From: Cezary Czaplewski Date: Fri, 3 Mar 2017 13:32:49 +0000 (+0100) Subject: ctest multichain X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=commitdiff_plain;h=e93f349536ec939eb4399c65cec887af423a4eec;p=unres.git ctest multichain not finished, many failed tests --- diff --git a/ctest/prota_unres_energy_check_mult.sh b/ctest/prota_unres_energy_check_mult.sh new file mode 100755 index 0000000..4316c07 --- /dev/null +++ b/ctest/prota_unres_energy_check_mult.sh @@ -0,0 +1,325 @@ +#!/bin/bash +# +# Writen by Dawid Jagieła and Adam Sieradzan +# and Cezary Czaplewski +# +# +#---------------------------------------- +# variables + +if [[ "$2" =~ "MPI" ]]; then + file=$1.out_GB000 + file_stat=$1_GB000.stat +else + file=$1.out_GB # Output file to search energy value from + file_stat=$1_GB.stat +fi + +if [ "$1" == "prota_ENE" ]; then + extremediff="10000.0" # extreme energy difference, comething went terribly wrong + expectenergy="145.1742" # - expected total energy + cutoffdiff="0.01" # energy cutoff variation - more then this rises warning +elif [ "$1" == "prota_MIN_CART" ]; then + extremediff="10.0" # extreme energy difference, comething went terribly wrong + expectenergy="158.3680" # - expected total energy + cutoffdiff="0.1" # energy cutoff variation - more then this rises warning + + sumsl_return=`grep SUMSL $file|awk '{print $4}'` + echo 'SUMSL return code' $sumsl_return + if [ "$sumsl_return" != "4" ]; then + echo 'ERROR = SUMSL return code' $sumsl_return 'is not 4' + exit 1 + fi +elif [ "$1" == "1l2y_MIN_INT" ]; then + extremediff="10.0" # extreme energy difference, comething went terribly wrong + expectenergy="-47.88137" # expected total energy + cutoffdiff="0.1" # energy cutoff variation - more then this rises warning + + sumsl_return=`grep SUMSL $file|awk '{print $4}'` + echo 'SUMSL return code' $sumsl_return + if [ "$sumsl_return" != "4" ]; then + echo 'ERROR = SUMSL return code' $sumsl_return 'is not 4' + exit 1 + fi +elif [ "$1" == "1l2y_MIN_REGULAR_INT" ]; then + extremediff="10.0" # extreme energy difference, comething went terribly wrong + expectenergy="47.55" # expected total energy +# +# something wrong with REGULAR and sometimes gives code 8 and different energy +# for now 8 is only warning and cutoffdiff is large +# + cutoffdiff="6.0" # energy cutoff variation - more then this rises warning + + sumsl_return=`grep "SUMSL return code:" $file|awk '{print $4}'` + echo 'SUMSL return code' $sumsl_return + if [ "$sumsl_return" != "4" ]; then + echo 'WARNING = SUMSL return code' $sumsl_return 'is not 4' + fi + +elif [ "$1" == "1l2y_micro" ]; then + refe="74.2623" + stat=`awk '{if ( $1 != "#" ) {n++;a=a+$5;a2=a2+$5^2}}END{print a/n,sqrt((a2-a^2/n)/n)}' $file_stat` + array=(${stat// / }) + echo 'average total energy ' ${array[0]} + echo 'standard deviation ' ${array[1]} + if [ `echo "a=${array[0]}-${refe};if(0>a)a*=-1;a>5.0"|bc -l` != "0" ]; then + echo 'difference ' `echo "a=${array[0]}-${refe};if(0>a)a*=-1;a"|bc -l` "from reference ave etot ${refe} greater than 5.0" + exit 1 + elif [ `echo "a=${array[1]};a>0.15"|bc -l` != "0" ]; then + echo 'standard deviation greater than 0.15' + exit 1 + else + exit 0 + fi +elif [ "$1" == "1L2Y_L" ] || [ "$1" == "1L2Y_NH" ]; then + if [ ! -s $file_stat ]; then + echo 'FATAL error - stat file empty' + exit 2 + fi + chi2=`./matplotlib_fit_hist.py $file_stat 111` + echo 'Chi2 for fitting theoretical temperature distribution ' ${chi2} + echo "`pwd`/${file_stat}.png" + + if [ `echo "a=${chi2};a>0.001"|bc -l` != "0" ]; then + echo 'chi2 greater than 0.001' + exit 1 + else + exit 0 + fi +elif [ "$1" == "1L2Y_B" ]; then + if [ ! -s $file_stat ]; then + echo 'FATAL