raimis
commented
2 years ago @aqred1 could you list the installed packages:
conda listClosed aqred1 closed 2 years ago
raimis
commented
2 years ago @aqred1 could you list the installed packages:
conda list
aqred1
commented
2 years ago #
# Name Version Build Channel
_libgcc_mutex 0.1 conda_forge conda-forge
_openmp_mutex 4.5 1_llvm conda-forge
acemd3 3.5.0 cuda102_0 acellera
alsa-lib 1.2.3 h516909a_0 conda-forge
amberlite 16.0 pypi_0 pypi
ambertools 21.11 py39hc630cb1_0 conda-forge
amberutils 21.0 pypi_0 pypi
anaconda-client 1.8.0 py39h06a4308_0
argon2-cffi 21.1.0 py39h3811e60_0 conda-forge
arpack 3.7.0 hdefa2d7_2 conda-forge
astunparse 1.6.3 py_0
async_generator 1.10 pyhd3eb1b0_0
attrs 21.2.0 pyhd3eb1b0_0
backcall 0.2.0 pyhd3eb1b0_0
bhmm 0.6.3 py39h16ac069_1004 conda-forge
blas 2.112 openblas conda-forge
blas-devel 3.9.0 12_linux64_openblas conda-forge
bleach 4.1.0 pyhd8ed1ab_0 conda-forge
blosc 1.21.0 h9c3ff4c_0 conda-forge
boost 1.74.0 py39h5472131_3 conda-forge
boost-cpp 1.74.0 h312852a_4 conda-forge
brotli 1.0.9 he6710b0_2
brotlipy 0.7.0 py39h27cfd23_1003
bzip2 1.0.8 h7b6447c_0
c-ares 1.18.0 h7f98852_0 conda-forge
ca-certificates 2021.10.26 h06a4308_2
cached-property 1.5.2 py_0
cairo 1.16.0 hf32fb01_1
certifi 2021.10.8 py39hf3d152e_0 conda-forge
cffi 1.14.6 py39h400218f_0
charset-normalizer 2.0.7 pyhd8ed1ab_0 conda-forge
clyent 1.2.2 py39h06a4308_1
colorama 0.4.4 pyhd3eb1b0_0
conda 4.10.3 py39hf3d152e_2 conda-forge
conda-package-handling 1.7.3 py39h27cfd23_1
cryptography 35.0.0 py39h95dcef6_1 conda-forge
cudatoolkit 10.2.89 hfd86e86_1
curl 7.79.1 h2574ce0_1 conda-forge
cycler 0.10.0 py39h06a4308_0
cython 0.29.24 py39h295c915_0
dbus 1.13.18 hb2f20db_0
debugpy 1.4.1 py39h295c915_0
decorator 5.1.0 pyhd3eb1b0_0
deeptime 0.2.9 py39hde0f152_0 conda-forge
defusedxml 0.7.1 pyhd3eb1b0_0
dill 0.3.4 pyhd3eb1b0_0
entrypoints 0.3 py39h06a4308_0
et_xmlfile 1.1.0 py39h06a4308_0
expat 2.4.1 h2531618_2
fftw 3.3.10 nompi_h74d3f13_101 conda-forge
fontconfig 2.13.1 hba837de_1005 conda-forge
fonttools 4.27.1 py39h3811e60_0 conda-forge
freetype 2.10.4 h5ab3b9f_0
gawk 5.1.0 h7f98852_0 conda-forge
gettext 0.21.0 hf68c758_0
giflib 5.2.1 h7b6447c_0
glib 2.68.4 h9c3ff4c_0 conda-forge
glib-tools 2.68.4 h9c3ff4c_0 conda-forge
greenlet 1.1.2 py39he80948d_0 conda-forge
gsl 2.7 he838d99_0 conda-forge
gst-plugins-base 1.18.5 hf529b03_0 conda-forge
gstreamer 1.18.5 h76c114f_0 conda-forge
h5py 3.4.0 nompi_py39h7e08c79_101 conda-forge
hdf4 4.2.15 h10796ff_3 conda-forge
hdf5 1.12.1 nompi_h2750804_101 conda-forge
htmd 1.26.5 py39_0 acellera
