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Error in Optimization and frequency calculation #43
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Dear Kalpa08, |
Thank you for your kind response. cp $HomeDir/SingletOrbitals.RasOrb $WorkDir Here SingletOrbitals.RasOrb will be copied to the working directory before the before the molcas calculation starts. But after running the molcas_input.py (during OpenMolcas input generation for Optimization and frequency calculation given in the sharc-md tutorial) file these following two files generated: KEYSTROKES.molcas_input , run_MOLCAS.sh. And no any files like SingletOrbitals.RasOrb was not there. So the run_MOLCAS.sh script stopped at the copy line as it is unable to find the SingletOrbitals.RasOrb file. Also in the job.err file it was written as: cp: cannot stat ‘/home/kalpa.bhu/CALC/sharc/tutorial/Opt_Freq/SingletOrbitals.RasOrb’: No such file or directory So can you please tell me where I will get this file prior to the calculation? should it have been automatically generated after running molcas_input.py ? I followed this tutorial: https://sharc-md.org/wp-content/uploads/2023/04/SHARC_Tutorial.pdf ( page no. 8) |
The error message from cp should not be a problem. If you do the first calculation, there will be no file, and thus nothing will be copied, but the rest of the script should still run. You should have deactivated (commented out) the lines ">> COPY FORCE SingletOrbitals.RasOrb INPORB" and "LUMORB" in the input script. For a later calculation, the file will be there, so it will be copied. If you activate the COPY and LUMORB lines, then OpenMolcas will use the file as starting orbitals. I think the error message from OpenMolcas is not related to the cp error message. |
I have commented out the line ">> COPY FORCE SingletOrbitals.RasOrb INPORB" and "LUMORB" and ran the run script. Again the same error is coming. Also please let me know whether its an installation problem of OpenMolcas or input problem of OpenMolcas from my side. |
I just saw that your coordinates are all virtually zero: |
Thank you very much for showing this error. |
Hi Kalpa08, |
hello sir, Thanks & regard, |
I did the following steps I am attaching my output files: https://drive.google.com/drive/folders/1yKptVEin2D2mIkjvut5tOM7HhDE-svr9?usp=drive_link |
Okay, Thank you Sir. |
Dear sir, Thanks & regards. |
Hello Lukhmanul Hakeem k. |
Dear Sharc-md Developers
I was doing a simple optimization and frequency calculation using sharc & OpenMolcas given in the very first tutorial of sharc-md software where at first it creates one OpenMolcas input file for the calculation. After running the calculation I have encountered the following problems in the output file.
Can anyone give me any solution to this problem, please let me know how to overcome this error
......................................................................................................................................
.
.
--- Stop Module: gateway at Tue Apr 18 14:30:16 2023 /rc=RC_ALL_IS_WELL ---
*** files: xmldump
saved to directory /home/kalpa.bhu/CALC/sharc/tutorial/Opt_Freq
--- Module gateway spent 5 seconds ---
--- Start Module: seward at Tue Apr 18 14:30:16 2023 ---
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
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Title:
Molcas-Opt
mVirt /= nVirt
mVirt,nVirt= 0 23
[ process 0]: xquit (rc = 128): INTERNAL_ERROR
Program aborted. Backtrace:
#0 0x663301 in ???
#1 0x53bf9d in ???
#2 0x420af7 in ???
#3 0x41e9cd in ???
#4 0x41c5a2 in ???
#5 0x406e6e in ???
#6 0x4061d0 in ???
#7 0x2b391dc74494 in ???
#8 0x40620a in ???
#9 0xffffffffffffffff in ???
--- Stop Module: seward at Tue Apr 18 14:30:22 2023 /rc=-6 ---
*** files: MOLCAS.guessorb.h5
saved to directory /home/kalpa.bhu/CALC/sharc/tutorial/Opt_Freq
--- Module seward spent 6 seconds ---
.########################.
.# Non-zero return code #.
.########################.
Can anyone please tell me what could be the problem
Here I am giving you the Molcas.input file and the run script to run the job.
** MOLCAS.input generated by molcas_input.py Version 2.1
&GATEWAY
COORD
6
C1 -0.000020868 -0.000036233 -0.000000000
H2 -0.000021817 0.000026509 -0.000000000
H3 0.000033877 -0.000005569 0.000000000
N4 0.000033189 0.000057624 -0.000000000
H5 -0.000056178 0.000004170 -0.000000000
H6 0.000031798 -0.000046500 0.000000000
GROUP = nosym
TITLE = Molcas-Opt
BASIS = cc-pVDZ
** ================ Optimization ================
&SEWARD
&RASSCF
SPIN = 1
NACTEL = 6,0,0
INACT = 5
RAS2 = 4
CIROOT = 4,4,1
LUMORB
RLXROOT = 1
&SLAPAF
** ================ Frequencies ================
&MCKINLEY
Script:
#!/bin/bash
#SBATCH -N 1
#SBATCH --ntasks-per-node=1
#SBATCH --error=job.%J.err
#SBATCH --time=6:00:00
#$ -N MCASOpt_Fr
#$ -S /bin/bash
#$ -cwd
module load netcdf/4.4.1.1/intel
module load intel/2019.5.281
module load conda-python/3.7
module load hdf5-1.12.0
. /home/apps/spack/share/spack/setup-env.sh
spack load intel-oneapi-mkl@2021.3.0
module load mpich/3.3.2
export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/home/kalpa.bhu/slurm-library:/usr/lib64
PRIMARY_DIR=/home/kalpa.bhu/CALC/sharc/tutorial/Opt_Freq
SCRATCH_DIR=/scratch/kalpa.bhu/SHARC_SCRATCH/WORK
export MOLCAS=/home/kalpa.bhu/SOFTWARES/parallel_openmolcas/OpenMolcas/build
export MOLCASMEM=500
export MOLCASDISK=0
export MOLCASRAMD=0
export MOLCAS_MOLDEN=ON
#export MOLCAS_CPUS=1
#export OMP_NUM_THREADS=1
export Project="MOLCAS"
export HomeDir=$PRIMARY_DIR
export CurrDir=$PRIMARY_DIR
export WorkDir=$SCRATCH_DIR/$Project/
ln -sf $WorkDir $CurrDir/WORK
cd $HomeDir
mkdir -p $WorkDir
cp $HomeDir/SingletOrbitals.RasOrb $WorkDir
$MOLCAS/bin/pymolcas MOLCAS.input &> $CurrDir/MOLCAS.log
cp $WorkDir/SingletOrbitals.* $HomeDir
#mkdir -p $HomeDir/TRD/
#cp $WorkDir/TRD2_* $HomeDir/TRD/
rm -r $SCRATCH_DIR
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