Hello,
I'm hoping to get a minimization issue resolved! Thanks in advance for any help!
Here is my minimization script:
#!/bin/bash
cat > mdin.in << EOF
minimization
&cntrl
imin=1, ntpr=100, ntwx=100, maxcyc=10000,
ntb=1,
&end
EOF
# execute sander
sander -O -i mdin.in -o min1.o -p hyd.parm7 -c hyd.rst7 -r min1.x -x min1.nc -e$
And here is the following error that I am receiving:
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x7FFEC5F882E7
#1 0x7FFEC5F888EE
#2 0x30E3E3269F
#3 0x54DE60 in nb_adjust_
#4 0x54FE2D in ewald_force_
#5 0x700E42 in force_
#6 0x4E6719 in runmin_
#7 0x4D1579 in sander_
#8 0x4C8408 in MAIN__ at multisander.F90:0
./runmin.sh: line 11: 28205 Segmentation fault sander -O -i mdin.in -o min1.o -p hyd.parm7 -c hyd.rst7 -r min1.x -x min1.nc -e min1.dat
I can't find any of these errors so I'm not sure what is going wrong. All of my files are being referenced properly; can you shed some light on what might be happening?
Thank you,
Regards,
Steven Mercer
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Received on Wed Oct 07 2015 - 17:00:04 PDT
