This is the error I am getting,
[klogin01:25535:0:25535] Caught signal 11 (Segmentation fault: address
not mapped to object at address 0x18)
==== backtrace (tid: 25535) ====
0 0x000000000004d455 ucs_debug_print_backtrace() ???:0
1 0x00000000005bb8bf gpu_gb_ene_() ???:0
2 0x00000000004e56c8 __gb_force_mod_MOD_gb_cph_ene() ???:0
3 0x0000000000558071 __constantph_mod_MOD_cnstph_explicitmd() ???:0
4 0x00000000004b822f __runmd_mod_MOD_runmd() ???:0
5 0x00000000005076df MAIN__() pmemd.F90:0
6 0x000000000040f15d main() ???:0
7 0x0000000000022555 __libc_start_main() ???:0
8 0x0000000000423a37 _start() ???:0
=================================
Program received signal SIGSEGV: Segmentation fault - invalid memory
reference.
Backtrace for this error:
#0 0x2ad5c933062f in ???
#1 0x5bb8bf in ???
#2 0x4e56c7 in ???
#3 0x558070 in ???
#4 0x4b822e in ???
#5 0x5076de in ???
#6 0x40f15c in ???
#7 0x2ad5c8d6d554 in ???
#8 0x423a36 in ???
#9 0xffffffffffffffff in ???
Segmentation fault (core dumped)
and this is my input file,
Explicit solvent constant pH MD
&cntrl
imin=0, irest=1, ntx=5,
ntpr=1000, ntwx=1000, ntwr=1000, nstlim=2500000,
dt=0.002, ntt=3, tempi=300,
temp0=300, gamma_ln=1.0, ig=-1,
ntp=1, ntc=2, ntf=2, cut=9, iwrap=1, ntb=2,
ioutfm=1, icnstph=2, ntcnstph=100,
solvph=8.0, ntrelax=100, saltcon=0.1,
/
-------- Original Message --------
Subject: Re: [AMBER] Regarding constant pH md simulation with Amber18
Date: 04.01.2024 23:21
From: "Hoang, Oanh Tu via AMBER" <amber.ambermd.org>
To: "cyz228615.chemistry.iitd.ac.in" <cyz228615.chemistry.iitd.ac.in>,
"AMBER Mailing List" <amber.ambermd.org>
Hello,
how does your input look like and what error do u get?
Best,
Tu
________________________________
From: cyz228615--- via AMBER <amber.ambermd.org>
Sent: Thursday, January 4, 2024 6:36:56 PM
To: AMBER Mailing List
Subject: [AMBER] Regarding constant pH md simulation with Amber18
Hello,
I am trying to do a constant pH MD simulation with Amber18. I am unable
to understand that pmemd.cuda.MPI is not working if I am applying
constant pH input parameters mainly, icnstph=1 or 2, nothing worked. I
do not understand the reason for it. When I am using cpu only, the
required cpout file is generating but when I am using gpu this file is
not generating. I do not understand how to solve it.
If you can suggest something then it will be really helpful for me.
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Received on Fri Jan 05 2024 - 00:30:02 PST