error - stat file empty' + exit 2 + fi + chi2=`./matplotlib_fit_hist.py $file_stat 111` + echo 'Chi2 for fitting theoretical temperature distribution ' ${chi2} + echo "`pwd`/${file_stat}.png" + + if [ `echo "a=${chi2};a>0.01"|bc -l` != "0" ]; then + echo 'chi2 greater than 0.01' + exit 1 + else + exit 0 + fi + + +elif [ "$1" == "1L2Y_remd" ]; then + rm -rf remd_all.stat + tail -q -n +1000 1L2Y_remd*.stat >remd_all.stat + if [ ! -s remd_all.stat ]; then + echo 'FATAL error - stat files empty' + exit 2 + fi + ./matplotlib_hist.py + + echo "`pwd`/1L2Y_remd_ene_hist.png" + echo "`pwd`/1L2Y_remd_Tene.png" + grep ACC 1L2Y_remd.out_GB000 |tail -7 + exchange=`grep ACC 1L2Y_remd.out_GB000 |tail -7|awk '{a=a+$4}END{print a/NR}'` + echo "average exchange = ${exchange}" + if [ `echo "a=${exchange};a<0.2"|bc -l` != "0" ]; then + echo 'ERROR average exchange smaller than 0.2' + exit 1 + else + exit 0 + fi + +elif [ "$1" == "1DKZcut-ber" ]; then + chi2=`./matplotlib_fit_hist.py $file_stat 519` + echo 'Chi2 for fitting theoretical temperature distribution ' ${chi2} + echo "`pwd`/${file_stat}.png" + + if [ `echo "a=${chi2};a>0.01"|bc -l` != "0" ]; then + echo 'chi2 greater than 0.01' + exit 1 + else + exit 0 + fi + +elif [ "$1" == "1DKZcut-lang" ]; then + chi2=`./matplotlib_fit_hist.py $file_stat 519` + echo 'Chi2 for fitting theoretical temperature distribution ' ${chi2} + echo "`pwd`/${file_stat}.png" + + if [ `echo "a=${chi2};a>0.001"|bc -l` != "0" ]; then + echo 'chi2 greater than 0.001' + exit 1 + else + exit 0 + fi + +elif [ "$1" == "1DKZcut-min" ]; then + extremediff="10.0" # extreme energy difference, comething went terribly wrong + expectenergy="332.1213" # - expected total energy + cutoffdiff="3.0" # energy cutoff variation - more then this rises warning + + sumsl_return=`grep SUMSL $file|awk '{print $4}'` + echo 'SUMSL return code' $sumsl_return + if [ "$sumsl_return" != "4" ]; then + echo 'ERROR = SUMSL return code' $sumsl_return 'is not 4' + echo 'but not failing this test, it is known problem with esccor' +# exit 1 + fi + +elif [ "$1" == "1DKZcut-ene" ]; then + extremediff="10000.0" # extreme energy difference, comething went terribly wrong + expectenergy="-452.4430" # - expected total energy + cutoffdiff="0.01" # energy cutoff variation - more then this rises warning + +elif [ "$1" == "1DKZcut-micro" ]; then + refe="-173.573" + stat=`awk '{if ( $1 != "#" ) {n++;a=a+$5;a2=a2+$5^2}}END{print a/n,sqrt((a2-a^2/n)/n)}' $file_stat` + array=(${stat// / }) + echo 'average total energy ' ${array[0]} + echo 'standard deviation ' ${array[1]} + if [ `echo "a=${array[0]}-(${refe});if(0>a)a*=-1;a>5.0"|bc -l` != "0" ]; then + echo 'difference ' `echo "a=${array[0]}-${refe};if(0>a)a*=-1;a"|bc -l` "from reference ave etot ${refe} greater than 5.0" + exit 1 + elif [ `echo "a=${array[1]};a>0.005"|bc -l` != "0" ]; then + echo 'standard deviation greater than 0.005' + exit 1 + else + exit 0 + fi + +elif [ "$1" == "1ei0_min" ]; then + extremediff="10.0" # extreme energy difference, comething went terribly wrong + expectenergy="151.3218" # - expected total energy + cutoffdiff="6.0" # energy cutoff variation - more then this rises warning + + refe="134.8382" + startene=`grep ETOT $file|head -1| awk '{print $2*1.0}'` + echo "initial energy=${startene} reference=${refe}" + if [ `echo "a=${startene}-(${refe});if(0>a)a*=-1;a>0.01"|bc -l` != "0" ]; then + echo 'difference ' `echo "a=${startene}-${refe};if(0>a)a*=-1;a"|bc -l` "from reference etot ${refe} greater than 0.01" + exit 1 + fi + + sumsl_return=`grep SUMSL $file|awk '{print $4}'` + echo 'SUMSL return code' $sumsl_return + if [ "$sumsl_return" != "4" ]; then + echo 'ERROR = SUMSL