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Hello All,
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<div style="color:rgb(0,0,0); font-family:Calibri,sans-serif; font-size:14px">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: </div>
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<div style="color:rgb(0,0,0); font-family:Calibri,sans-serif; font-size:14px"><a href="http://web.archiveorange.com/archive/v/304OrIsCcGNywDSkNHbr" target="_blank">http://web.archiveorange.com/archive/v/304OrIsCcGNywDSkNHbr</a> </div>
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<div style="color:rgb(0,0,0); font-family:Calibri,sans-serif; font-size:14px">In particular I tried to model my <span class="Apple-style-span" style="font-family:monospace; font-size:12px; line-height:15px; white-space:pre-wrap">GNUMakefile.chssi file to resemble
as closely as possible to the way Michael describes in his comment on August 2. I have attached a portion of the make file as well as a portion of the log file produced.
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<div style="color:rgb(0,0,0); font-family:Calibri,sans-serif; font-size:14px"><span class="Apple-style-span" style="font-family:monospace; font-size:12px; line-height:15px; white-space:pre-wrap">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 does not run. When I try and use the executable that is produced(in the main/ directory) for the ZMAT input that is found in zmat_1.1.1.1, I receive the following error in my job.out file:</span></div>
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<div><font class="Apple-style-span" face="monospace"><span class="Apple-style-span" style="font-size:12px; line-height:15px; white-space:pre-wrap">----------------------------------------------- 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
<font class="Apple-style-span" color="#ff0000">Error: Cannot find jobflow SCF_RHF_ENERGY in default_jobflows file.</font></span></font></div>
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<div><font class="Apple-style-span" face="monospace"><span class="Apple-style-span" style="font-size:12px; line-height:15px; white-space:pre-wrap">If anyone has already resolved this type issue, any help would be greatly appreciated. I have attached my
</span></font><span class="Apple-style-span" style="font-family:monospace; font-size:12px; line-height:15px; white-space:pre-wrap">GNUMakefile.chssi, the Makefile from the tests directory as well as the log produced by make that is printed to screen. </span></div>
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<div><font class="Apple-style-span" face="monospace"><span class="Apple-style-span" style="font-size:12px; line-height:15px; white-space:pre-wrap">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. </span></font></div>
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<div><font class="Apple-style-span" face="monospace"><span class="Apple-style-span" style="font-size:12px; line-height:15px; white-space:pre-wrap">Best,</span></font></div>
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<div><font class="Apple-style-span" face="monospace"><span class="Apple-style-span" style="font-size:12px; line-height:15px; white-space:pre-wrap">Jeffrey Veals</span></font></div>
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<div><font class="Apple-style-span" color="#ff0000" face="monospace"><span class="Apple-style-span" style="font-size:12px; line-height:15px; white-space:pre-wrap">Info from GNUmakefile.chssi</span></font></div>
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<div>##############TRIAL2##########################</div>
<div>ifeq ($(MACHNAME),jeff)</div>
<div>FFLAGS=-DMPIF2C -DMPI2 -DC_SUFFIX -DCB_SUFFIX -D__fortran -D__fortran77 -g -O2 -Wall</div>
<div>CFLAGS=-DMPIF2C -DMPI2 -DC_SUFFIX -DCB_SUFFIX -g -O2 -Wall</div>
<div>CPPFLAGS=-DMPIF2C -DMPI2 -DC_SUFFIX -DCB_SUFFIX -g -O2 -Wall</div>
<div>FC=mpif77</div>
<div>CC=mpicc</div>
<div>CPP=mpicxx</div>
<div>SERIAL_CPP=icpc</div>
<div>ARFLAGS=-rv</div>
<div>SIP_DIR=../sip</div>
<div>INCLUDE_DIRS=-I../include -I$(SIP_DIR) -I../aces2/include</div>
<div>LIB_DIRS=-L../lib -O -L/opt/intel/compilerpro-12.0.0.084/mkl/lib/intel64/</div>
<div>#-Mnodedefaultunit #Im not sure about the meaning of this one</div>
<div>SIAL_COMPILER_LIBS= -lsial -lsip_shared -laces2 -lifcore</div>
<div>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</div>
<div>Endif</div>
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<div><font class="Apple-style-span" color="#ff0000" face="monospace"><span class="Apple-style-span" style="font-size:12px; line-height:15px; white-space:pre-wrap">Info from Makefile in tests directory</span></font></div>
<div><span class="Apple-style-span" style="font-family:monospace; font-size:12px; line-height:15px; white-space:pre-wrap">########################################</span></div>
<div><span class="Apple-style-span" style="font-family:monospace; font-size:12px; line-height:15px; white-space:pre-wrap">include ../GNUmakefile.chssi</span></div>
<div><font class="Apple-style-span" face="monospace"><span class="Apple-style-span" style="font-size:12px; line-height:15px; white-space:pre-wrap"># 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 </span></font></div>
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