Hello,
I am trying to do SASA calculation with molsurf module in CPPTRAJ in
AmberTools 15. Unfortunately, the program got hanged with a sudden jump in
memory usage from 1.5 GB to 30 GB of RAM and it showed the following
message on the terminal,
edge: 21883 v1: 22169 v2: 20158
edge: 21892 v1: 20165 v2: 17260
edge: 21894 v1: 22187 v2: 22054
edge: 21896 v1: 22043 v2: 22188
edge: 0 v1: 3 v2: 0
edge: 3588 v1: 3951 v2: 3954
edge: 21902 v1: 22197 v2: 20128
edge: 21904 v1: 22191 v2: 22197
edge: 21906 v1: 20132 v2: 22194
terminate called after throwing an instance of 'std::bad_alloc'
what(): std::bad_alloc
Below, please find the cpptraj input commands.
**********************************************************
trajin md1.crd
autoimage
molsurf d1 :1-505 out d1_SASA.dat probe 1.3
molsurf d2 :1-201 out d2_SASA.dat probe 1.3
molsurf d3 :202-407 out d3_SASA.dat probe 1.3
molsurf d4 :408-505 out d4_SASA.dat probe 1.3
***************************************************************
Please help me to figure out what went wrong with the calculation here.
Many thanks
Anu
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Received on Wed Oct 28 2015 - 06:00:05 PDT