htmd-deps 1.26.5 py39_0 acellera
htmd-pdb2pqr 2.1.1+htmd.14 py_0 acellera
icu 68.1 h2531618_0
idna 3.2 pyhd3eb1b0_0
importlib-metadata 4.8.1 py39h06a4308_0
importlib_metadata 4.8.1 hd3eb1b0_0
ipykernel 6.4.2 py39hef51801_0 conda-forge
ipython 7.28.0 py39hef51801_0 conda-forge
ipython_genutils 0.2.0 pyhd3eb1b0_1
ipywidgets 7.6.5 pyhd3eb1b0_1
jbig 2.1 hdba287a_0
jedi 0.18.0 py39h06a4308_1
jinja2 3.0.2 pyhd8ed1ab_0 conda-forge
joblib 1.1.0 pyhd8ed1ab_0 conda-forge
jobqueues 0.7.6 py39_0 acellera
jpeg 9d h7f8727e_0
jsonschema 4.1.2 pyhd8ed1ab_0 conda-forge
jupyter_client 7.0.6 pyhd8ed1ab_0 conda-forge
jupyter_console 6.4.0 pyhd3eb1b0_0
jupyter_core 4.9.0 py39hf3d152e_0 conda-forge
jupyterlab_pygments 0.1.2 py_0
jupyterlab_widgets 1.0.2 pyhd8ed1ab_0 conda-forge
kiwisolver 1.3.2 py39h1a9c180_0 conda-forge
krb5 1.19.2 hac12032_0
lcms2 2.12 h3be6417_0
ld_impl_linux-64 2.36.1 hea4e1c9_2 conda-forge
lerc 3.0 h9c3ff4c_0 conda-forge
libblas 3.9.0 12_linux64_openblas conda-forge
libcblas 3.9.0 12_linux64_openblas conda-forge
libclang 11.1.0 default_ha53f305_1 conda-forge
libcurl 7.79.1 h2574ce0_1 conda-forge
libdeflate 1.8 h7f8727e_5
libedit 3.1.20210714 h7f8727e_0
libev 4.33 h7f8727e_1
libevent 2.1.10 h9b69904_4 conda-forge
libffi 3.3 he6710b0_2
libgcc-ng 11.2.0 h1d223b6_11 conda-forge
libgfortran-ng 11.2.0 h69a702a_11 conda-forge
libgfortran5 11.2.0 h5c6108e_11 conda-forge
libglib 2.68.4 h3e27bee_0 conda-forge
libgomp 11.2.0 h1d223b6_11 conda-forge
libiconv 1.16 h516909a_0 conda-forge
liblapack 3.9.0 12_linux64_openblas conda-forge
liblapacke 3.9.0 12_linux64_openblas conda-forge
libllvm11 11.1.0 h3826bc1_0
libnetcdf 4.8.1 nompi_hb3fd0d9_101 conda-forge
libnghttp2 1.43.0 h812cca2_1 conda-forge
libogg 1.3.5 h27cfd23_1
libopenblas 0.3.18 pthreads_h8fe5266_0 conda-forge
libopus 1.3.1 h7b6447c_0
libpng 1.6.37 hbc83047_0
libpq 13.3 hd57d9b9_1 conda-forge
libsodium 1.0.18 h7b6447c_0
libssh2 1.10.0 ha56f1ee_2 conda-forge
libstdcxx-ng 11.2.0 he4da1e4_11 conda-forge
libtiff 4.3.0 h6f004c6_2 conda-forge
libuuid 2.32.1 h7f98852_1000 conda-forge
libvorbis 1.3.7 h7b6447c_0
libwebp 1.2.1 h3452ae3_0 conda-forge
libwebp-base 1.2.1 h7f98852_0 conda-forge
libxcb 1.14 h7b6447c_0
libxkbcommon 1.0.3 he3ba5ed_0 conda-forge
libxml2 2.9.12 h72842e0_0 conda-forge
libzip 1.8.0 h4de3113_1 conda-forge
libzlib 1.2.11 h36c2ea0_1013 conda-forge
llvm-openmp 12.0.1 h4bd325d_1 conda-forge
lz4-c 1.9.3 h295c915_1
lzo 2.10 h7b6447c_2
markupsafe 2.0.1 py39h27cfd23_0
matplotlib 3.4.3 py39h06a4308_0
matplotlib-base 3.4.3 py39hbbc1b5f_0
matplotlib-inline 0.1.3 pyhd8ed1ab_0 conda-forge
