Hello, I want to run sander.MPI to execute simulated annealling protocol. The parameters are as follows.
optimization of alignment tensor; weight bonds and angles heavily
&cntrl
imin = 0, irest =0, ntx=1,
ntc=1, ntf=1,
ntpr=500, ntwx=500, ntwr=500,
ntb = 1, cut = 8.0, rgbmax=999.0,
nstlim = 100000,nscm= 0,
ntt = 3, gamma_ln=5.0,
temp0=0,
nmropt=2, ig=-1,
dt=0.001, restraintmask=':1-278 & :351-580',
restraint_wt=20.0
/
#
# Standard simulated annealing protocol 100 ps
#
&wt type='TEMP0', istep1=0, istep2=20000, value1=0.0, value2=300.0, /
&wt type='TEMP0', istep1=20001, istep2=40000, value1=300.0, value2=400.0, /
&wt type='TEMP0', istep1=40001, istep2=60000, value1=400.0, value2=400.0, /
&wt type='TEMP0', istep1=40001, istep2=80000, value1=400.0, value2=300.0, /
&wt type='TEMP0', istep1=80001, istep2=100000, value1=300.0, value2=300.0, /
&wt TYPE='END' /
But it always shows error like this:
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image PC Routine Line Source
libifcoremt.so.5 00007F9B00BCC2D6 for__signal_handl Unknown Unknown
libpthread-2.17.s 00007F9AFFF125F0 Unknown Unknown Unknown
sander.MPI 00000000005760BE runmd_ Unknown Unknown
sander.MPI 000000000051DECE sander_ Unknown Unknown
sander.MPI 000000000050D57A MAIN__ Unknown Unknown
sander.MPI 000000000046820E main Unknown Unknown
libc-2.17.so 00007F9AFFB57505 __libc_start_main Unknown Unknown
sander.MPI 0000000000468119 Unknown Unknown Unknown
forrtl: severe (174): SIGSEGV, segmentation fault occurred
However,it can run normally with sander,which is too slowly.
What is the problem?
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Received on Wed Apr 21 2021 - 02:00:03 PDT
