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Update PSI regression tester
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mkrack committed Jun 5, 2019
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84 changes: 42 additions & 42 deletions arch/Linux-x86-64-gfortran-regtest.pdbg
Original file line number Diff line number Diff line change
@@ -1,42 +1,42 @@
# Tested with: GFortran 6.4.0, MPICH 3.2.1, LAPACK 3.8.0, ScaLAPACK 2.0.2, FFTW 3.3, Libint 1.1.6, Libxc 4.3.4, ELPA 2017.05.003, PLUMED 2.4.1
# Author: Matthias Krack (matthias.krack@psi.ch, PSI, March 2019)
CC = gcc
CPP =
FC = mpif90
LD = mpif90
AR = ar -r
include $(MPI_PATH)/plumed/2.4.1/lib/plumed/src/lib/Plumed.inc.static
ELPA_VER = 2017.05.003
ELPA_INC = $(MPI_PATH)/elpa/$(ELPA_VER)/include/elpa-$(ELPA_VER)
ELPA_LIB = $(MPI_PATH)/elpa/$(ELPA_VER)/lib
FFTW_INC = $(GCC_DIR)/fftw/3.3-regtest/include
FFTW_LIB = $(GCC_DIR)/fftw/3.3-regtest/lib
LIBINT_INC = $(GCC_DIR)/libint/1.1.6-default-regtest/include
LIBINT_LIB = $(GCC_DIR)/libint/1.1.6-default-regtest/lib
LIBXC_INC = $(GCC_DIR)/libxc/4.3.4-regtest/include
LIBXC_LIB = $(GCC_DIR)/libxc/4.3.4-regtest/lib
DFLAGS = -D__ELPA=201705 -D__FFTW3 -D__LIBINT -D__LIBXC \
-D__MPI_VERSION=3 -D__PLUMED2 \
-D__parallel -D__SCALAPACK -D__CHECK_DIAG
CPPFLAGS =
WFLAGS = -Waliasing -Wampersand -Wc-binding-type -Wconversion \
-Wintrinsic-shadow -Wintrinsics-std -Wline-truncation \
-Wno-tabs -Wrealloc-lhs-all -Wtarget-lifetime -Wunderflow \
-Wunused-but-set-variable -Wunused-dummy-argument -Wunused-variable \
-Werror
FCFLAGS = $(DFLAGS) -O1 -fcheck=bounds,do,recursion,pointer -ffree-form \
-ffree-line-length-none -fimplicit-none -fno-omit-frame-pointer \
-g -mtune=generic -std=f2008 \
-I$(ELPA_INC)/elpa -I$(ELPA_INC)/modules \
-I$(FFTW_INC) -I$(LIBINT_INC) -I$(LIBXC_INC) $(WFLAGS)
LDFLAGS = $(FCFLAGS) -fsanitize=leak
LIBS = $(MPI_LIBRARY_PATH)/libscalapack-regtest.a \
$(PLUMED_DEPENDENCIES) -ldl -lgsl -lgslcblas -lz \
$(ELPA_LIB)/libelpa.a -lstdc++ \
$(LIBPATH)/liblapack-regtest.a \
$(LIBPATH)/libblas-regtest.a \
$(FFTW_LIB)/libfftw3.a \
$(LIBXC_LIB)/libxcf03.a \
$(LIBXC_LIB)/libxc.a \
$(LIBINT_LIB)/libderiv.a \
$(LIBINT_LIB)/libint.a
# Tested with: GFortran 7.4.0, MPICH 3.3, LAPACK 3.8.0, ScaLAPACK 2.0.2, FFTW 3.3, Libint 1.1.6, Libxc 4.3.4, ELPA 2017.05.003, PLUMED 2.4.1
# Author: Matthias Krack (matthias.krack@psi.ch, PSI, June 2019)
CC = gcc
CPP =
FC = mpif90
LD = mpif90
AR = ar -r
include $(MPI_PATH)/plumed/2.4.1/lib/plumed/src/lib/Plumed.inc.static
