fix $ expansion

Dockerfile

@@ -10,7 +10,7 @@ V=2024.5
 CMAKE=cmake
 ## GROMACS
 cd /opt
-wget -q -O - https://ftp.gromacs.org/gromacs/gromacs-${V}.tar.gz | tar xzvf -
+wget -q -O - https://ftp.gromacs.org/gromacs/gromacs-\${V}.tar.gz | tar xzvf -
 cd gromacs-2024.5
 mkdir build
 cd build
@@ -26,42 +26,42 @@ cmake ../ -DCUDA_TOOLKIT_ROOT_DIR=/usr/local/cuda-12.8  -DGMX_GPU=CUDA  \
 make -j24 CXXFLAGS="-O3"
 make install 
 
-D=/usr/local/gromacs/${V}-openmpi-cuda-12.8.0_570.86.10
+D=/usr/local/gromacs/\${V}-openmpi-cuda-12.8.0_570.86.10
 
 _build_serial() {
-if [ $# -eq 1 ]; then
+if [ \$# -eq 1 ]; then
 OPT=$1
 else
 exit 1
 fi
-mkdir serial-single-precision-${OPT} || :
-(cd serial-single-precision-${OPT} && \
+mkdir serial-single-precision-\${OPT} || :
+(cd serial-single-precision-\${OPT} && \
 dpkg -l > dpkg-l
 printenv > printenv 
-${CMAKE} .. \
+\${CMAKE} .. \
 -DGMX_BUILD_OWN_FFTW=ON \
 -DREGRESSIONTEST_DOWNLOAD=ON \
--DGMX_SIMD=${OPT} \
--DCMAKE_INSTALL_PREFIX=${D}/serial/single-precision-${OPT}
+-DGMX_SIMD=\${OPT} \
+-DCMAKE_INSTALL_PREFIX=\${D}/serial/single-precision-\${OPT}
 nice make -j 16
 make check || :
 make install
-) 2>&1 | tee -a serial-single-precision-${OPT}.`date '+%Y-%m-%d_%H%M'`
+) 2>&1 | tee -a serial-single-precision-\${OPT}.`date '+%Y-%m-%d_%H%M'`
 
 }
 
 _build_mdrun() {
-if [ $# -eq 1 ]; then
-OPT=$1
+if [ \$# -eq 1 ]; then
+OPT=\$1
 else
 exit 1
 fi
-mkdir mdrun-only-single-precision-openmpi-cuda-12.8.0_570.86.10-${OPT} || :
-(cd mdrun-only-single-precision-openmpi-cuda-12.8.0_570.86.10-${OPT} && \
+mkdir mdrun-only-single-precision-openmpi-cuda-12.8.0_570.86.10-\${OPT} || :
+(cd mdrun-only-single-precision-openmpi-cuda-12.8.0_570.86.10-\${OPT} && \
 export CUDACXX=/usr/local/cuda-12.8/bin/nvcc
 dpkg -l > dpkg-l
 printenv > printenv 
-${CMAKE} .. \
+\${CMAKE} .. \
 -DCMAKE_CXX_COMPILER=mpicxx -DCMAKE_C_COMPILER=mpicc \
 -DGMX_OPENMP=ON -DGMX_MPI=ON -DGMX_THREAD_MPI=OFF \
 -DBUILD_SHARED_LIBS=ON \
@@ -69,20 +69,20 @@ ${CMAKE} .. \
 -DCUDA_TOOLKIT_ROOT_DIR=/usr/local/cuda-12.8 \
 -DGMX_BUILD_MDRUN_ONLY=ON \
 -DGMX_GPU=CUDA \
--DGMX_SIMD=${OPT} \
--DCMAKE_INSTALL_PREFIX=${D}/mdrun-only/single-precision-openmpi-cuda-12.8.0_570.86.10-${OPT}
+-DGMX_SIMD=\${OPT} \
+-DCMAKE_INSTALL_PREFIX=\${D}/mdrun-only/single-precision-openmpi-cuda-12.8.0_570.86.10-\${OPT}
 
 nice make -j 16 && \
 make install
 
-) 2>&1 | tee -a single-precision-openmpi-cuda-12.8.0_570.86.10-${OPT}.`date '+%Y-%m-%d_%H%M'`
+) 2>&1 | tee -a single-precision-openmpi-cuda-12.8.0_570.86.10-\${OPT}.`date '+%Y-%m-%d_%H%M'`
 }
 
 _default_build() {
 for i in SSE4.1 AVX_256 AVX2_256 AVX_512
 do 
-_build_serial $i
-_build_mdrun $i
+_build_serial \$i
+_build_mdrun \$i
 done
 }
 
@@ -101,20 +101,20 @@ apt-get clean
 #		echo first argument must be one of
 #		echo native
 #		echo or
-#		(cd /usr/local/gromacs/${V}-openmpi-cuda-12.8.0_570.86.10/ && /bin/ls -1d  */*)
+#		(cd /usr/local/gromacs/\${V}-openmpi-cuda-12.8.0_570.86.10/ && /bin/ls -1d  */*)
 #		exit 1
 #	}
-#	if [ $# -ge 1 ]; then
-#		if [ "$1" = "native" ]; then
+#	if [ \$# -ge 1 ]; then
+#		if [ "\$1" = "native" ]; then
 #			. /usr/local/gromacs-2024.5-openmpi-cuda12.8-native/bin/GMXRC.bash
 #		else
-#			if [ ! -d /usr/local/gromacs/${V}-openmpi-cuda-12.8.0_570.86.10/$1 ] ; then
+#			if [ ! -d /usr/local/gromacs/\${V}-openmpi-cuda-12.8.0_570.86.10/\$1 ] ; then
 #				_usage
 #			fi
-#			ls -l /usr/local/gromacs/${V}-openmpi-cuda-12.8.0_570.86.10/$1/bin/GMXRC.bash
-#			. /usr/local/gromacs/${V}-openmpi-cuda-12.8.0_570.86.10/$1/bin/GMXRC.bash
+#			ls -l /usr/local/gromacs/\${V}-openmpi-cuda-12.8.0_570.86.10/\$1/bin/GMXRC.bash
+#			. /usr/local/gromacs/\${V}-openmpi-cuda-12.8.0_570.86.10/\$1/bin/GMXRC.bash
 #		fi
 #	shift
-#	eval "$@"
+#	eval "\$@"
 #	fi
 EOF