Re: [AMBER] simple minimization error of a acetonitrile molecule in water (TIP3P water)

From: Debarati DasGupta <debarati_dasgupta.hotmail.com>
Date: Fri, 25 Jan 2019 16:00:31 +0000

this is the pdb of acetonitrile I used.

________________________________
From: Debarati DasGupta <debarati_dasgupta.hotmail.com>
Sent: Friday, January 25, 2019 9:29 PM
To: amber.ambermd.org
Subject: [AMBER] simple minimization error of a acetonitrile molecule in water (TIP3P water)

sander -O -i min_all.in -o allmin.out -p C3N_WAT.prmtop -c C3N_WAT.inpcrd -r allmin.rst -x allmin.crd -ref C3N_WAT.inpcrd


Cannot understand at all what went wrong.
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.

Backtrace for this error:
#0 0x7FACEB01C6F7
#1 0x7FACEB01CD3E
#2 0x7FACEA52324F
#3 0x597E68 in __ew_recip_MOD_fill_charge_grid
#4 0x5989AC in __ew_recip_MOD_do_pmesh_kspace
#5 0x55DC6A in do_pme_recip_
#6 0x56091A in ewald_force_
#7 0x740673 in force_
#8 0x4EFCA9 in runmin_
#9 0x4DA58F in sander_
#10 0x4D13C5 in MAIN__ at multisander.F90:?
Segmentation fault (core dumped)



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Received on Fri Jan 25 2019 - 08:30:01 PST
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