[CPMD-list] problems in starting cpmd
Silviu Zilberman
silviu at Princeton.EDU
Tue May 9 13:04:44 CEST 2006
Hi,
I downloaded and installed the latest CPMD v3.11.1 on our opteron
cluster, using intel v9 compiler (below is the header of the makefile).
When running a serial job, I keep getting a message that cpmd.x is not
found:
eyring: [103]> ./cpmd.x amide.in > amide.out&
[1] 21593
eyring: [104]> zsh: command not found: ./cpmd.x
Then if I run it in parallel I get:
eyring: [102]> mpirun -np 1 cpmd.x amide.in > amide.out&
[1] 21533
eyring: [103]> /opt/mpich.intel/bin//mpirun:
/home/silviu/Work/Calculations/CPMD/dipole/cpmd.x: /lib/ld64.so.1: bad
ELF interpreter: No such file or directory
Indeed there is no such file /lib/ld64.so.1 but there are other 64 bit
ld's in a different directory:
eyring: [105]> ls /lib64/ld*
/lib64/ld-2.3.2.so* /lib64/ld-linux-x86-64.so.2@
/lib64/ld-lsb-x86-64.so.1@
Any ideas how to fix these problems? Is it related to my choice of
Blas/Lapack libraries?
Thanks, Silviu.
-----------------------------------------------------------------------
Makefile:
#----------------------------------------------------------------------------
# Makefile for cpmd.x (plane wave electronic calculation)
# Configuration: IFORT-AMD64-MPI
# Creation of Makefile: May 9 2006
# on Linux eyring 2.4.21-32.ELsmp #1 SMP Wed May 18 13:27:11 EDT 2005
x86_64 x86_64 x86_64 GNU/Linux
# Author: silviu
#----------------------------------------------------------------------------
#
SHELL = /bin/sh
#
#--------------- Default Configuration for IFORT-AMD64-MPI ---------------
SRC = .
DEST = .
BIN = .
#QMMM_FLAGS = -D__QMECHCOUPL
#QMMM_LIBS = -L. -lmm
FFLAGS = -O -r8
#LFLAGS = -L/usr/lib64/ -llapack -L/opt/ATLAS/lib/ -lf77blas -lcblas
-latlas /opt/acml2.5.0/gnu64/lib/libacml.so -lg2c -static
LFLAGS = /usr/local/lib/libgoto_opt64-r0.96.so
/opt/acml2.5.0/gnu64/lib/libacml.so -lg2c -static
CFLAGS =
CPP = /lib/cpp -P -C -traditional
CPPFLAGS = -D__alpha -DPOINTER8 -DLAPACK -DFFT_DEFAULT -DALPHALINUX \
-DMYRINET -DPARALLEL=parallel -DMP_LIBRARY=__MPI -DLINUX_IA64_INTEL
NOOPT_FLAG =
CC = mpicc -O2 -Wall -m64
FC = mpif90 -c
LD = mpif90
AR = ar
#----------------------------------------------------------------------------
# Personal Configuration
#----------------------------------------------------------------------------
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