AMBER Archive (2008)

Subject: Re: AMBER: compiling PMEMD spits out lots of -tp not supported and hangs @ pmemd.f90

From: Robert Duke (rduke_at_email.unc.edu)
Date: Fri Dec 05 2008 - 15:15:55 CST

I would be looking at getting either an updated or downlevel (10, known good
release) of the compiler...
Regards - Bob Duke
----- Original Message -----
From: "Starr Hazard" <hazards_at_musc.edu>
To: <amber_at_scripps.edu>
Sent: Friday, December 05, 2008 4:10 PM
Subject: Re: AMBER: compiling PMEMD spits out lots of -tp not supported and
hangs @ pmemd.f90

>I tried replacing -tpp7 with -xHost in all three cases. It whined about
>overriding xHost with xP and stopped at the same place.
>
> Then I changed in the third instance
>
> F90_OPT_HI = -tpp7 -xP -ip -O3 to F90_OPT_HI = -xP -ip -O3
>
> And it stopped at the same place.
>
> Starr
>
> David Watson wrote:
>> You might want to change the -tpp7 to -xHost if you are using the ifort
>> 11.0 compiler, although you will only be able to take advantage of the
>> optimizations of the hardware on the machine you are compiling it on.
>> This is fine if you are compiling/running on the same architecture.
>>
>> On Dec 5, 2008, at 2:12 PM, Hazard, E. Starr wrote:
>>
>>
>>> Here's how I set up pmemd
>>>
>>> ./configure linux_em64t ifort mpich2 pubfft nobintraj
>>>
>>>
>>> Here's my config.h
>>>
>>> MATH_DEFINES =
>>> MATH_LIBS =
>>> IFORT_RPATH = /share/apps/intel/lib/intel64:/share/apps/intel/lib/
>>> intel64:/share/apps/intel/mkl/lib/em64t:/share/apps/mpich2-
>>> intel_11_install/lib:/share/apps/ccp4-6.0.2/lib:/opt/openmpi/1.1.4/
>>> lib:/opt/lava/6.1/linux2.6-glibc2.3-ia32e/lib
>>> MATH_DEFINES = -DMKL
>>> MATH_LIBS = /share/apps/intel/mkl/lib/em64t/libmkl_intel_lp64.a /
>>> share/apps/intel/mkl/lib/em64t/libmkl_core.a /share/apps/intel/mkl/
>>> lib/em64t/libmkl_sequential.a
>>> FFT_DEFINES = -DPUBFFT
>>> FFT_INCLUDE =
>>> FFT_LIBS =
>>> NETCDF_HOME = /home/hazards/COMPILE/amber10/src/netcdf
>>> NETCDF_DEFINES = -DBINTRAJ
>>> NETCDF_MOD = netcdf.mod
>>> NETCDF_LIBS = $(NETCDF_HOME)/lib/libnetcdf.a
>>> MPI_HOME = /share/apps/mpich2-intel_11_install
>>> MPI_DEFINES = -DMPI -DSLOW_NONBLOCKING_MPI
>>> MPI_INCLUDE = -I$(MPI_HOME)/include
>>> MPI_LIBDIR = $(MPI_HOME)/lib
>>> MPI_LIBS = -L$(MPI_LIBDIR) -lmpich -lrt -luuid -lpthread
>>> DIRFRC_DEFINES = -DDIRFRC_EFS -DDIRFRC_COMTRANS -DDIRFRC_NOVEC
>>> CPP = /lib/cpp
>>> CPPFLAGS = -traditional -P
>>> F90_DEFINES = -DFFTLOADBAL_2PROC
>>>
>>> F90 = ifort
>>> MODULE_SUFFIX = mod
>>> F90FLAGS = -c -auto
>>> F90_OPT_DBG = -g -traceback
>>> F90_OPT_LO = -tpp7 -O0
>>> F90_OPT_MED = -tpp7 -O2
>>> F90_OPT_HI = -tpp7 -xP -ip -O3
>>> F90_OPT_DFLT = $(F90_OPT_HI)
>>>
>>> CC = gcc
>>> CFLAGS =
>>>
>>> LOAD = ifort
>>> LOADFLAGS =
>>> LOADLIBS = -limf -lsvml -Wl,-rpath=$(IFORT_RPATH)
>>>
>>>
>>> make install hums along nicely up to this point and then hangs here for
>>> a LONG time (up to 20 minutes)
>>>
>>> /lib/cpp -traditional -P -I/share/apps/mpich2-intel_11_install/
>>> include -DPUBFFT -DBINTRAJ -DMPI -DSLOW_NONBLOCKING_MPI -DDIRFRC_EFS -DDIRFRC_COMTRANS
>>> -DDIRFRC_NOVEC -DMKL -DFFTLOADBAL_2PROC pmemd.fpp pmemd.f90
>>> ifort -c -auto -tpp7 -xP -ip -O3 pmemd.f90
>>> ifort: command line remark #10148: option '-tp' not supported
>>>
>>>
>>> should I just keep waiting?
>>>
>>>
>>>
>>>
>>>
>>>
>>> Then hangs.... not for 5 minutes but up to 20.
>>>
>>
>>
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