ELPA_VER = 2017.05.003
ELPA_INC = $(MPI_PATH)/elpa/$(ELPA_VER)/include/elpa-$(ELPA_VER)
ELPA_LIB = $(MPI_PATH)/elpa/$(ELPA_VER)/lib
FFTW_INC = $(GCC_DIR)/fftw/3.3-regtest/include
FFTW_LIB = $(GCC_DIR)/fftw/3.3-regtest/lib
LIBINT_INC = $(GCC_DIR)/libint/1.1.6-default-regtest/include
LIBINT_LIB = $(GCC_DIR)/libint/1.1.6-default-regtest/lib
LIBXC_INC = $(GCC_DIR)/libxc/4.3.4-regtest/include
LIBXC_LIB = $(GCC_DIR)/libxc/4.3.4-regtest/lib
DFLAGS = -D__ELPA=201705 -D__FFTW3 -D__LIBINT -D__LIBXC \
-D__MPI_VERSION=3 -D__PLUMED2 \
-D__parallel -D__SCALAPACK -D__CHECK_DIAG
CPPFLAGS =
WFLAGS = -Waliasing -Wampersand -Wc-binding-type -Wconversion \
-Wintrinsic-shadow -Wintrinsics-std -Wline-truncation \
-Wno-tabs -Wrealloc-lhs-all -Wtarget-lifetime -Wunderflow \
-Wunused-but-set-variable -Wunused-dummy-argument -Wunused-variable \
-Werror
FCFLAGS = $(DFLAGS) -O1 -fcheck=bounds,do,recursion,pointer -ffree-form \
-ffree-line-length-none -fimplicit-none -fno-omit-frame-pointer \
-g -mtune=generic -std=f2008 \
-I$(ELPA_INC)/elpa -I$(ELPA_INC)/modules \
-I$(FFTW_INC) -I$(LIBINT_INC) -I$(LIBXC_INC) $(WFLAGS)
LDFLAGS = $(FCFLAGS) -fsanitize=leak
LIBS = $(PLUMED_DEPENDENCIES) -ldl -lgsl -lgslcblas -lz \
$(ELPA_LIB)/libelpa.a -lstdc++ \
$(LIBXC_LIB)/libxcf03.a \
$(LIBXC_LIB)/libxc.a \
$(LIBINT_LIB)/libderiv.a \
$(LIBINT_LIB)/libint.a \
$(FFTW_LIB)/libfftw3.a \
$(MPI_LIBRARY_PATH)/libscalapack-regtest.a \
$(LIBPATH)/liblapack-regtest.a \
$(LIBPATH)/libblas-regtest.a
18 changes: 9 additions & 9 deletions arch/Linux-x86-64-gfortran-regtest.psmp
Original file line number Diff line number Diff line change
@@ -1,5 +1,5 @@
# Tested with: GFortran 6.4.0, MPICH 3.2.1, LAPACK 3.8.0, ScaLAPACK 2.0.2, FFTW 3.3, Libint 1.1.6, Libxc 4.3.4, ELPA 2017.05.003, PLUMED 2.4.1
# Author: Matthias Krack (matthias.krack@psi.ch, PSI, March 2019)
# Tested with: GFortran 7.4.0, MPICH 3.3, LAPACK 3.8.0, ScaLAPACK 2.0.2, FFTW 3.3, Libint 1.1.6, Libxc 4.3.4, ELPA 2017.05.003, PLUMED 2.4.1
# Author: Matthias Krack (matthias.krack@psi.ch, PSI, June 2019)
CC = gcc
CPP =
FC = mpif90
Expand Down Expand Up @@ -30,14 +30,14 @@ FCFLAGS = $(DFLAGS) -O1 -fcheck=bounds,do,recursion,pointer -ffree-form \
-I$(ELPA_INC)/elpa -I$(ELPA_INC)/modules \
-I$(FFTW_INC) -I$(LIBINT_INC) -I$(LIBXC_INC) $(WFLAGS)
LDFLAGS = $(FCFLAGS) -fsanitize=leak
LIBS = $(MPI_LIBRARY_PATH)/libscalapack-regtest.a \
$(PLUMED_DEPENDENCIES) -ldl -lgsl -lgslcblas -lz \
