Regression Test Errors during Gromacs Compilation

If you are compiling Gromacs like Compiling Gromacs-2019.3 with Intel MKL and CUDA and encounter errors similar to the ones below:

Downloading: -- [download 100% complete] CMake Error at tests/CMakeLists.txt:57 (message): error: downloading '' failed status_code: 7 status_string: 

"Couldn't connect to server" log: Trying TCP_NODELAY set Connected to ( port 80 (#0) GET /download/regressiontests-2020.3.tar.gz HTTP/1.1 Host: User-Agent: curl/7.54.1 Accept: */* HTTP/1.1 302 Found Date: Mon, 28 Dec 2020 02:26:13 GMT Server: Apache/2.4.18 (Ubuntu) Location: Content-Length: 335 Content-

Type: text/html; charset=iso-8859-1 Ignoring the response-body [335 bytes data] Connection #0 to host left intact Issue another request to this URL: '' Trying TCP_NODELAY set 

Connected to ( port 21 (#1) 220 Welcome to the GROMACS FTP service. USER anonymous 331 Please specify the password. PASS 230 Login successful. PWD 257 "/" is the current directory Entry path is '/' CWD regressiontests ftp_perform ends with SECONDARY: 0 250 Directory successfully changed. ..... ..... Connecting to ( port 10087 connect to port 21 failed: Connection timed out Failed to connect to port 21: Connection timed out Closing connection 1

To workaround,

Step 1: Download the Relevant Test from

Step 2: Untar the regression test to the Gromacs Source Directory

% tar -zxvf  egressiontests-2019.6.tar.gz

Step 3: Create a script file

% touch


To see the whole makefile, see

CC=mpicc CXX=mpicxx cmake .. -DCMAKE_C_COMPILER=mpicc -DCMAKE_CXX_COMPILER=mpicxx -DGMX_MPI=on -DGMX_FFT_LIBRARY=mkl \
-DCMAKE_INSTALL_PREFIX=/usr/local/gromacs-2019.3_intel18_mkl_cuda11.1 -DREGRESSIONTEST_DOWNLOAD=OFF -DREGRESSIONTEST_PATH=../regressiontests-2019.6 \
-DCMAKE_C_FLAGS:STRING="-cc=icc -O3 -xHost -ip" \
-DCMAKE_CXX_FLAGS:STRING="-cxx=icpc -O3 -xHost -ip -I/usr/local/intel/2018u3/compilers_and_libraries_2018.3.222/linux/mpi/intel64/include/" \
-DGMX_GPU=on \
-DCUDA_TOOLKIT_ROOT_DIR=/usr/local/cuda-10.1 \


Leave a Reply

Fill in your details below or click an icon to log in: Logo

You are commenting using your account. Log Out /  Change )

Google photo

You are commenting using your Google account. Log Out /  Change )

Twitter picture

You are commenting using your Twitter account. Log Out /  Change )

Facebook photo

You are commenting using your Facebook account. Log Out /  Change )

Connecting to %s

This site uses Akismet to reduce spam. Learn how your comment data is processed.