return code' $sumsl_return 'is not 4' + echo 'but not failing this test, it is known problem with dissulfides' +# exit 1 + fi + +elif [ "$1" == "prota_CHECKGRAD" ] || [ "$1" == "1DKZcut-checkgrad" ] || [ "$1" == "checkgrad_dfa" ] ; then + diff=`gawk -f checkgrad.awk $file |grep 'Largest abs(1-numerical/analytical)='|awk '{printf "%15.10f",$3}'` + gawk -f checkgrad.awk $file + + if [ `echo "a=${diff};a>0.0003"|bc -l` != "0" ]; then + echo 'ERROR largest abs(1-numerical/analytical)' ${diff} + echo ' greater than 0.0003' + exit 1 + else + exit 0 + fi + +elif [ "$1" == "Ts866_checkgrad_full" ] ; then + diff=`gawk -f checkgrad.awk $file |grep 'Largest abs(1-numerical/analytical)='|awk '{printf "%15.10f",$3}'` + gawk -f checkgrad.awk $file + + exit_error=0 + ene=`grep ETOT $file|head -1| awk '{print $2*1.0}'` + hene=`grep H_CONS $file|head -1| awk '{print $2*1.0}'` + + ene_ref=3132.980 + hene_ref=1878.060 + + echo "ETOT= " ${ene} " reference= " ${ene_ref} + if [ `echo "a=${ene}-(${ene_ref});if(0>a)a*=-1;a>0.01"|bc -l` != "0" ]; then + echo 'difference ' `echo "a=${ene}-${ene_ref};if(0>a)a*=-1;a"|bc -l` "from reference etot ${ene_ref} greater than 0.01" + exit_error=1 + fi + + echo "H_CONS= " ${hene} " reference= " ${hene_ref} + if [ `echo "a=${hene}-(${hene_ref});if(0>a)a*=-1;a>0.01"|bc -l` != "0" ]; then + echo 'difference ' `echo "a=${hene}-${hene_ref};if(0>a)a*=-1;a"|bc -l` "from reference etot ${hene_ref} greater than 0.01" + exit_error=1 + fi + + + if [ `echo "a=${diff};a>0.0020"|bc -l` != "0" ]; then + echo 'ERROR largest abs(1-numerical/analytical)' ${diff} + echo ' greater than 0.0020' + exit_error=1 + fi + + if [ "${exit_error}" == "1" ]; then + exit 1 + else + exit 0 + fi + + +elif [ "$1" == "remd_dfa" ]; then + rm -rf remd_all.stat + tail -q -n +100 remd_dfa*.stat >remd_all.stat + if [ ! -s remd_all.stat ]; then + echo 'FATAL error - stat files empty' + exit 2 + fi + ./matplotlib_hist.py + + echo "`pwd`/1L2Y_remd_ene_hist.png" + echo "`pwd`/1L2Y_remd_Tene.png" + grep ACC remd_dfa.out_GB000 |tail -7 + exchange=`grep ACC remd_dfa.out_GB000 |tail -7|awk '{a=a+$4}END{print a/NR}'` + echo "average exchange = ${exchange}" + if [ `echo "a=${exchange};a<0.1"|bc -l` != "0" ]; then + echo 'ERROR average exchange smaller than 0.1' + exit 1 + else + exit 0 + fi + + +else + exit 1 +fi + + + +function floating(){ + echo $1 | sed -e 's/[eE]+/*10^/' +} + +#--------------------------------------------------------------------------- +# MAIN CODE +#--------------------------------------------------------------------------- + +# Check if file exist +if [ ! -f $file ]; then + echo "CRITICAL: out file do not exist" + exit 2 +fi + +# Check if energy value is not a number +grepene=`grep ETOT $file|tail -1| awk '{print $2}'` +if [[ $grepene == "NaN" ]]; then + echo "CRITICAL: energy is NaN" + exit 2 +fi + +# Check if energy value is extremely different from expected +blaene=`floating $grepene` +myene=`echo $blaene |bc` +diff=`echo $myene"+("$expectenergy")"|bc` +absdiff=`echo $diff| sed 's/-//'` + +true1=`echo "$absdiff >= $extremediff"|bc` +if [ $true1 -eq 1 ]; then + echo "CRITICAL: energy is loo large $absdiff, ene= $myene" + exit 2 +fi + +# Check if Energy value is as expected +true2=`echo "$absdiff<=$cutoffdiff"|bc` +if [ $true2 -eq 1 ]; then + echo "OK: absdiff= $absdiff, ene= $myene" + exit 0 +else + echo "WARNING: energy is somewhat different $absdiff, ene= $myene" + exit 1 +fi + diff --git a/source/unres/src_MD-M/CMakeLists.txt b/source/unres/src_MD-M/CMakeLists.txt index 0e602c0..d9e19e9 100644 --- a/source/unres/src_MD-M/CMakeLists.txt +++ b/source/unres/src_MD-M/CMakeLists.txt @@ -226,6 +226,10 @@ elseif (Fortran_COMPILER_NAME STREQUAL "f95") elseif (Fortran_COMPILER_NAME STREQUAL "gfortran") # Add old gfortran flags set(CPPFLAGS "${CPPFLAGS} -DG77") +elseif (Fortran_COMPILER_NAME STREQUAL "pgf90") + set(CPPFLAGS "${CPPFLAGS} -DPGI") + FILE(COPY ${CMAKE_SOURCE_DIR}/source/lib/isnan_pgi.f DESTINATION ${CMAKE_CURRENT_BINARY_DIR} ) + list(APPEND UNRES_MDM_SRC0 ${CMAKE_CURRENT_BINARY_DIR}/isnan_pgi.f) endif (Fortran_COMPILER_NAME STREQUAL "ifort") @@ -456,7 +460,7 @@ FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1DKZcut-micro.inp FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1DKZcut-min.inp DESTINATION ${CMAKE_CURRENT_BINARY_DIR} ) -FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_unres_energy_check.sh +FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_unres_energy_check_mult.sh DESTINATION ${CMAKE_CURRENT_BINARY_DIR} FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE ) @@ -471,6 +475,17 @@ FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/matplotlib_hist.py FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE ) +FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/checkgrad.awk + DESTINATION ${CMAKE_CURRENT_BINARY_DIR} ) + +FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_CHECKGRAD.inp + DESTINATION ${CMAKE_CURRENT_BINARY_DIR} ) + +FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1DKZcut-checkgrad.inp + DESTINATION ${CMAKE_CURRENT_BINARY_DIR} ) + +FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/homology_mult/ + DESTINATION ${CMAKE_CURRENT_BINARY_DIR} FILES_MATCHING PATTERN "*" ) #========================================= @@ -486,23 +501,24 @@ export PREFIX=$1 UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN} #----------------------------------------------------------------------------- DD=${CMAKE_SOURCE_DIR}/PARAM -export BONDPAR=$DD/bond_AM1.parm -export THETPAR=$DD/theta_abinitio.parm -export ROTPAR=$DD/rotamers_AM1_aura.10022007.parm -export TORPAR=$DD/torsion_631Gdp.parm -export TORDPAR=$DD/torsion_double_631Gdp.parm -export ELEPAR=$DD/electr_631Gdp.parm -export SIDEPAR=$DD/scinter_$POT.parm -export FOURIER=$DD/fourier_opt.parm.1igd_hc_iter3_3 -export SCPPAR=$DD/scp.parm -export SCCORPAR=$DD/sccor_am1_pawel.dat -export THETPARPDB=$DD/thetaml.5parm -export ROTPARPDB=$DD/scgauss.parm +export BONDPAR=$DD/bond_AM1_ext_dum.parm +export THETPAR=$DD/theta_abinitio_old_ext.parm +export THETPARPDB=$DD/thetaml_ext.5parm +export ROTPARPDB=$DD/scgauss_ext.parm +export ROTPAR=$DD/rotamers_AM1_aura_ext.10022007.parm +export TORPAR=$DD/torsion_631Gdp_old_ext.parm +export TORDPAR=$DD/torsion_double_631Gdp_old_ext.parm +export ELEPAR=$DD/electr_631Gdp_ext.parm +export SIDEPAR=$DD//scinter_GB_ext_lip.parm +export FOURIER=$DD/fourier_opt_ext.parm.1igd_hc_iter3_3 +export SCCORPAR=$DD/sccor_am1_pawel_ext.dat +export SCPPAR=$DD/scp_ext.parm export PATTERN=$DD/patterns.cart +export LIPTRANPAR=$DD/Lip_tran_initial_ext.parm #----------------------------------------------------------------------------- echo CTEST_FULL_OUTPUT $UNRES_BIN -./prota_unres_energy_check.sh $1 ${UNRES_BIN} +./prota_unres_energy_check_mult.sh $1 ${UNRES_BIN} ") # MESSAGE (STATUS "${MPI_Fortran_LIBRARIES}") @@ -542,23 +558,24 @@ export PREFIX=$1 UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN} #----------------------------------------------------------------------------- DD=${CMAKE_SOURCE_DIR}/PARAM -export BONDPAR=$DD/bond_AM1.parm -export THETPAR=$DD/theta_abinitio.parm -export ROTPAR=$DD/rotamers_AM1_aura.10022007.parm -export TORPAR=$DD/torsion_631Gdp.parm -export TORDPAR=$DD/torsion_double_631Gdp.parm -export ELEPAR=$DD/electr_631Gdp.parm -export SIDEPAR=$DD/scinter_$POT.parm -export