LIBS = $(PLUMED_DEPENDENCIES) -ldl -lgsl -lgslcblas -lz \
$(ELPA_LIB)/libelpa_openmp.a -lstdc++ \
$(LIBPATH)/liblapack-regtest.a \
$(LIBPATH)/libblas-regtest.a \
$(FFTW_LIB)/libfftw3.a \
$(FFTW_LIB)/libfftw3_threads.a \
$(LIBXC_LIB)/libxcf03.a \
$(LIBXC_LIB)/libxc.a \
$(LIBINT_LIB)/libderiv.a \
$(LIBINT_LIB)/libint.a
$(LIBINT_LIB)/libint.a \
$(FFTW_LIB)/libfftw3.a \
$(FFTW_LIB)/libfftw3_threads.a \
$(MPI_LIBRARY_PATH)/libscalapack-regtest.a \
$(LIBPATH)/liblapack-regtest.a \
$(LIBPATH)/libblas-regtest.a
4 changes: 2 additions & 2 deletions arch/Linux-x86-64-gfortran-regtest.sdbg
Original file line number Diff line number Diff line change
@@ -1,5 +1,5 @@
# Tested with: GFortran 6.4.0, FFTW 3.3, LAPACK 3.5.0, Libint 1.1.6, Libxc 4.3.4
# Author: Matthias Krack (matthias.krack@psi.ch, PSI, March 2019)
# Tested with: GFortran 7.4.0, FFTW 3.3, LAPACK 3.8.0, Libint 1.1.6, Libxc 4.3.4
# Author: Matthias Krack (matthias.krack@psi.ch, PSI, June 2019)
CC = gcc
CPP =
FC = gfortran
Expand Down
4 changes: 2 additions & 2 deletions arch/Linux-x86-64-gfortran-regtest.ssmp
Original file line number Diff line number Diff line change
@@ -1,5 +1,5 @@
# Tested with: GFortran 6.4.0, FFTW 3.3, LAPACK 3.8.0, Libint 1.1.6, Libxc 4.3.4
# Author: Matthias Krack (matthias.krack@psi.ch, PSI, March 2019)
# Tested with: GFortran 7.4.0, FFTW 3.3, LAPACK 3.8.0, Libint 1.1.6, Libxc 4.3.4
# Author: Matthias Krack (matthias.krack@psi.ch, PSI, June 2019)
CC = gcc
CPP =
FC = gfortran
Expand Down
18 changes: 9 additions & 9 deletions arch/Linux-x86-64-gfortran.popt
Original file line number Diff line number Diff line change
@@ -1,5 +1,5 @@
# Tested with: GFortran 6.4.0, MPICH 3.2.1, LAPACK 3.8.0, ScaLAPACK 2.0.2, FFTW 3.3, Libint 1.1.6, Libxc 4.3.4, libxsmm 1.9, ELPA 2017.05.003, PLUMED 2.4.1
# Author: Matthias Krack (matthias.krack@psi.ch, PSI, March 2019)
# Tested with: GFortran 7.4.0, MPICH 3.3, LAPACK 3.8.0, ScaLAPACK 2.0.2, FFTW 3.3, Libint 1.1.6, Libxc 4.3.4, libxsmm 1.12, ELPA 2017.05.003, PLUMED 2.4.1
# Author: Matthias Krack (matthias.krack@psi.ch, PSI, June 2019)
CC = gcc
CPP =
FC = mpif90
Expand All @@ -15,8 +15,8 @@ LIBINT_INC = $(GCC_DIR)/libint/1.1.6-LARGE_L/include
LIBINT_LIB = $(GCC_DIR)/libint/1.1.6-LARGE_L/lib
LIBXC_INC = $(GCC_DIR)/libxc/4.3.4/include
LIBXC_LIB = $(GCC_DIR)/libxc/4.3.4/lib
LIBXSMM_INC = $(GCC_DIR)/libxsmm/1.9/include
LIBXSMM_LIB = $(GCC_DIR)/libxsmm/1.9/lib
LIBXSMM_INC = $(GCC_DIR)/libxsmm/1.12/include
LIBXSMM_LIB = $(GCC_DIR)/libxsmm/1.12/lib
