From 7eff63f792545f57fb86a8f2c0a2d37243d344a6 Mon Sep 17 00:00:00 2001 From: Cezary Czaplewski Date: Mon, 27 Feb 2017 13:46:08 +0100 Subject: [PATCH] gfortran segmentation fault checkgrad cart --- source/unres/src_MD/Makefile_MPICH_gfortran | 8 +++++--- source/unres/src_MD/cinfo.f | 12 ++++++------ source/unres/src_MD/unres.F | 4 ++-- 3 files changed, 13 insertions(+), 11 deletions(-) diff --git a/source/unres/src_MD/Makefile_MPICH_gfortran b/source/unres/src_MD/Makefile_MPICH_gfortran index dd0ca5a..dfe9bcc 100644 --- a/source/unres/src_MD/Makefile_MPICH_gfortran +++ b/source/unres/src_MD/Makefile_MPICH_gfortran @@ -1,7 +1,9 @@ ################################################################### -INSTALL_DIR = /users/software/mpich2-1.0.7 +#INSTALL_DIR = /users/software/mpich2-1.0.7 +INSTALL_DIR = /users/local/mpich2-1.4.1p1_gnu + +FC= gfortran -g -FC= gfortran OPT = -O @@ -11,7 +13,7 @@ FFLAGS2 = -c -O0 -I$(INSTALL_DIR)/include FFLAGS3 = -c -O -I$(INSTALL_DIR)/include FFLAGSE = -c -O3 -I$(INSTALL_DIR)/include -LIBS = -L$(INSTALL_DIR)/lib -lmpich -lpthread xdrf/libxdrf.a +LIBS = -L$(INSTALL_DIR)/lib -lmpich -lmpl xdrf/libxdrf.a ARCH = LINUX PP = /lib/cpp -P diff --git a/source/unres/src_MD/cinfo.f b/source/unres/src_MD/cinfo.f index 429d011..f73e66c 100644 --- a/source/unres/src_MD/cinfo.f +++ b/source/unres/src_MD/cinfo.f @@ -1,15 +1,15 @@ C DO NOT EDIT THIS FILE - IT HAS BEEN GENERATED BY COMPINFO.C -C 3 2 164 +C 3 2 187 subroutine cinfo include 'COMMON.IOUNITS' write(iout,*)'++++ Compile info ++++' - write(iout,*)'Version 3.2 build 164' - write(iout,*)'compiled Tue Sep 15 14:50:23 2015' - write(iout,*)'compiled by adam@piasek4' + write(iout,*)'Version 3.2 build 187' + write(iout,*)'compiled Mon Feb 27 13:39:47 2017' + write(iout,*)'compiled by czarek@piasek4' write(iout,*)'OS name: Linux ' - write(iout,*)'OS release: 3.2.0-70-generic ' + write(iout,*)'OS release: 3.2.0-111-generic ' write(iout,*)'OS version:', - & ' #105-Ubuntu SMP Wed Sep 24 19:49:16 UTC 2014 ' + & ' #153-Ubuntu SMP Wed Sep 21 21:23:31 UTC 2016 ' write(iout,*)'flags:' write(iout,*)'INSTALL_DIR = /users/software/mpich-1.2.7p1_int...' write(iout,*)'FC= ifort' diff --git a/source/unres/src_MD/unres.F b/source/unres/src_MD/unres.F index 722a3aa..b8dd5ec 100644 --- a/source/unres/src_MD/unres.F +++ b/source/unres/src_MD/unres.F @@ -698,7 +698,7 @@ c--------------------------------------------------------------------------- include 'COMMON.MD' include 'COMMON.SBRIDGE' common /srutu/ icall - double precision energy(0:max_ene) + double precision energy(0:n_ene) c do i=2,nres c vbld(i)=vbld(i)+ran_number(-0.1d0,0.1d0) c if (itype(i).ne.10) @@ -775,7 +775,7 @@ c--------------------------------------------------------------------------- include 'DIMENSIONS' include 'COMMON.IOUNITS' include 'COMMON.CONTROL' - double precision energy(0:max_ene) + double precision energy(0:n_ene) logical debug /.false./ call chainbuild call etotal(energy(0)) -- 1.7.9.5