vasp6.4 and VTST - different from 6.3 instructions?
Posted: Wed Apr 05, 2023 9:58 pm
Dear VTSTTools users and developers,
I compiled vasp6.4 on its own successfully and then followed the instructions in https://theory.cm.utexas.edu/vtsttools/ ... ation.html using the vtstcode6.4 directory of files though the instructions in the web site are for vtstcode6.3. Should there be a difference in instructions for 6.4? It would be great if the current web page could say something about this. One thing I noticed is that while vtstcode6.4 has the file dynamic.F, the instructions don't call for dynamic.o to be added anywhere. Following the instructions in the web site without changes, the compiling terminates early. Is there a difference in the instructions from for vtstcode6.4? I had used makefile.include.intel_omp without changes with vasp6.4 successfully so I continued with this file. If there a different makefile is recommended let me know that too. Thanks!
Maria
p.s. Murrently Loaded Modules are below:
1) perl/5.34.1-gcc/9.5.0-threads 7) libpng/1.6.37-gcc/9.5.0 13) intel-oneapi-tbb/2021.6.0-oneapi/2022.1.0
2) sqlite/3.38.5-gcc/9.5.0 8) libgd/2.2.4-gcc/9.5.0 14) intel-oneapi-mkl/2022.1.0-oneapi/2022.1.0
3) qt/5.15.4-gcc/9.5.0 9) glib/2.72.1-gcc/9.5.0 15) intel-oneapi-mpi/2021.6.0-oneapi/2022.1.0
4) openssl/1.1.1o-gcc/9.5.0 10) cairo/1.16.0-gcc/9.5.0 16) intel-oneapi-compilers/2022.1.0-gcc/9.5.0
5) mesa/22.0.2-gcc/9.5.0 11) gnuplot/5.4.3-gcc/9.5.0 17) ucx/1.12.1-gcc/9.5.0-openmp
6) libxml2/2.9.13-gcc/9.5.0 12) openmpi/4.1.3-gcc/9.5.0-ucx 18) hdf5/1.12.2-gcc/9.5.0-openmpi/4.1.3-mpi
I compiled vasp6.4 on its own successfully and then followed the instructions in https://theory.cm.utexas.edu/vtsttools/ ... ation.html using the vtstcode6.4 directory of files though the instructions in the web site are for vtstcode6.3. Should there be a difference in instructions for 6.4? It would be great if the current web page could say something about this. One thing I noticed is that while vtstcode6.4 has the file dynamic.F, the instructions don't call for dynamic.o to be added anywhere. Following the instructions in the web site without changes, the compiling terminates early. Is there a difference in the instructions from for vtstcode6.4? I had used makefile.include.intel_omp without changes with vasp6.4 successfully so I continued with this file. If there a different makefile is recommended let me know that too. Thanks!
Maria
p.s. Murrently Loaded Modules are below:
1) perl/5.34.1-gcc/9.5.0-threads 7) libpng/1.6.37-gcc/9.5.0 13) intel-oneapi-tbb/2021.6.0-oneapi/2022.1.0
2) sqlite/3.38.5-gcc/9.5.0 8) libgd/2.2.4-gcc/9.5.0 14) intel-oneapi-mkl/2022.1.0-oneapi/2022.1.0
3) qt/5.15.4-gcc/9.5.0 9) glib/2.72.1-gcc/9.5.0 15) intel-oneapi-mpi/2021.6.0-oneapi/2022.1.0
4) openssl/1.1.1o-gcc/9.5.0 10) cairo/1.16.0-gcc/9.5.0 16) intel-oneapi-compilers/2022.1.0-gcc/9.5.0
5) mesa/22.0.2-gcc/9.5.0 11) gnuplot/5.4.3-gcc/9.5.0 17) ucx/1.12.1-gcc/9.5.0-openmp
6) libxml2/2.9.13-gcc/9.5.0 12) openmpi/4.1.3-gcc/9.5.0-ucx 18) hdf5/1.12.2-gcc/9.5.0-openmpi/4.1.3-mpi