DFLAGS = -D__ELPA=201705 -D__FFTW3 -D__LIBINT -D__LIBXC -D__LIBXSMM \
-D__MPI_VERSION=3 -D__PLUMED2 \
-D__LIBINT_MAX_AM=7 -D__LIBDERIV_MAX_AM1=6 -D__MAX_CONTR=4 \
Expand All @@ -27,16 +27,16 @@ FCFLAGS = $(DFLAGS) -O2 -ffree-form -ffree-line-length-none \
-I$(ELPA_INC)/elpa -I$(ELPA_INC)/modules \
-I$(FFTW_INC) -I$(LIBINT_INC) -I$(LIBXC_INC) -I$(LIBXSMM_INC)
LDFLAGS = $(FCFLAGS) -static-libgfortran
LIBS = $(MPI_LIBRARY_PATH)/libscalapack.a \
$(PLUMED_DEPENDENCIES) -ldl -lgsl -lgslcblas -lz \
LIBS = $(PLUMED_DEPENDENCIES) -ldl -lgsl -lgslcblas -lz \
$(ELPA_LIB)/libelpa.a -lstdc++ \
$(LIBPATH)/liblapack.a \
$(LIBPATH)/libblas.a \
$(FFTW_LIB)/libfftw3.a \
$(LIBXC_LIB)/libxcf03.a \
$(LIBXC_LIB)/libxc.a \
$(LIBINT_LIB)/libderiv.a \
$(LIBINT_LIB)/libint.a \
$(FFTW_LIB)/libfftw3.a \
$(LIBXSMM_LIB)/libxsmmf.a \
$(LIBXSMM_LIB)/libxsmm.a \
$(MPI_LIBRARY_PATH)/libscalapack.a \
$(LIBPATH)/liblapack.a \
$(LIBPATH)/libblas.a \
-lpthread
20 changes: 10 additions & 10 deletions arch/Linux-x86-64-gfortran.psmp
Original file line number Diff line number Diff line change
@@ -1,5 +1,5 @@
# Tested with: GFortran 6.4.0, MPICH 3.2.1, LAPACK 3.8.0, ScaLAPACK 2.0.2, FFTW 3.3, Libint 1.1.6, Libxc 4.3.4, libxsmm 1.9, ELPA 2017.05.003, PLUMED 2.4.1
# Author: Matthias Krack (matthias.krack@psi.ch, PSI, March 2019)
# Tested with: GFortran 7.4.0, MPICH 3.3, LAPACK 3.8.0, ScaLAPACK 2.0.2, FFTW 3.3, Libint 1.1.6, Libxc 4.3.4, libxsmm 1.12, ELPA 2017.05.003, PLUMED 2.4.1
# Author: Matthias Krack (matthias.krack@psi.ch, PSI, June 2019)
CC = gcc
CPP =
FC = mpif90
Expand All @@ -15,8 +15,8 @@ LIBINT_INC = $(GCC_DIR)/libint/1.1.6-LARGE_L/include
LIBINT_LIB = $(GCC_DIR)/libint/1.1.6-LARGE_L/lib
LIBXC_INC = $(GCC_DIR)/libxc/4.3.4/include
LIBXC_LIB = $(GCC_DIR)/libxc/4.3.4/lib
LIBXSMM_INC = $(GCC_DIR)/libxsmm/1.9/include
LIBXSMM_LIB = $(GCC_DIR)/libxsmm/1.9/lib
LIBXSMM_INC = $(GCC_DIR)/libxsmm/1.12/include
LIBXSMM_LIB = $(GCC_DIR)/libxsmm/1.12/lib
DFLAGS = -D__ELPA=201705 -D__FFTW3 -D__LIBINT -D__LIBXC -D__LIBXSMM \
-D__MPI_VERSION=3 -D__PLUMED2 \
-D__LIBINT_MAX_AM=7 -D__LIBDERIV_MAX_AM1=6 -D__MAX_CONTR=4 \
Expand All @@ -27,17 +27,17 @@ FCFLAGS = $(DFLAGS) -O2 -ffree-form -ffree-line-length-none \
-I$(ELPA_INC)/elpa -I$(ELPA_INC)/modules \
-I$(FFTW_INC) -I$(LIBINT_INC) -I$(LIBXC_INC) -I$(LIBXSMM_INC)
LDFLAGS = $(FCFLAGS) -static-libgfortran
LIBS = $(MPI_LIBRARY_PATH)/libscalapack.a \
$(PLUMED_DEPENDENCIES) -ldl -lgsl -lgslcblas -lz \
