search

SSAGESproject / SSAGES

Software Suite for Advanced General Ensemble Simulations
GNU General Public License v3.0
81 stars 28 forks source link

Compiler problems #37

Open bruceli999 opened 2 years ago

bruceli999 commented 2 years ago

Dear SSAGES develops,

I have built the SSAGES coupled with QBOX using the specific Intel compiler (icc version 18.0.3) by command: cmake -DQBOX=YES -DCMAKE_C_COMPILER=icc -DCMAKE_CXX_COMPILER=icpc. It was successfully built and I used the example SSAGES/Examples/User/ABF/Qbox-CH2Cl-CH2Cl/ to test. I found that SSAGES could write md.i to ssagee_in_0 for QBOX to run at the beginning. However, after QBOX produced ssages_out_0, the lock file could not be deleted, and the Qbox was idle (please see the figure). I also compiled the code using gcc, which seems working well. I am wondering if I did anything wrong with the Intel compilers?

Thanks! Tao image

pabloferz commented 2 years ago

Hi @bruceli999. When using SSAGES with Qbox this is expected. SSAGES interacts with Qbox through Qbox's client-server interface which will generate these lock files during the course of a simulation. They should be automatically removed when the execution finishes.

You can read more about this here http://qboxcode.org/doc/html/usage/client-server.html and here https://ssagesproject.github.io/docs/Engines.html#id8

bruceli999 commented 2 years ago

Hi @bruceli999. When using SSAGES with Qbox this is expected. SSAGES interacts with Qbox through Qbox's client-server interface which will generate these lock files during the course of a simulation. They should be automatically removed when the execution finishes.

You can read more about this here http://qboxcode.org/doc/html/usage/client-server.html and here https://ssagesproject.github.io/docs/Engines.html#id8

Hi @pabloferz .Thanks for your reply. I have read these two websites before, and I also understand how SSAGES coupled with QBOX works. But for the version that is compiled by Intel compiler, the lock files seems not to be automatically removed and are always remainning, so there is no output files. And I don't know the reason.