纯净版G09d的Intel快速编译指南

smutao

ruixif 发表于 2016-1-10 13:44
你跑测试文件能跑过去多少个？

还没测试过 怎么测试？

ruixif

你看下源码文件夹里，应该有测试文件。测试方法见这里：http://www.gaussian.com/g_tech/g_ur/m_testjobs.htm

我编译的时候用的2016 update1的Intel 编译器，在link的环节出错了。可能是mpi 的环境变量有问题。

smutao

ruixif 发表于 2016-1-11 07:34
你看下源码文件夹里，应该有测试文件。测试方法见这里：http://www.gaussian.com/g_tech/g_ur/m_testjobs.h ...

是严格按照本教程操作的吗？

ruixif

smutao 发表于 2016-1-11 09:02
是严格按照本教程操作的吗？

环境变量脚本不同，我就找了类似的运行了，还是出错。我还没发现我的操作有逻辑问题。

北纬18°

intel ps xe 2015,
mkl/tools 目录下，没有 environment 文件夹，
mkl/lib 目录下，也没有 em64t文件夹，
怎么办？

ruixif

北纬18° 发表于 2016-1-22 11:18
intel ps xe 2015,
mkl/tools 目录下，没有 environment 文件夹，
mkl/lib 目录下，也没有 em64t文件夹 ...

你用grep搜一下咯，新版的composer xe很多脚本文件还有.a文件名字是不一样的。

北纬18°

ruixif 发表于 2016-1-27 12:56
你用grep搜一下咯，新版的composer xe很多脚本文件还有.a文件名字是不一样的。

grep ? 用grep 怎么搜？
我倒是用 find 搜过，没有.

smutao

北纬18° 发表于 2016-1-23 00:18
intel ps xe 2015,
mkl/tools 目录下，没有 environment 文件夹，
mkl/lib 目录下，也没有 em64t文件夹 ...

ls /data/share/intel/Compiler/11.1/073/mkl/lib/em64t
libmkl_avx.so                        libmkl_core.so               libmkl_intel_thread.a          libmkl_sequential.so
libmkl_blacs_ilp64.a                libmkl_def.so               libmkl_intel_thread.so          libmkl_solver_ilp64.a
libmkl_blacs_intelmpi_ilp64.a        libmkl_em64t.a               libmkl_lapack95_ilp64.a          libmkl_solver_ilp64_sequential.a
libmkl_blacs_intelmpi_ilp64.so        libmkl_gf_ilp64.a      libmkl_lapack95_lp64.a          libmkl_solver_lp64.a
libmkl_blacs_intelmpi_lp64.a        libmkl_gf_ilp64.so     libmkl_lapack.so                  libmkl_solver_lp64_sequential.a
libmkl_blacs_intelmpi_lp64.so        libmkl_gf_lp64.a       libmkl_mc3.so                  libmkl_vml_avx.so
libmkl_blacs_lp64.a                libmkl_gf_lp64.so      libmkl_mc.so                  libmkl_vml_def.so
libmkl_blacs_openmpi_ilp64.a        libmkl_gnu_thread.a    libmkl_p4n.so                  libmkl_vml_mc2.so
libmkl_blacs_openmpi_lp64.a        libmkl_gnu_thread.so   libmkl_pgi_thread.a          libmkl_vml_mc3.so
libmkl_blacs_sgimpt_ilp64.a        libmkl_intel_ilp64.a   libmkl_pgi_thread.so          libmkl_vml_mc.so
libmkl_blacs_sgimpt_lp64.a        libmkl_intel_ilp64.so  libmkl_scalapack_ilp64.a   libmkl_vml_p4n.so
libmkl_blas95_ilp64.a                libmkl_intel_lp64.a    libmkl_scalapack_ilp64.so  locale
libmkl_blas95_lp64.a                libmkl_intel_lp64.so   libmkl_scalapack_lp64.a
libmkl_cdft_core.a                libmkl_intel_sp2dp.a   libmkl_scalapack_lp64.so
libmkl_core.a                        libmkl_intel_sp2dp.so  libmkl_sequential.a