mdtraj 1.9.6 py39h138c130_1 conda-forge
mistune 0.8.4 py39h27cfd23_1000
mmpbsa-py 16.0 pypi_0 pypi
mock 4.0.3 pyhd3eb1b0_0
moleculekit 0.9.2 py39_0 acellera
msmtools 1.2.6 py39hce5d2b2_0 conda-forge
multiprocess 0.70.12.2 py39h7f8727e_0
munkres 1.1.4 py_0
mysql-common 8.0.27 ha770c72_0 conda-forge
mysql-libs 8.0.27 hfa10184_0 conda-forge
natsort 7.1.1 pyhd3eb1b0_0
nbclient 0.5.4 pyhd8ed1ab_0 conda-forge
nbconvert 6.2.0 py39hf3d152e_0 conda-forge
nbformat 5.1.3 pyhd3eb1b0_0
ncurses 6.2 he6710b0_1
nest-asyncio 1.5.1 pyhd3eb1b0_0
netcdf-fortran 4.5.3 nompi_h2b6e579_106 conda-forge
networkx 2.6.3 pyhd3eb1b0_0
nglview 3.0.3 pyh8a188c0_0 conda-forge
notebook 6.4.5 pyha770c72_0 conda-forge
nspr 4.30 h9c3ff4c_0 conda-forge
nss 3.69 hb5efdd6_1 conda-forge
numexpr 2.7.3 py39h4be448d_1
numpy 1.21.3 py39hdbf815f_0 conda-forge
ocl-icd 2.3.1 h7f98852_0 conda-forge
ocl-icd-system 1.0.0 1 conda-forge
olefile 0.46 pyhd3eb1b0_0
openbabel 3.1.1 py39hee2736e_2 conda-forge
openblas 0.3.18 pthreads_h4748800_0 conda-forge
openmm 7.6.0 py39h9717219_0 conda-forge
openpyxl 3.0.9 pyhd3eb1b0_0
openssl 1.1.1l h7f98852_0 conda-forge
packaging 21.0 pyhd3eb1b0_0
packmol 20.010 h86c2bf4_0 conda-forge
packmol-memgen 1.2.1rc0 pypi_0 pypi
pandas 1.3.4 py39hde0f152_0 conda-forge
pandoc 2.15 h7f98852_0 conda-forge
pandocfilters 1.5.0 pyhd8ed1ab_0 conda-forge
parmed 3.4.3 py39he80948d_0 conda-forge
parso 0.8.2 pyhd3eb1b0_0
pathos 0.2.8 pyhd8ed1ab_0 conda-forge
pcre 8.45 h295c915_0
pdb4amber 20.1 pypi_0 pypi
perl 5.32.1 1_h7f98852_perl5 conda-forge
pexpect 4.8.0 pyhd3eb1b0_3
pickleshare 0.7.5 pyhd3eb1b0_1003
pillow 8.4.0 py39h5aabda8_0
pint 0.18 pyhd8ed1ab_0 conda-forge
pip 21.3.1 pyhd8ed1ab_0 conda-forge
pixman 0.40.0 h7f8727e_1
plumed 2.7.2 nompi_h8de8e23_102 conda-forge
plumed2 2.3.3+htmd.4 4 acellera
pox 0.3.0 pyhd8ed1ab_0 conda-forge
ppft 1.6.6.4 pyhd8ed1ab_0 conda-forge
prometheus_client 0.11.0 pyhd3eb1b0_0
prompt-toolkit 3.0.21 pyha770c72_0 conda-forge
prompt_toolkit 3.0.21 hd8ed1ab_0 conda-forge
propka 3.1.8 py_0 acellera
protocolinterface 0.3.0 py_0 acellera
psfgen 1.6.9 0 acellera
psutil 5.8.0 py39h27cfd23_1
ptyprocess 0.7.0 pyhd3eb1b0_2
pycairo 1.20.1 py39hedcb9fc_0 conda-forge
pycosat 0.6.3 py39h27cfd23_0
pycparser 2.20 py_2
pyemma 2.5.9 py39hde0f152_0 conda-forge
pygments 2.10.0 pyhd3eb1b0_0
pyopenssl 21.0.0 pyhd8ed1ab_0 conda-forge
pyparsing 3.0.1 pyhd8ed1ab_1 conda-forge
pyqt 5.12.3 py39hf3d152e_7 conda-forge
pyqt-impl 5.12.3 py39h0fcd23e_7 conda-forge
pyqt5-sip 4.19.18 py39he80948d_7 conda-forge
pyqtchart 5.12 py39h0fcd23e_7 conda-forge
