Re: [easybuild] Troubles with PySCF

El jue, 3 jun 2021 a las 16:06, Kenneth Hoste () escribió: > On 03/06/2021 20:46, Agustín Aucar wrote: > > Dear Kenneth, > > > > Thank you so much for your kind reply. > > > > > > El jue, 3 jun 2021 a las 15:18, Kenneth Hoste ( > <mailto:kenneth

Re: [easybuild] Troubles with PySCF

h "eb --robot". > OK. Then, I will remove all *.lua files (from the 36 modules, including *foss* and *GCCcore*), and then reinstall all of them but from a slave node. I will report my results. Thank you for your valuable advice! Agustín > regards, > > Kenneth > > On 0

Re: [easybuild] Troubles with PySCF

2.0-GCCcore-10.2.018) numlib/ScaLAPACK/2.1.0-gompi-2020b 27) lang/Python/3.8.6-GCCcore-10.2.0 36) chem/PySCF/2.0.0a-foss-2020b-Python-3.8.6 Thank you in advance for any help, Agustín El jue, 3 jun 2021 a las 8:03, Agustín Aucar () escribió: > Dear Åke and Kenneth,, > > Thank you

Re: [easybuild] Troubles with PySCF

en doing so, I cannot run the code in master (as expected) but I can neither run it in slaves... regards, > > Kenneth > Thank you for your help! Agustín > On 02/06/2021 22:20, Agustín Aucar wrote: > > Dear George, > > > > Thanks for your response. A few days ago,

Re: [easybuild] Troubles with PySCF

software on the > "older" cpu (i.e. the "slave" in your case) > > G. > > > George Tsouloupas, PhD > HPC Facility Technical Director > The Cyprus Institute > tel: +357 22208688 > > On 6/2/21 4:22 PM, Agustín Aucar wrote: > > Dear EasyBuild exp

[easybuild] Troubles with PySCF

t -mavx -mavx2' " configopts += "-DCMAKE_C_FLAGS='-march=native -mssse3 -mfma -mcx16 -msse4.1 -msse4.2 -mpopcnt -mavx -mavx2' " configopts += "-DCMAKE_CXX_FLAGS='-march=native -mssse3 -mfma -mcx16 -msse4.1 -msse4.2 -mpopcnt -mavx -mavx2' " configopts += "-DCMAKE_FORTRAN_FLAGS='-marc