From b4cbf79a56f2fe37d60dd5111b11e6aef2a03fba Mon Sep 17 00:00:00 2001 From: Cezary Czaplewski Date: Wed, 2 Mar 2016 08:43:25 +0100 Subject: [PATCH] ctest for CSA global with 4P force field --- ctest/1l2y_csa_4P.inp | 17 +++++ ctest/csa_energy_check.sh | 20 ++++++ ctest/prota_unres_energy_check.sh | 1 + source/unres/src_CSA/CMakeLists.txt | 118 +++++++++++++++-------------------- 4 files changed, 90 insertions(+), 66 deletions(-) create mode 100644 ctest/1l2y_csa_4P.inp create mode 100755 ctest/csa_energy_check.sh diff --git a/ctest/1l2y_csa_4P.inp b/ctest/1l2y_csa_4P.inp new file mode 100644 index 0000000..15c4a72 --- /dev/null +++ b/ctest/1l2y_csa_4P.inp @@ -0,0 +1,17 @@ +1l2y +SEED=-3059743 CSA MINIMIZE RESCALE_MODE=0 OVERLAP NOSEARCHSC +MAXMIN=3000 MAXFUN=1000 +NCONF=50 NSTMAX=10000 N1=2 N2=2 N6=5 N3=0 N4=0 N8=0 IS1=1 IS2=25 NSEED=10 & +NTOTAL=10000 CUT1=2.0 CUT2=5.0 ESTOP=-900000.0 IRESTART=0 NCONF_IN=0 & +DELE=30.0 DIFCUT=720.0 IREF=0 RMSCUT=4.0 IZ_SC=1 PNCCUT=0.6 & +ICMAX=1 IUCUT=2 NBANKM=200 +WLONG=1.00000 WSCP=2.73684 WELEC=0.06833 WANG=4.15526 WSCLOC=0.16761 & +WTOR=2.99546 WTORD=2.89720 WCORRH=1.98989 WCORR5=0.00000 WCORR6=0.00000 & +WEL_LOC=1.60072 WTURN3=2.36351 WTURN4=1.34051 WTURN6=0.00000 & +WSCCOR=0.1 & +CUTOFF=7.00000 WCORR4=0.00000 +22 + D ASN LEU TYR ILE GLN TRP LEU LYS ASP GLY GLY PRO SER SER GLY ARG PRO PRO PRO + SER D +0 +0 diff --git a/ctest/csa_energy_check.sh b/ctest/csa_energy_check.sh new file mode 100755 index 0000000..c20f3e9 --- /dev/null +++ b/ctest/csa_energy_check.sh @@ -0,0 +1,20 @@ +#!/bin/bash + +if [ "$1" == "1l2y_csa_4P" ]; then + file=1l2y_csa_4P.CSA.history + +# Check if file exist +if [ ! -f $file ]; then + echo "CRITICAL: out $file do not exist" + exit 2 +fi + +emin=`grep jlee $file |awk '{print $10}'` +echo 'Emin= ' $emin +echo 'difference ' `echo "a=$emin+215.41208;if(0>a)a*=-1;a"|bc -l` ' from reference emin -215.41208' +if [ `echo "a=$emin+215.41208;if(0>a)a*=-1;a>1.0"|bc -l` != "0" ]; then + echo 'ERROR difference from reference emin -215.41208 greater than 1.0' + exit 1 +fi + +fi diff --git a/ctest/prota_unres_energy_check.sh b/ctest/prota_unres_energy_check.sh index 5901cee..45759b9 100755 --- a/ctest/prota_unres_energy_check.sh +++ b/ctest/prota_unres_energy_check.sh @@ -1,6 +1,7 @@ #!/bin/bash # # Writen by Dawid Jagieła and Adam Sieradzan +# and Cezary Czaplewski # # #---------------------------------------- diff --git a/source/unres/src_CSA/CMakeLists.txt b/source/unres/src_CSA/CMakeLists.txt index 2f035cb..285b13f 100644 --- a/source/unres/src_CSA/CMakeLists.txt +++ b/source/unres/src_CSA/CMakeLists.txt @@ -262,84 +262,70 @@ install(TARGETS UNRES_BIN-CSA DESTINATION ${CMAKE_INSTALL_PREFIX}/unres/CSA) # TESTS #========================================= -#-- Copy all the data files from the test directory into the source directory -#SET(UNRES_TEST_FILES -# ala10.inp -# ) - -#FOREACH (UNRES_TEST_FILE ${UNRES_TEST_FILES}) -# SET (unres_test_dest "${CMAKE_CURRENT_BINARY_DIR}/${UNRES_TEST_FILE}") -# MESSAGE (STATUS " Copying ${UNRES_TEST_FILE} from ${CMAKE_SOURCE_DIR}/examples/unres/MD/ff_gab/${UNRES_TEST_FILE} to ${unres_test_dest}") -# ADD_CUSTOM_COMMAND ( -# TARGET ${UNRES_BIN} -# POST_BUILD -# COMMAND ${CMAKE_COMMAND} -E copy ${CMAKE_SOURCE_DIR}/examples/unres/MD/ff_gab/${UNRES_TEST_FILE} ${unres_test_dest} -# ) -#ENDFOREACH (UNRES_TEST_FILE ${UNRES_TEST_FILES}) +if(UNRES_CSA_FF STREQUAL "4P") + +FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_csa_4P.inp + DESTINATION ${CMAKE_CURRENT_BINARY_DIR} ) + +FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/csa_energy_check.sh + DESTINATION ${CMAKE_CURRENT_BINARY_DIR} + FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE +) + #========================================= -# Generate data test files -#========================================= -# test_single_ala.sh +# test_csa_4P.sh #========================================= -#FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/test_single_ala.sh -#"#!