Compiling QE 6.1 : configure-qe-hsw-omp.sh looks for a make.sys?

Question

Compiling QE 6.1 : configure-qe-hsw-omp.sh looks for a make.sys?

nek5091 opened this issue 7 years ago · comments

Hello, I am trying to build QE 6.1 (thank you for the previous suggestion about using ELPA 2016), however I am running into some problems with the build still.

It seems like building with configure-qe-hsw-omp.sh tries to use the gnu C compiler instead of icc (not sure if this is correct), and then it seems like there are some issues linking to F77 libraries, and the configure script looks for a make.sys file although QE 6.1 uses a make.inc file. I have attached the output of the configure script so you can see.

Running make pw -j immediately after the configure step yields the following output:

qe_6.1$ make pw -j
Makefile:9: make.inc: No such file or directory
make: *** No rule to make target `make.inc'.  Stop.

For your reference, I am building QE 6.1 on an Ubuntu 14.04 LTS machine with a Intel(R) Xeon(R) CPU E5-2687W v4 CPU and I am using Intel Parallel Studio 2016 Update 4.

config_output.txt

Any help would be appreciated!

Hans Pabst · Answer 1 · Tue Aug 08 2017 01:54:32 GMT+0800 (China Standard Time)

I double-checked with the exact same compiler version, and configured ELPA-2016.11.001 using configure-elpa-hsw-omp.sh. I then configured QE 6.1 using configure-qe-hsw-omp.sh. The log from the latter step is attached (./configure-qe-hsw-omp.sh 2>&1 | tee log.txt).

Please note:

You need to start over when configuring ELPA for multiple cases; the 2016.11.001 version has an improper clean target (not talking about distclean, which even wipes files that do not belong to the original Tarball).
For QE, you may want to make clean (or make make distclean) to start over from a previous build. Make sure to start from a fresh QE if you did this procedure already a while ago (outdated configure-get.sh, etc.).

If you like me to take a look (Guest login for your system, or similar), you can send me a PM by using name.familyname@intel.com (you can find my name on the GitHub account).

nek5091 · Answer 2 · Tue Aug 08 2017 04:07:32 GMT+0800 (China Standard Time)

Thanks for looking into this. I have just repeated the process with freshly downloaded tarballs going through the complete build procedure and am getting the same result. The main problem again appears to occur when the configure script reaches the line
checking for dummy main to link with Fortran 77 libraries... unknown
which differs from your configure output. This is where the error occurs. Could this mean we installed the Intel compilers incorrectly? Or a path isn't being set up properly?

Hans Pabst · Answer 3 · Tue Aug 08 2017 05:30:40 GMT+0800 (China Standard Time)

Can you check if Mkl is installed with cluster support? Unfortunately, the initial default may be not to install cluster support. Subsequent default (installed updates) will stick with whatever was selected initially. You can recognize cluster support for instance with blacs library under lib/intel64:

ls -1 ${MKLROOT}/lib/intel64 | grep blacs

This command yields a list of libraries, which are only present if the cluster support is installed.

Hans Pabst · Answer 4 · Wed Aug 09 2017 23:02:18 GMT+0800 (China Standard Time)

Is there any new status about this issue?

Hans Pabst · Answer 5 · Mon Aug 14 2017 21:28:01 GMT+0800 (China Standard Time)

Please reopen if there is something to be done on XCONFIGURE's side. I also consider to update the QE script such that it checks if the MKL Cluster bits are present.