pwascf,QE安装，（集群）天河
在吕梁天河超算上，我下载了QE6.1，configure 显示success，找到了intel mkl等。 然后make 跑了一会后，就错误了make[2]: *** [pw.x] Error 1
make[2]: Leaving directory `/work/software/qe-6.1/PW/src'
make[1]: *** [pw] Error 1
make[1]: Leaving directory `/work/software/qe-6.1/PW'
make: *** [pw] Error 1
这个前面的一段见截图， configure结果
错误前.PNG
返回小木虫查看更多
今日热帖
京公网安备 11010802022153号
The following libraries have been found:
BLAS_LIBS= -lmkl_intel_lp64 -lmkl_sequential -lmkl_core
LAPACK_LIBS=
SCALAPACK_LIBS=-lmkl_scalapack_lp64 -lmkl_blacs_openmpi_lp64
FFT_LIBS= -lfftw3
Please check if this is what you expect.
If any libraries are missing, you may specify a list of directories
to search and retry, as follows:
./configure LIBDIRS="list of directories, separated by spaces"
Parallel environment detected successfully.\
Configured for compilation of parallel executables.
For more info, read the ESPRESSO User's Guide (Doc/users-guide.tex).
--------------------------------------------------------------------
configure: success，
天河用的是IntelMPI而不是openmpi, 把这行加入configure选项中：
SCALAPACK_LIBS=-lmkl_scalapack_lp64 -lmkl_blacs_intelmpi_lp64