pyqtwebengine 5.12.1 py39h0fcd23e_7 conda-forge
pyrsistent 0.18.0 py39h7f8727e_0
pysocks 1.7.1 py39h06a4308_0
pytables 3.6.1 py39h2669a42_4 conda-forge
python 3.9.7 h12debd9_1
python-dateutil 2.8.2 pyhd3eb1b0_0
python_abi 3.9 2_cp39 conda-forge
pytraj 2.0.6 pypi_0 pypi
pytz 2021.3 pyhd3eb1b0_0
pyyaml 6.0 py39h3811e60_0 conda-forge
pyzmq 22.3.0 py39h37b5a0c_0 conda-forge
qt 5.12.9 hda022c4_4 conda-forge
rdkit 2021.09.2 py39hccf6a74_0 conda-forge
readline 8.1 h27cfd23_0
reportlab 3.5.68 py39he59360d_0 conda-forge
requests 2.26.0 pyhd3eb1b0_0
ruamel_yaml 0.15.100 py39h27cfd23_0
sander 16.0 pypi_0 pypi
scikit-learn 1.0.1 py39h7c5d8c9_1 conda-forge
scipy 1.7.1 py39hee8e79c_0 conda-forge
send2trash 1.8.0 pyhd3eb1b0_1
setuptools 58.2.0 py39hf3d152e_0 conda-forge
six 1.16.0 pyhd3eb1b0_0
snappy 1.1.8 he6710b0_0
sqlalchemy 1.4.26 py39h3811e60_0 conda-forge
sqlite 3.36.0 hc218d9a_0
terminado 0.12.1 py39hf3d152e_0 conda-forge
testpath 0.5.0 pyhd3eb1b0_0
threadpoolctl 3.0.0 pyh8a188c0_0 conda-forge
tk 8.6.11 h1ccaba5_0
tornado 6.1 py39h27cfd23_0
tqdm 4.62.3 pyhd8ed1ab_0 conda-forge
traitlets 5.1.1 pyhd8ed1ab_0 conda-forge
tzdata 2021e hda174b7_0
urllib3 1.26.7 pyhd3eb1b0_0
vina 1.2.2 py39hc76a25d_0 conda-forge
wcwidth 0.2.5 pyhd3eb1b0_0
webencodings 0.5.1 py39h06a4308_1
wheel 0.37.0 pyhd3eb1b0_1
widgetsnbextension 3.5.1 py39h06a4308_0
xdrfile 1.1.4 h7f98852_0 conda-forge
xorg-kbproto 1.0.7 h7f98852_1002 conda-forge
xorg-libice 1.0.10 h7f98852_0 conda-forge
xorg-libsm 1.2.3 hd9c2040_1000 conda-forge
xorg-libx11 1.7.2 h7f98852_0 conda-forge
xorg-libxext 1.3.4 h7f98852_1 conda-forge
xorg-libxt 1.2.1 h7f98852_2 conda-forge
xorg-xextproto 7.3.0 h7f98852_1002 conda-forge
xorg-xproto 7.0.31 h27cfd23_1007
xz 5.2.5 h7b6447c_0
yaml 0.2.5 h7b6447c_0
zeromq 4.3.4 h2531618_0
zipp 3.6.0 pyhd3eb1b0_0
zlib 1.2.11 h36c2ea0_1013 conda-forge
zstd 1.5.0 ha95c52a_0 conda-forge@aqred1 which GPUs do you have?
nvidia-smi -LGPU 0: NVIDIA GeForce RTX 3090 (UUID: GPU-d9fc08fd-2d09-a6c7-db1b-58bf25569568)
GPU 1: NVIDIA GeForce RTX 3090 (UUID: GPU-2fe1a41a-cc62-3662-d942-e2346118327a)Your version of cudatoolkit is 10.2. The minimum version for the Ampere cards is 11.
conda install -c conda-forge -c acellera acemd3 cudatoolkit=11.2That worked. Very helpful, thanks.
Hi,
Running acemd3 on the latest version produces the following error:
Error compiling program: nvrtc: error: invalid value for --gpu-architecture (-arch)These are the specs (other processes running at the moment):I could not find any info online, maybe you could point me towards the right direction. Best