业，提示相同错误。
以前用6.1版的没用修改环境变量啊。
从google上查了，没找到解决办法。 请高手指点。谢谢。
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发表于 Post on 2020-10-9 10:43:06
楼主 Author