heatherkellyucl
heatherkellyucl
Status: our buildscript was still giving us an error at: ``` mpiifort -assume bscc -O3 -g -ip -nofor-main -I/tmp/yambo-build.yDKXYTLnBN/yambo-5.2.0/include -I/tmp/yambo-build.yDKXYTLnBN/yambo-5.2.0/include/headers/common -I/tmp/yambo-build.yDKXYTLnBN/yambo-5.2.0/include/headers/parser -I/tmp/yambo-build.yDKXYTLnBN/yambo-5.2.0/lib/yambo/Ydriver/include -I/tmp/yambo-build.yDKXYTLnBN/yambo-5.2.0/include/driver -I/tmp/yambo-build.yDKXYTLnBN/yambo-5.2.0/include/version -I/tmp/yambo-build.yDKXYTLnBN/yambo-5.2.0/lib/external/intel/mpiifort/include/ -I/shared/ucl/apps/NetCDF-fortran/4.6.1-intel-2022//include -I/shared/ucl/apps/NetCDF/4.9.2-intel-2022//include -I/shared/ucl/apps/HDF/5-1.12.3/impi/intel-2022//include -I/shared/ucl/apps/libxc/6.2.2/intel-2022//include -I/tmp/yambo-build.yDKXYTLnBN/yambo-5.2.0/lib/yambo/Ydriver/include...
If using current stack, will need `compilers/nvidia/hpc-sdk/22.3` not 22.9 for GPU version as issues with > 22.7. https://github.com/TinkerTools/tinker-hp https://github.com/TinkerTools/tinker-hp/blob/master/GPU/Prerequisites.md Spack has Tinker but not Tinker-HP presently.
Attempting my own install to see what the issue is in the OOD desktop. I have the license server info. ``` tar -xvf Schrodinger_Suites_2024-2_Linux-x86_64.tar Schrodinger_Suites_2024-2_Linux-x86_64/INSTALL ``` That runs an interactive...
When sshed in with `-X`. ``` module load libxkbcommon/1.5.0 module load xcb-util/0.4.0 module load xorg-utils utilities/configure ``` Takes a long time to bring up the GUI. Some warnings (OS X,...
Still on the login node, with modules as above, if I launch maestro I do get the GUI to start with, but then froze and exits with error: ``` [cceahke@login13...
``` maestro -I Run but display information such as the X Visual at startup maestro -SGL Run with the Schrodinger-supplied OpenGL library (default is to use the system OpenGL library)...
Got an OOD instance with a GPU on a type-E node. `$SCHRODINGER/maestro -SGL` takes a lot longer to load, but fails in exactly the same way. (Still need to use...
Installation info: https://github.com/cli/cli#installation Is in Spack, so we should wait for this term's Spack evaluation to complete. There are precompiled Linux binaries available to install in your home if people...
(Get the .tar.gz not the .rpm)
Where we were: `lmutil` on Myriad can see the license server (have somewhat redacted output), https://ucl-arc.slack.com/archives/C52E4SZ1R/p1712844705301799?thread_ts=1699894281.132709&cid=C52E4SZ1R ``` /shared/ucl/apps/Matlab/R2018b/full/etc/glnxa64/lmutil lmstat -a -c lmutil - Copyright (c) 1989-2017 Flexera Software LLC. All...