[Debichem-devel] FW: Help compiling ACESIII v. 3.0.7

[Veals, Jeffrey]

Hello All,

I recently downloaded ACES III 3.0.7 from the QTP web page.  I tried some the suggestions from the dialogue between  Michael Banck and Ajith Perera.  >From here:

http://web.archiveorange.com/archive/v/304OrIsCcGNywDSkNHbr

In particular I tried to model my GNUMakefile.chssi file to resemble as closely as possible to the way Michael describes in his comment on August 2. I have attached a copy of my make file as well as a copy of log file produced.

The problem appears to occur just as the test suite is about to begin. I don't receive an error from make, but the test suite is not run. When I try and use the executable that is produced for the ZMAT that is found in zmat_1.1.1.1, I receive the following error in my job.out file:

----------------------------------------------- Cartesian coordinates corresponding to internal coordinate input (Angstroms) ---------------------------------------------------------------- Z-matrix Atomic C o o r d i n a t e s Symbol Number X Y Z ---------------------------------------------------------------- AR 18 -1.05835450 -1.05835450 0.00000000 AR 18 -1.05835450 1.05835450 0.00000000 AR 18 1.05835450 -1.05835450 0.00000000 AR 18 1.05835450 1.05835450 0.00000000 ---------------------------------------------------------------- Interatomic distance matrix (Angstroms) AR AR AR AR [ 1] [ 2] [ 3] [ 4] AR [ 1] 0.00000 AR [ 2] 2.11671 0.00000 AR [ 3] 2.11671 2.99348 0.00000 AR [ 4] 2.99348 2.11671 2.11671 0.00000 @GEOPT-W, Archive file not created for single-point calculation. Initial xjoda is complete... Using Default jobflow = SCF_RHF_ENERGY Error: Cannot find jobflow SCF_RHF_ENERGY in default_jobflows file.

If anyone has already resolved this type issue, any help would be greatly appreciated. I have attached my GNUMakefile.chssi, the Makefile from the tests directory as well as the log produced by make that is printed to screen.

Some relevant background: I am running this on a linux system, the module that I use is mvapich2/intel, compilerpro-12.0.0.084/mkl/lib/intel64. Several other computational chemistry programs have been installed and run fine particularly nwchem, gamess, and gaussian. I am new to this group and I am in a multi-user environment and so I do not have root user access, I am building this in my home directory.

Best,

Jeffrey Veals




Info from GNUmakefile.chssi
##############TRIAL2##########################
ifeq ($(MACHNAME),jeff)
FFLAGS=-DMPIF2C -DMPI2 -DC_SUFFIX -DCB_SUFFIX -D__fortran -D__fortran77 -g -O2 -Wall
CFLAGS=-DMPIF2C -DMPI2 -DC_SUFFIX -DCB_SUFFIX -g -O2 -Wall
CPPFLAGS=-DMPIF2C -DMPI2 -DC_SUFFIX -DCB_SUFFIX -g -O2 -Wall
FC=mpif77
CC=mpicc
CPP=mpicxx
SERIAL_CPP=icpc
ARFLAGS=-rv
SIP_DIR=../sip
INCLUDE_DIRS=-I../include  -I$(SIP_DIR) -I../aces2/include
LIB_DIRS=-L../lib -O -L/opt/intel/compilerpro-12.0.0.084/mkl/lib/intel64/
#-Mnodedefaultunit #Im not sure about the meaning of this one
SIAL_COMPILER_LIBS= -lsial -lsip_shared -laces2 -lifcore
LIBS=-lsip -lsip_shared -lframelib -laces2 -lgeopt -lsymcor -laces2 -lerd -loed -ldup -lsip -lstdc++ -lmpich -Wl,--start-group -lmkl_intel_lp64 -lmkl_sequential -lmkl_core  -Wl,--end-group
Endif


Info from Makefile in tests directory
########################################
include ../GNUmakefile.chssi
# Default variable settings MPIRUN="mpirun ./xaces3 >./job.out" RUN_COMPARE="mpirun .xtest_compare " ENV_VARS=" " # Machine-specific variable settings ifeq ($(MACHNAME),jeff) WORKDIR=/home/jeffrey/scratch/${USER} endif ifeq ($(MACHNAME),submit2) WORKDIR=/scratch/ufhpc/${USER} endif ifeq ($(MACHNAME),jeff) PBS_LINES+="\#$ -q quantum.q" PBS_LINES+="\#$ -l walltime=16:00:00.0" PBS_LINES+="\#$ -N ACESIII_TEST" PBS_LINES+="\#$ -pe mpi 12" PBS_LINES+="\#$ -cwd" PBS_LINES+="\#$ -j y" ENV_VARS="module load mvapich2/intel" SET_ACES_EXE_PATH=setenv ACES_EXE_PATH MPIRUN="mpirun -np 12 ACES_EXE_PATH=$(ACES3_EXE) ./xaces3 >job.out" RUN_COMPARE="mpirun -np 12 ACES_EXE_PATH=$(ACES3_EXE) ./xtest_compare " endif



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