FOURIER=$DD/fourier_opt.parm.1igd_hc_iter3_3 -export SCPPAR=$DD/scp.parm -export SCCORPAR=$DD/sccor_am1_pawel.dat -export THETPARPDB=$DD/thetaml.5parm -export ROTPARPDB=$DD/scgauss.parm +export BONDPAR=$DD/bond_AM1_ext_dum.parm +export THETPAR=$DD/theta_abinitio_old_ext.parm +export THETPARPDB=$DD/thetaml_ext.5parm +export ROTPARPDB=$DD/scgauss_ext.parm +export ROTPAR=$DD/rotamers_AM1_aura_ext.10022007.parm +export TORPAR=$DD/torsion_631Gdp_old_ext.parm +export TORDPAR=$DD/torsion_double_631Gdp_old_ext.parm +export ELEPAR=$DD/electr_631Gdp_ext.parm +export SIDEPAR=$DD//scinter_GB_ext_lip.parm +export FOURIER=$DD/fourier_opt_ext.parm.1igd_hc_iter3_3 +export SCCORPAR=$DD/sccor_am1_pawel_ext.dat +export SCPPAR=$DD/scp_ext.parm export PATTERN=$DD/patterns.cart +export LIPTRANPAR=$DD/Lip_tran_initial_ext.parm #----------------------------------------------------------------------------- echo CTEST_FULL_OUTPUT ${mpiexec} ${boot_lam} ${np} $3 $UNRES_BIN | grep -v traj1file -./prota_unres_energy_check.sh $1 ${UNRES_BIN} +./prota_unres_energy_check_mult.sh $1 ${UNRES_BIN} ") # @@ -584,6 +601,7 @@ if(NOT UNRES_WITH_MPI) if(UNRES_MD_FF STREQUAL "E0LL2Y") add_test(NAME UNRES_M_ENE_prota COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_ENE 1 ) + add_test(NAME UNRES_M_CHECKGRAD_prota COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_CHECKGRAD 1 ) add_test(NAME UNRES_M_MIN_prota COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_MIN_CART 1 ) add_test(NAME UNRES_M_MIN_INT COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_MIN_INT 1 ) add_test(NAME UNRES_M_REGULAR COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_MIN_REGULAR_INT 1 ) @@ -593,6 +611,7 @@ if(NOT UNRES_WITH_MPI) # add_test(NAME UNRES_M_NoseHoover COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1L2Y_NH 1 ) add_test(NAME UNRES_M_Berendsen COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1L2Y_B 1 ) add_test(NAME UNRES_M_multi_ene COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1DKZcut-ene 1 ) + add_test(NAME UNRES_M_multi_checkgrad COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1DKZcut-checkgrad 1 ) add_test(NAME UNRES_M_multi_min COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1DKZcut-min 1 ) add_test(NAME UNRES_M_multi_microcanonical COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1DKZcut-micro 1 ) add_test(NAME UNRES_M_multi_Berendsen COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1DKZcut-ber 1 ) @@ -607,24 +626,32 @@ else(NOT UNRES_WITH_MPI) endif(UNRES_MD_FF STREQUAL "GAB") if(UNRES_MD_FF STREQUAL "E0LL2Y") -## add_test(NAME UNRES_M_ENE_prota COMMAND ${mpiexec} ${boot_lam} ${np} 2 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_ENE 2 ) -## add_test(NAME UNRES_M_ENE1_prota COMMAND ${mpiexec} ${boot_lam} ${np} 1 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_ENE 1 ) -## add_test(NAME UNRES_M_MIN_prota COMMAND ${mpiexec} ${boot_lam} ${np} 2 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_MIN_CART 2 ) -## add_test(NAME UNRES_M_MIN_INT COMMAND ${mpiexec} ${boot_lam} ${np} 1 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_MIN_INT 1 ) -## add_test(NAME UNRES_M_REGULAR COMMAND ${mpiexec} ${boot_lam} ${np} 1 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_MIN_REGULAR_INT 1 ) -## add_test(NAME UNRES_M_MD_microcanonical COMMAND ${mpiexec} ${boot_lam} ${np} 2 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_micro 2 ) -## add_test(NAME UNRES_M_Langevin COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_L 2 2 ) # no NH in src_MD-M code -# add_test(NAME UNRES_M_NoseHoover COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_NH 2 2 ) -## add_test(NAME