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damao4361556

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test -d bin || mkdir bin
cd install ; make  -f extlibs_makefile libiotk
make[1]: Entering directory `/home/liwei/espresso-5.0.1/install'
if test ! -d ../S3DE; then \
        (gzip -dc ../archive/iotk-1.2.beta.tar.gz | (cd ../; tar -xvf -)) ; \
        if test -e Makefile_iotk; then \
        (cp Makefile_iotk ../S3DE/iotk/src/Makefile); fi; \
        if test -e iotk_config.h; then \
        (cp iotk_config.h ../S3DE/iotk/include/iotk_config.h); fi; fi
cd ../S3DE/iotk/src; make lib+util;
make[2]: Entering directory `/home/liwei/espresso-5.0.1/S3DE/iotk/src'
make[2]: Nothing to be done for `lib+util'.
make[2]: Leaving directory `/home/liwei/espresso-5.0.1/S3DE/iotk/src'
cd ../bin; ln -fs ../S3DE/iotk/tools/iotk .; \
        ln -fs ../S3DE/iotk/src/iotk.x .; \
        ln -fs ../S3DE/iotk/src/iotk_print_kinds.x .; \
        cd ../; ln -fs S3DE/iotk iotk
make[1]: Leaving directory `/home/liwei/espresso-5.0.1/install'
( cd Modules ; if test "make" = "" ; then make  TLDEPS= all ; \
        else make  TLDEPS= all ; fi )
make[1]: Entering directory `/home/liwei/espresso-5.0.1/Modules'
( if test -x ../install/update_version ; then \
                       ../install/update_version; fi )
gfortran -O3 -g -x f95-cpp-input -D__GFORTRAN -D__STD_F95 -D__FFTW -I../include -I../iotk/src -I. -c version.f90
gfortran: version.f90: No such file or directory
gfortran: warning: '-x f95-cpp-input' after last input file has no effect
gfortran: no input files
make[1]: *** [version.o] Error 1
make[1]: Leaving directory `/home/liwei/espresso-5.0.1/Modules'
make: *** [mods] Error 2
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souledge

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liliangfang: ½ð±Ò+2, лл½»Á÷ 2013-05-04 18:22:59
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2Â¥2013-05-04 17:45:41
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damao4361556

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ÕâÊÂÀ§ÈÅÎҺܾÃÁË£¬Ò»Ö±ÕÒ²»µ½½â¾ö°ì·¨  ´ó¸Å¹ý³ÌÊÇÕâÑùµÄ£¬ ÎÒÔÚ´ó·þÎñÆ÷ÉϱàÒ룬´ó·þÎñÆ÷±¾À´¾ÍÓÐgfortran ±àÒëÆ÷ ÒÔ¼° MPIµÈµÈ£¬ÎÒÔÚ±àÒëQEµÄʱºòûÓÐÁíÍâ×°±àÒëÆ÷ ÒÔ¼° ²¢ÐбàÒë

Ö±½Ó½âѹ£¬./configure £¬´Ë¹ý³ÌÕý³££¬ÔÚmake all ÒԺ󣬾ͳöÏÖÕâ¸ö¶îÇé¿öÁË£¬ ¸øÄã·¢µÄÊÇmake¡£sysÐÅÏ¢£¬ LD             = gfortran
LDFLAGS        =  -g
LD_LIBS        =

# External Libraries (if any) : blas, lapack, fft, MPI

# If you have nothing better, use the local copy :
# BLAS_LIBS = /your/path/to/espresso/BLAS/blas.a
# BLAS_LIBS_SWITCH = internal

BLAS_LIBS      = -L/opt/intel/Compiler/11.1/064/mkl/lib/em64t -lmkl_intel_lp64  -lmkl_sequential -lmkl_core
BLAS_LIBS_SWITCH = external

# If you have nothing better, use the local copy :
# LAPACK_LIBS = /your/path/to/espresso/lapack-3.2/lapack.a
# LAPACK_LIBS_SWITCH = internal
# For IBM machines with essl (-D__ESSL): load essl BEFORE lapack !
# remember that LAPACK_LIBS precedes BLAS_LIBS in loading order

LAPACK_LIBS    =
LAPACK_LIBS_SWITCH = external

SCALAPACK_LIBS =

# nothing needed here if the the internal copy of FFTW is compiled
# (needs -D__FFTW in DFLAGS)

FFT_LIBS       =

# For parallel execution, the correct path to MPI libraries must
# be specified in MPI_LIBS (except for IBM if you use mpxlf)

MPI_LIBS       =

# IBM-specific: MASS libraries, if available and if -D__MASS is defined in FDFLAGS

MASS_LIBS      =

# ar command and flags - for most architectures: AR = ar, ARFLAGS = ruv

AR             = ar
ARFLAGS        = ruv

# ranlib command. If ranlib is not needed (it isn't in most cases) use
# RANLIB = echo

RANLIB         = ranlib

# all internal and external libraries - do not modify

FLIB_TARGETS   = all

LIBOBJS        = ../flib/ptools.a ../flib/flib.a ../clib/clib.a ../iotk/src/libiotk.a
LIBS           = $(SCALAPACK_LIBS) $(LAPACK_LIBS) $(FFT_LIBS) $(BLAS_LIBS) $(MPI_LIBS) $(MASS_LIBS) $(LD_LIBS)

# wget or curl - useful to download from network
WGET = wget -O

# topdir for linking espresso libs with plugins
TOPDIR = /home/liwei/espresso-5.0.1
3Â¥2013-05-05 14:40:59
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damao4361556

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ÒýÓûØÌû:
2Â¥: Originally posted by souledge at 2013-05-04 17:45:41
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4Â¥2013-05-05 14:45:31
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abbott

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sunyang1988: ½ð±Ò+1, лл½»Á÷ 2013-09-06 10:43:08
ÄãÓÐÈ·ÈÏ  ÄãËùÔڵĻúÆ÷ÉÏ£¬ gcc gfortran icc ifortµÈ°æ±¾Ò»Ö£¿
Chemistry[]==[]Chem[]is[]try!!!
5Â¥2013-09-05 09:47:39
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kobe6777

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6Â¥2013-09-12 01:39:22
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kobe6777

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7Â¥2013-09-12 01:40:01
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damao4361556

Ìú³æ (ÕýʽдÊÖ)

ÒýÓûØÌû:
6Â¥: Originally posted by kobe6777 at 2013-09-12 01:39:22
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8Â¥2013-09-12 09:03:07
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kobe6777

гæ (СÓÐÃûÆø)

ÒýÓûØÌû:
8Â¥: Originally posted by damao4361556 at 2013-09-12 09:03:07
PWSCF ÄãÕ¦ÕâôÍí »¹²»Ë¯ÄØ...

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