ls /data/share/intel/Compiler/11.1/073/mkl/tools/environment/
mklvars32.csh  mklvars32.sh  mklvars64.csh  mklvars64.sh  mklvarsem64t.csh  mklvarsem64t.sh


ls /data/share/intel/Compiler/11.1/073/lib/intel64
codecov_libFNP.so   libclusterguide_stats.so  libifcoremt.a         libimf.a           libipgo.a          libsvml.a
crtclusterbegin.o   libcxaguard.a              libifcoremt_pic.a  libimf.so           libirc.a          libsvml.so
crtclusterend.o     libcxaguard.so              libifcoremt.so         libintlc.so           libirc_s.a          locale
for_main.o            libcxaguard.so.5              libifcoremt.so.5         libintlc.so.5           libirc.so          sharable_init.o
icc_libFNP.so            libdecimal.a              libifcore_pic.a         libiomp5.a           libomp_db.so   tselect_libFNP.so
icpc_libFNP.so            libguide.a                      libifcore.so         libiomp5.so           libompstub.a
ifort_libFNP.so     libguide.so                      libifcore.so.5         libiompprof5.a    libompstub.so
init.o                    libguide_stats.a              libifport.a         libiompprof5.so   libpdbx.a
libclompc.so            libguide_stats.so              libifport.so         libiompstubs5.a   libpdbx.so
libclusterguide.so  libifcore.a                      libifport.so.5         libiompstubs5.so  libpdbx.so.5

找包含这些库文件的文件夹

北纬18°

smutao 发表于 2016-1-27 23:24
ls /data/share/intel/Compiler/11.1/073/mkl/lib/em64t
libmkl_avx.so                        libmkl_core.so               libmkl ...

/data/share/intel/Compiler/11.1/073/mkl/lib/em64t
/opt/intel/composer_xe_2015.6.233/mkl/lib/intel64

/data/share/intel/Compiler/11.1/073/mkl/tools/environment
/opt/intel/composer_xe_2015.6.233/mkl/bin

/data/share/intel/Compiler/11.1/073/lib/intel64
/opt/intel/composer_xe_2015.6.233/compiler/lib/intel64

smutao

北纬18° 发表于 2016-1-27 23:41
/data/share/intel/Compiler/11.1/073/mkl/lib/em64t
/opt/intel/composer_xe_2015.6.233/mkl/lib/intel ...

