Lakshmi -
Get the "March 2005 configuration update for pmemd" package from the amber website, amber.scripps.edu. A link to it is at the bottom of the "configuring amber 8 for various architectures section". Once you have gunzip'd and untar'd it, do a "./new_configure -help". NOTE the new_ prefix. I vaguely recollect there is a readme explaining all the hocus-pocus involved. The problem with amber 8 was that it was released right in the teeth of a heck of a lot of compiler and operating system instability, so we basically couldn't get all this stuff right at the time of release.
Best Regards - Bob Duke
----- Original Message -----
From: Mahalakshmi Sahasranaman
To: amber.scripps.edu
Sent: Monday, May 15, 2006 2:12 PM
Subject: AMBER: installation problem
Dear Amber users,
I have installed Amber8 on pentium 4. I am trying to install pmemd of amber8 on pentium4 and I am having difficulty. I had installed Intel compiler for linux 9.0. SO I did
source /opt/intel/fc/9.0/bin/ifortvars.sh
Here below I have attached the contents of my "linux_p4.ifort.nopar" file which I created.
setenv PREPROCFLAGS "-DDIRFRC_VECT_OPT"
setenv CPP "/lib/cpp -traditional "
setenv OPT_LO "ifort -c -auto -tpp7 -mp1 -O0"
setenv OPT_MED "ifort -c -auto -tpp7 -mp1 -O2"
setenv OPT_HI "ifort -c -auto -tpp7 -xW -mp1 -ip -O3"
setenv LOAD "ifort"
setenv LOADLIB " -limf -lsvml"
Then I did ./configure linux_p4 ifort nopar and created the config.h file. I did make install in the dir $AMBERHOME/src/pmemd/src and it gets hung up with the following message :
cd src; make install
make[1]: Entering directory `/usr/local/amber8/src/pmemd/src'
../Compile OPT_HI -P nmr_calls.f90
cat nmr_calls.f90 | /lib/cpp -traditional -P -DDIRFRC_VECT_OPT > _nmr_calls_.f90
ifort -c -auto -tpp7 -xW -mp1 -ip -O3 _nmr_calls_.f90
_nmr_calls_.f90(227) : (col. 2) remark: LOOP WAS VECTORIZED.
_nmr_calls_.f90(228) : (col. 2) remark: LOOP WAS VECTORIZED.
Is there any mistake in these ? Please let me know how to get the pmemd of amber8 compiled ?
Thanks,
Lakshmi
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Received on Wed May 17 2006 - 06:07:09 PDT