/bin/sh -#export POT=GB -#export PREFIX=ala10 +FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_csa_4P.sh +"#!/bin/sh +export POT=GB +export FGPROCS=1 +export PREFIX=$1 #----------------------------------------------------------------------------- -#UNRES_BIN=./${UNRES_BIN} +UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN} #----------------------------------------------------------------------------- -#DD=${CMAKE_SOURCE_DIR}/PARAM -#export BONDPAR=$DD/bond.parm -#export THETPAR=$DD/thetaml.5parm -#export ROTPAR=$DD/scgauss.parm -#export TORPAR=$DD/torsion_631Gdp.parm -#export TORDPAR=$DD/torsion_double_631Gdp.parm -#export ELEPAR=$DD/electr_631Gdp.parm -#export SIDEPAR=$DD/sc_GB_opt.1gab_3S_qclass5no310-shan2-sc-16-10-8k -#export FOURIER=$DD/fourier_opt.parm.1igd_hc_iter3_3 -#export SCPPAR=$DD/scp.parm +DD=${CMAKE_SOURCE_DIR}/PARAM +export BONDPAR=$DD/bond.parm +export THETPAR=$DD/thetaml.5parm +export ROTPAR=$DD/scgauss.parm +export TORPAR=$DD/torsion_631Gdp.parm +export TORDPAR=$DD/torsion_double_631Gdp.parm +export ELEPAR=$DD/electr_631Gdp.parm +export SIDEPAR=$DD/sc_GB_opt.4P5_iter33_3r +export FOURIER=$DD/fourier_opt.parm.1igd_hc_iter3_3 #export SCCORPAR=$DD/rotcorr_AM1.parm -#export PATTERN=$DD/patterns.cart +export SCCORPAR=$DD/sccor_am1_pawel.dat +export SCPPAR=$DD/scp.parm +export PATTERN=$DD/patterns.cart +export PRINT_PARM=NO #----------------------------------------------------------------------------- -#$UNRES_BIN -#") - -#========================================= -# ala10.inp -#========================================= - -#file(WRITE ${CMAKE_CURRENT_BINARY_DIR}/ala10.inp -#"ala10 unblocked -#SEED=-1111333 MD ONE_LETTER rescale_mode=2 PDBOUT -#nstep=15000 ntwe=100 ntwx=1000 dt=0.1 lang=0 tbf t_bath=300 damax=1.0 & -#reset_moment=1000 reset_vel=1000 MDPDB -#WLONG=1.35279 WSCP=1.59304 WELEC=0.71534 WBOND=1.00000 WANG=1.13873 & -#WSCLOC=0.16258 WTOR=1.98599 WTORD=1.57069 WCORRH=0.42887 WCORR5=0.00000 & -#WCORR6=0.00000 WEL_LOC=0.16036 WTURN3=1.68722 WTURN4=0.66230 WTURN6=0.00000 & -#WVDWPP=0.11371 WHPB=1.00000 & -#CUTOFF=7.00000 WCORR4=0.00000 -#12 -#XAAAAAAAAAAX -# 0 -# 0 -# 90.0000 90.0000 90.0000 90.000 90.000 90.000 90.000 90.000 -# 90.0000 90.0000 -# 180.0000 180.0000 180.0000 180.000 180.000 180.000 180.000 180.000 -# 180.0000 -# 110.0000 110.0000 110.0000 100.000 110.000 100.000 110.000 110.000 -# 110.0000 110.0000 -# -120.0000 -120.0000 -120.000 -120.000 -120.000 -120.000 -120.000 -120.000 -# -120.0000 -120.0000 -#") +echo CTEST_FULL_OUTPUT +$UNRES_BIN +./csa_energy_check.sh $1 +") +# +# File permissions workaround +# +FILE( COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_csa_4P.sh + DESTINATION ${CMAKE_CURRENT_BINARY_DIR} + FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE +) +endif(UNRES_CSA_FF STREQUAL "4P") # Add tests -#if(NOT UNRES_WITH_MPI) +# MESSAGE (STATUS "${MPI_Fortran_LIBRARIES}") + if ("${MPI_Fortran_LIBRARIES}" MATCHES "lam") + MESSAGE (STATUS "LAM MPI library detected") + set (boot_lam "-boot") + else() + set (boot_lam "") + endif() -# add_test(NAME UNRES_MD_Ala10 COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_single_ala.sh ) +if(UNRES_CSA_FF STREQUAL "4P") + add_test(NAME UNRES_CSA_global COMMAND mpiexec ${boot_lam} -np 4 ${CMAKE_CURRENT_BINARY_DIR}/test_csa_4P.sh 1l2y_csa_4P ) +endif(UNRES_CSA_FF STREQUAL "4P") -#endif(NOT UNRES_WITH_MPI) -- 1.7.9.5