good

北纬18°

#########################################################################################################
/opt/intel/composer_xe_2015.6.233/bin/intel64/ifort -L/opt/intel/composer_xe_2015.6.233/compiler/lib/intel64 -WB -i8 -w -ftz -fp-relaxed -static-intel -fp_speculation=safe  -openmp -fpp2 -auto   -fpemu=silent -O3 -o g09 ml0.o   util.a -Wl,--start-group /opt/intel/composer_xe_2015.6.233/mkl/lib/intel64/libmkl_intel_ilp64.a /opt/intel/composer_xe_2015.6.233/mkl/lib/intel64/libmkl_intel_thread.a /opt/intel/composer_xe_2015.6.233/mkl/lib/intel64/libmkl_core.a -Wl,--end-group -lpthread
ml0.o: In function `MAIN__':
ml0.f:(.text+0x5c5): undefined reference to `linend_'
ml0.f:(.text+0x7a7): undefined reference to `linend_'
ml0.f:(.text+0xb15): undefined reference to `linend_'
ml0.f:(.text+0xba8): undefined reference to `linend_'
ml0.f:(.text+0xbe2): undefined reference to `linend_'
ml0.o:ml0.f:(.text+0xc43): more undefined references to `linend_' follow
util.a(chain.o): In function `chain_':
chain.f:(.text+0x123): undefined reference to `lbit1_'
chain.f:(.text+0x132): undefined reference to `lbit1_'
chain.f:(.text+0x81f): undefined reference to `linend_'
util.a(chainx.o): In function `chainx_':
chainx.f:(.text+0xae): undefined reference to `lbit1_'
chainx.f:(.text+0x4dd): undefined reference to `strout_'
chainx.f:(.text+0x5a9): undefined reference to `rwmol_'
util.a(cpname.o): In function `cpname_':
cpname.f:(.text+0x1b): undefined reference to `linend_'
cpname.f:(.text+0x63): undefined reference to `linend_'
cpname.f:(.text+0x106): undefined reference to `linend_'
cpname.f:(.text+0x14b): undefined reference to `linend_'
util.a(drum.o): In function `drum_':
drum.f:(.text+0x235): undefined reference to `lbit1_'
drum.f:(.text+0x2a4): undefined reference to `rwmol_'
drum.f:(.text+0x426): undefined reference to `strout_'
drum.f:(.text+0x59c): undefined reference to `lbit1_'
drum.f:(.text+0x6cc): undefined reference to `linend_'
drum.f:(.text+0x71c): undefined reference to `linend_'
drum.f:(.text+0x773): undefined reference to `lbit1_'
drum.f:(.text+0x7c9): undefined reference to `lbit1_'
drum.f:(.text+0x7fa): undefined reference to `lbit1_'
drum.f:(.text+0x816): undefined reference to `lbit1_'
drum.f:(.text+0x861): undefined reference to `lindal_'
drum.f:(.text+0xa25): undefined reference to `linend_'
util.a(fileio.o): In function `fileio_':
fileio.f:(.text+0x14c): undefined reference to `lclear_'
util.a(fixnam.o): In function `fixnam_':
fixnam.f:(.text+0x29): undefined reference to `linend_'
fixnam.f:(.text+0x3f): undefined reference to `linend_'
fixnam.f:(.text+0x62): undefined reference to `linend_'
fixnam.f:(.text+0x1fd): undefined reference to `linend_'
util.a(getcmc.o): In function `getcmc_':
getcmc.f:(.text+0x82): undefined reference to `linend_'
util.a(getcrd.o):getcrd.f:(.text+0x123): more undefined references to `linend_' follow
util.a(intkmc.o): In function `intkmc_':
intkmc.f:(.text+0x46): undefined reference to `steqcc_'
intkmc.f:(.text+0x70): undefined reference to `steqcc_'
intkmc.f:(.text+0x9a): undefined reference to `steqcc_'
intkmc.f:(.text+0xc4): undefined reference to `steqcc_'
intkmc.f:(.text+0xee): undefined reference to `steqcc_'
util.a(intkmc.o):intkmc.f:(.text+0x118): more undefined references to `steqcc_' follow
util.a(lnk1e.o): In function `lnk1e_':
lnk1e.f:(.text+0x124): undefined reference to `linend_'
lnk1e.f:(.text+0x1b3): undefined reference to `linend_'
util.a(nextfn.o): In function `nextfn_':
nextfn.f:(.text+0x28): undefined reference to `linend_'
util.a(nproc.o): In function `nproc_':
nproc.f:(.text+0x70): undefined reference to `lbit1_'
nproc.f:(.text+0x147): undefined reference to `lbit1_'