LIBS = $(PLUMED_DEPENDENCIES) -ldl -lgsl -lgslcblas -lz \
$(ELPA_LIB)/libelpa_openmp.a -lstdc++ \
$(LIBPATH)/liblapack.a \
$(LIBPATH)/libblas.a \
$(FFTW_LIB)/libfftw3.a \
$(FFTW_LIB)/libfftw3_threads.a \
$(LIBXC_LIB)/libxcf03.a \
$(LIBXC_LIB)/libxc.a \
$(LIBINT_LIB)/libderiv.a \
$(LIBINT_LIB)/libint.a \
$(FFTW_LIB)/libfftw3.a \
$(FFTW_LIB)/libfftw3_threads.a \
$(LIBXSMM_LIB)/libxsmmf.a \
$(LIBXSMM_LIB)/libxsmm.a \
$(MPI_LIBRARY_PATH)/libscalapack.a \
$(LIBPATH)/liblapack.a \
$(LIBPATH)/libblas.a \
-lpthread
16 changes: 8 additions & 8 deletions arch/Linux-x86-64-gfortran.sopt
Original file line number Diff line number Diff line change
@@ -1,5 +1,5 @@
# Tested with: GFortran 6.4.0, LAPACK 3.8.0, FFTW 3.3, Libint 1.1.6, Libxc 4.3.4, libxsmm 1.9
# Author: Matthias Krack (matthias.krack@psi.ch, PSI, February 2019)
# Tested with: GFortran 7.4.0, LAPACK 3.8.0, FFTW 3.3, Libint 1.1.6, Libxc 4.3.4, libxsmm 1.12
# Author: Matthias Krack (matthias.krack@psi.ch, PSI, June 2019)
CC = gcc
CPP =
FC = gfortran
Expand All @@ -11,22 +11,22 @@ LIBINT_INC = $(GCC_DIR)/libint/1.1.6-LARGE_L/include
LIBINT_LIB = $(GCC_DIR)/libint/1.1.6-LARGE_L/lib
LIBXC_INC = $(GCC_DIR)/libxc/4.3.4/include
LIBXC_LIB = $(GCC_DIR)/libxc/4.3.4/lib
LIBXSMM_INC = $(GCC_DIR)/libxsmm/1.9/include
LIBXSMM_LIB = $(GCC_DIR)/libxsmm/1.9/lib
LIBXSMM_INC = $(GCC_DIR)/libxsmm/1.12/include
LIBXSMM_LIB = $(GCC_DIR)/libxsmm/1.12/lib
DFLAGS = -D__FFTW3 -D__LIBINT -D__LIBXC -D__LIBXSMM \
-D__LIBINT_MAX_AM=7 -D__LIBDERIV_MAX_AM1=6 -D__MAX_CONTR=4
CPPFLAGS =
FCFLAGS = $(DFLAGS) -O2 -ffree-form -ffree-line-length-none \
-ftree-vectorize -funroll-loops -mtune=native -std=f2008 \
-I$(FFTW_INC) -I$(LIBINT_INC) -I$(LIBXC_INC) -I$(LIBXSMM_INC)
LDFLAGS = $(FCFLAGS) -static
LIBS = $(LIBPATH)/liblapack.a \
$(LIBPATH)/libblas.a \
$(FFTW_LIB)/libfftw3.a \
$(LIBXC_LIB)/libxcf03.a \
LIBS = $(LIBXC_LIB)/libxcf03.a \
$(LIBXC_LIB)/libxc.a \
$(LIBINT_LIB)/libderiv.a \
$(LIBINT_LIB)/libint.a \
$(FFTW_LIB)/libfftw3.a \
$(LIBXSMM_LIB)/libxsmmf.a \
$(LIBXSMM_LIB)/libxsmm.a \
$(LIBPATH)/liblapack.a \
$(LIBPATH)/libblas.a \
-ldl -lpthread
20 changes: 10 additions & 10 deletions arch/Linux-x86-64-gfortran.ssmp
Original file line number Diff line number Diff line change
@@ -1,5 +1,5 @@
# Tested with: GFortran 6.4.0, LAPACK 3.8.0, FFTW 3.3, Libint 1.1.6, Libxc 4.3.4, libxsmm 1.9
# Author: Matthias Krack (matthias.krack@psi.ch, PSI, February 2019)
# Tested with: GFortran 7.4.0, LAPACK 3.8.0, FFTW 3.3, Libint 1.1.6, Libxc 4.3.4, libxsmm 1.12
# Author: Matthias Krack (matthias.krack@psi.ch, PSI, June 2019)
CC = gcc
