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RashmiKumari / g_mmpbsa

MM-PBSA method for GROMACS. For full description, please visit homepage:
http://rashmikumari.github.io/g_mmpbsa/
GNU General Public License v3.0
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translate g_mmpbsa1.1.0 to arm #41

Open xiaopangjun666 opened 2 years ago

xiaopangjun666 commented 2 years ago

My configuration adopts:./configure CC=clang CXX=clang++ F77=flang --with-gmx-include=/path/to/gromacs/include --with-gmx-lib=/path/to/gromacs/lib --with-apbs=/path/to/apbs-1.3-source --with-apbs-lib=/path/to/apbs/lib --build=arm . When I execute make, an error is reported： image thank you very much！ @RashmiKumari

xiaopangjun666 commented 2 years ago

Sorry to bother you again. Recently, g_ mmpbsa1.1.0, gromacs4.6.7 and apbs1.3 were successfully installed on the arm platform, but the calculation time in the test case is about half an hour, while it only takes 8 minutes for the same group number in x86. On the contrary, we use 16 cores in the arm platform, and only 2 cores in x86. After checking the running process, there is no multithreading in the arm platform. Can you provide some help to speed up the calculation? Thank you. @bitdeli-chef @RashmiKumari @rjdkmr