nproc.f:(.text+0x263): undefined reference to `linint_'
nproc.f:(.text+0x336): undefined reference to `linint_'
util.a(prsarg.o): In function `prsarg_':
prsarg.f:(.text+0x2d7): undefined reference to `steqcc_'
prsarg.f:(.text+0x335): undefined reference to `steqcc_'
prsarg.f:(.text+0x393): undefined reference to `steqcc_'
prsarg.f:(.text+0x3f1): undefined reference to `steqcc_'
prsarg.f:(.text+0x44f): undefined reference to `steqcc_'
util.a(prsarg.o):prsarg.f:(.text+0x4d1): more undefined references to `steqcc_' follow
util.a(rdcard.o): In function `rdcard_':
rdcard.f:(.text+0x6f): undefined reference to `linend_'
util.a(rmquot.o): In function `rmquot_':
rmquot.f:(.text+0x1a1): undefined reference to `linend_'
util.a(setenv.o): In function `setenv_':
setenv.f:(.text+0x24): undefined reference to `linend_'
setenv.f:(.text+0x35): undefined reference to `linend_'
util.a(setfil.o): In function `setfil_':
setfil.f:(.text+0x74): undefined reference to `linend_'
util.a(setfil.o):setfil.f:(.text+0x8e): more undefined references to `linend_' follow
util.a(tstamp.o): In function `tstamp_':
tstamp.f:(.text+0x9e): undefined reference to `lbit1_'
tstamp.f:(.text+0xb8): undefined reference to `linend_'
util.a(tstfil.o): In function `tstfil_':
tstfil.f:(.text+0xad): undefined reference to `linend_'
tstfil.f:(.text+0x15f): undefined reference to `linend_'
tstfil.f:(.text+0x2a1): undefined reference to `linend_'
tstfil.f:(.text+0x2be): undefined reference to `linend_'
util.a(tstfil.o):tstfil.f:(.text+0x4d1): more undefined references to `linend_' follow
util.a(dotstm.o): In function `dotstm_':
dotstm.f:(.text+0x21): undefined reference to `lbit1_'
dotstm.f:(.text+0x5a): undefined reference to `lbit1_'
util.a(getatf.o): In function `getatf_':
getatf.f:(.text+0x23): undefined reference to `linend_'
getatf.f:(.text+0x15a): undefined reference to `linend_'
getatf.f:(.text+0x18b): undefined reference to `linend_'
util.a(geteni.o): In function `geteni_':
geteni.f:(.text+0x33): undefined reference to `linend_'
geteni.f:(.text+0x11e): undefined reference to `linend_'
util.a(gfname.o): In function `gfname_':
gfname.f:(.text+0x24): undefined reference to `steqcc_'
gfname.f:(.text+0x67): undefined reference to `steqcc_'
gfname.f:(.text+0xaa): undefined reference to `steqcc_'
gfname.f:(.text+0xed): undefined reference to `steqcc_'
gfname.f:(.text+0x130): undefined reference to `steqcc_'
util.a(gfname.o):gfname.f:(.text+0x173): more undefined references to `steqcc_' follow
util.a(gsetmp.o): In function `gsetmp_':
gsetmp.f:(.text+0x2d): undefined reference to `linend_'
util.a(igtiop.o): In function `igtiop_':
igtiop.f:(.text+0x80): undefined reference to `linend_'
util.a(ntrini.o): In function `ntrini_':
ntrini.f:(.text+0x24): undefined reference to `lclear_'
ntrini.f:(.text+0x35): undefined reference to `lclear_'
ntrini.f:(.text+0xd3): undefined reference to `lclear_'
util.a(pcck.o): In function `pcck_':
pcck.f:(.text+0x314): undefined reference to `linear_'
util.a(putfsz.o): In function `putfsz_':
putfsz.f:(.text+0xd3): undefined reference to `linend_'
make: *** [g09] Error 1
bsd/g09.make:356: recipe for target 'g09' failed

#####################################################################################

为什么重视出这种莫名其妙的错误？
该怎么办？？？

smutao

北纬18° 发表于 2016-1-28 01:31
#################################################################################################### ...

从头重新弄试试。。。

北纬18°

smutao 发表于 2016-1-28 03:07
从头重新弄试试。。。

试过了，还是一样啊。。。。。。

北纬18°

smutao 发表于 2016-1-28 03:07
从头重新弄试试。。。

新版中mkl没有libmkl_solver_ilp64.a 文件

smutao

北纬18° 发表于 2016-1-28 06:24
新版中mkl没有libmkl_solver_ilp64.a 文件

以前好像遇到过相同的问题
后来就直接不用了 换到了现在的intel编译器
确实是因为版本不一样了
想办法用老版的intel试试
感觉不同版本差别不会很大