CPP =
FC = gfortran
Expand All @@ -11,23 +11,23 @@ LIBINT_INC = $(GCC_DIR)/libint/1.1.6-LARGE_L/include
LIBINT_LIB = $(GCC_DIR)/libint/1.1.6-LARGE_L/lib
LIBXC_INC = $(GCC_DIR)/libxc/4.3.4/include
LIBXC_LIB = $(GCC_DIR)/libxc/4.3.4/lib
LIBXSMM_INC = $(GCC_DIR)/libxsmm/1.9/include
LIBXSMM_LIB = $(GCC_DIR)/libxsmm/1.9/lib
DFLAGS = -D__FFTW3 -D__LIBINT -D__LIBXC -D__LIBXSMM\
LIBXSMM_INC = $(GCC_DIR)/libxsmm/1.12/include
LIBXSMM_LIB = $(GCC_DIR)/libxsmm/1.12/lib
DFLAGS = -D__FFTW3 -D__LIBINT -D__LIBXC -D__LIBXSMM \
-D__LIBINT_MAX_AM=7 -D__LIBDERIV_MAX_AM1=6 -D__MAX_CONTR=4
CPPFLAGS =
FCFLAGS = $(DFLAGS) -O2 -ffree-form -ffree-line-length-none \
-fopenmp -ftree-vectorize -funroll-loops -mtune=native -std=f2008 \
-I$(FFTW_INC) -I$(LIBINT_INC) -I$(LIBXC_INC) -I$(LIBXSMM_INC)
LDFLAGS = $(FCFLAGS) -static
LIBS = $(LIBPATH)/liblapack.a \
$(LIBPATH)/libblas.a \
$(FFTW_LIB)/libfftw3.a \
$(FFTW_LIB)/libfftw3_threads.a \
$(LIBXC_LIB)/libxcf03.a \
LIBS = $(LIBXC_LIB)/libxcf03.a \
$(LIBXC_LIB)/libxc.a \
$(LIBINT_LIB)/libderiv.a \
$(LIBINT_LIB)/libint.a \
$(FFTW_LIB)/libfftw3.a \
$(FFTW_LIB)/libfftw3_threads.a \
$(LIBXSMM_LIB)/libxsmmf.a \
$(LIBXSMM_LIB)/libxsmm.a \
$(LIBPATH)/liblapack.a \
$(LIBPATH)/libblas.a \
-ldl -lpthread
6 changes: 3 additions & 3 deletions tools/dashboard/dashboard.conf
Original file line number Diff line number Diff line change
Expand Up @@ -17,21 +17,21 @@ info_url: http://www.cp2k.org/dev:codingconventions
[mkrack-pdbg]
sortkey: 100
name: Linux-x86-64-gfortran.pdbg
host: PSI, Merlin5
host: PSI, Merlin
report_url: http://www.cp2k.org/static/regtest/trunk/Linux-x86-64-gfortran-regtest/pdbg/regtest-0
info_url: http://www.cp2k.org/static/regtest/trunk/Linux-x86-64-gfortran-regtest/pdbg/index.html

[mkrack-ssmp]
sortkey: 110
name: Linux-x86-64-gfortran.ssmp
host: PSI, Merlin5
host: PSI, Merlin
report_url: http://www.cp2k.org/static/regtest/trunk/Linux-x86-64-gfortran-regtest/ssmp/regtest-0
info_url: http://www.cp2k.org/static/regtest/trunk/Linux-x86-64-gfortran-regtest/ssmp/index.html

[mkrack-psmp]
sortkey: 120
name: Linux-x86-64-gfortran.psmp
host: PSI, Merlin5
host: PSI, Merlin
report_url: http://www.cp2k.org/static/regtest/trunk/Linux-x86-64-gfortran-regtest/psmp/regtest-0
info_url: http://www.cp2k.org/static/regtest/trunk/Linux-x86-64-gfortran-regtest/psmp/index.html

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