UNRES_M_Berendsen COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_B 2 2 ) -## add_test(NAME UNRES_M_remd COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_remd 1 8 ) -## add_test(NAME UNRES_M_multi_ene COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-ene 2 2 ) -## add_test(NAME UNRES_M_multi_ene1 COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-ene 1 1 ) -## add_test(NAME UNRES_M_multi_min COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-min 2 2 ) -## add_test(NAME UNRES_M_multi_microcanonical COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-micro 2 2 ) -## add_test(NAME UNRES_M_multi_Berendsen COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-ber 2 2 ) -## add_test(NAME UNRES_M_multi_Langevin COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-lang 2 2 ) - + add_test(NAME UNRES_M_ENE_prota COMMAND ${mpiexec} ${boot_lam} ${np} 2 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_ENE 2 ) + add_test(NAME UNRES_M_ENE1_prota COMMAND ${mpiexec} ${boot_lam} ${np} 1 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_ENE 1 ) + add_test(NAME UNRES_M_CHECKGRAD_prota COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh prota_CHECKGRAD 2 2 ) + add_test(NAME UNRES_M_CHECKGRAD1_prota COMMAND ${mpiexec} ${boot_lam} ${np} 1 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_CHECKGRAD 1 ) + add_test(NAME UNRES_M_CHECKGRAD_homology COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh Ts866_checkgrad_full 2 2 ) + add_test(NAME UNRES_M_CHECKGRAD1_homology COMMAND ${mpiexec} ${boot_lam} ${np} 1 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh Ts866_checkgrad_full 1 ) + add_test(NAME UNRES_M_MIN_prota COMMAND ${mpiexec} ${boot_lam} ${np} 2 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_MIN_CART 2 ) + add_test(NAME UNRES_M_MIN_INT COMMAND ${mpiexec} ${boot_lam} ${np} 1 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_MIN_INT 1 ) + add_test(NAME UNRES_M_REGULAR COMMAND ${mpiexec} ${boot_lam} ${np} 1 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_MIN_REGULAR_INT 1 ) + add_test(NAME UNRES_M_MD_microcanonical COMMAND ${mpiexec} ${boot_lam} ${np} 2 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_micro 2 ) + add_test(NAME UNRES_M_Langevin COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_L 2 2 ) +# no NH in src_MD-M code +## add_test(NAME UNRES_M_NoseHoover COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_NH 2 2 ) + add_test(NAME UNRES_M_Berendsen COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_B 2 2 ) + add_test(NAME UNRES_M_remd COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_remd 1 8 ) + add_test(NAME UNRES_M_ss_static_min COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1ei0_min 1 2 ) +#mutlichain + add_test(NAME UNRES_M_multi_ene COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-ene 2 2 ) + add_test(NAME UNRES_M_multi_ene1 COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-ene 1 1 ) + add_test(NAME UNRES_M_multi_checkgrad COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-checkgrad 2 2 ) + add_test(NAME UNRES_M_multi_checkgrad1 COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-checkgrad 1 1 ) + add_test(NAME UNRES_M_multi_min COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-min 2 2 ) + add_test(NAME UNRES_M_multi_microcanonical COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-micro 2 2 ) + add_test(NAME UNRES_M_multi_Berendsen COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-ber 2 2 ) + add_test(NAME UNRES_M_multi_Langevin COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-lang 2 2 ) endif(UNRES_MD_FF STREQUAL "E0LL2Y") endif(NOT UNRES_WITH_MPI)