********>Master Bugfix File - Amber 10 Bug fixes 1 to 5 Programs: AMBER 10 Description: This is the master bugfix file for Amber 10. It contains all of the bugfixes released to date in a single patch script. Usage: Save this file in your $AMBERHOME directory and then apply this patch file to your amber 10 distribution as follows: cd $AMBERHOME patch -p0 -N -r patch_rejects Bugfix 1: Author: Kim F. Wong Date: 05/05/2008 Programs: sander Description: The umbrella forces are not accumulated correctly if the atoms involved in the reaction coordinate do not reside on the master node of a sander job. Fix: apply the following patch to amber10/src/sander/evb_umb.f, amber10/src/sander/evb_umb_primitive.f, amber10/src/sander/runmd.f and amber10/src/sander/sander.f ------------------------------------------------------------------------------ Index: src/sander/evb_umb.f =================================================================== RCS file: /thr/loyd/case/cvsroot/amber10/src/sander/evb_umb.f,v retrieving revision 1.12 diff -c -r1.12 evb_umb.f *** src/sander/evb_umb.f 7 Apr 2008 16:35:55 -0000 1.12 --- src/sander/evb_umb.f 30 Apr 2008 20:21:50 -0000 *************** *** 5,11 **** # include "dprec.h" ! subroutine evb_umb ( f, q, mass, natom ) use constants, only: kB use evb_parm, only: k_umb, r0_umb, evb_dyn, nbias, dbonds_RC, bond_RC & --- 5,11 ---- # include "dprec.h" ! subroutine evb_umb ( f, q, mass, natom, istart3, iend3 ) use constants, only: kB use evb_parm, only: k_umb, r0_umb, evb_dyn, nbias, dbonds_RC, bond_RC & *************** *** 21,27 **** #include "md.h" ! integer, intent( in) :: natom _REAL_ , intent( in) :: q(natom*3) _REAL_ , intent( in) :: mass(natom) _REAL_ , intent(inout) :: f(natom*3) --- 21,27 ---- #include "md.h" ! integer, intent( in) :: natom, istart3, iend3 _REAL_ , intent( in) :: q(natom*3) _REAL_ , intent( in) :: mass(natom) _REAL_ , intent(inout) :: f(natom*3) *************** *** 110,116 **** enddo do n = 1, nbias ! f(:) = f(:) + evb_fbias(:,n) evb_frc%evb_nrg = evb_frc%evb_nrg + evb_bias%nrg_bias(n) enddo --- 110,118 ---- enddo do n = 1, nbias ! do m = istart3, iend3 ! f(m) = f(m) + evb_fbias(m,n) ! enddo evb_frc%evb_nrg = evb_frc%evb_nrg + evb_bias%nrg_bias(n) enddo *************** *** 173,179 **** enddo do n = 1, nbias ! f(:) = f(:) + evb_fbias(:,n) evb_frc%evb_nrg = evb_frc%evb_nrg + evb_bias%nrg_bias(n) enddo --- 175,183 ---- enddo do n = 1, nbias ! do m = istart3, iend3 ! f(m) = f(m) + evb_fbias(m,n) ! enddo evb_frc%evb_nrg = evb_frc%evb_nrg + evb_bias%nrg_bias(n) enddo Index: src/sander/evb_umb_primitive.f =================================================================== RCS file: /thr/loyd/case/cvsroot/amber10/src/sander/evb_umb_primitive.f,v retrieving revision 1.5 diff -c -r1.5 evb_umb_primitive.f *** src/sander/evb_umb_primitive.f 7 Apr 2008 16:35:55 -0000 1.5 --- src/sander/evb_umb_primitive.f 30 Apr 2008 20:21:50 -0000 *************** *** 6,12 **** #include "assert.h" #include "dprec.h" ! subroutine evb_umb_primitive ( f, q, mass, natom ) use constants, only: kB use evb_parm, only: k_umb, r0_umb, evb_dyn, nbias, dbonds_RC, bond_RC & --- 6,12 ---- #include "assert.h" #include "dprec.h" ! subroutine evb_umb_primitive ( f, q, mass, natom, istart, iend ) use constants, only: kB use evb_parm, only: k_umb, r0_umb, evb_dyn, nbias, dbonds_RC, bond_RC & *************** *** 26,32 **** # include "files.h" # include "md.h" ! integer, intent(in ) :: natom _REAL_ , intent(in ) :: q(3,natom) _REAL_ , intent(in ) :: mass(natom) _REAL_ , intent(inout) :: f(3,natom) --- 26,32 ---- # include "files.h" # include "md.h" ! integer, intent(in ) :: natom, istart, iend _REAL_ , intent(in ) :: q(3,natom) _REAL_ , intent(in ) :: mass(natom) _REAL_ , intent(inout) :: f(3,natom) *************** *** 37,43 **** integer :: idx, jdx, kdx #ifdef LES _REAL_ :: q_centroid(3,natomCL), fharm(3,natomCL), evb_fbias(3,natomCL,nbias) & ! , q_bead(3,natomCL) #else _REAL_ :: fharm(3,natom), evb_fbias(3,natom,nbias) #endif /* LES */ --- 37,43 ---- integer :: idx, jdx, kdx #ifdef LES _REAL_ :: q_centroid(3,natomCL), fharm(3,natomCL), evb_fbias(3,natomCL,nbias) & ! , q_bead(3,natomCL), f_les(3,natom) #else _REAL_ :: fharm(3,natom), evb_fbias(3,natom,nbias) #endif /* LES */ *************** *** 179,192 **** do n = 1, nbias evb_frc%evb_nrg = evb_frc%evb_nrg + evb_bias%nrg_bias(n) #ifdef LES do nn = 1, nbead do m = 1, natomCL mm = bead_dcrypt(m,nn) ! f(:,mm) = f(:,mm) + evb_fbias(:,m,n) enddo enddo #else ! f(:,:) = f(:,:) + evb_fbias(:,:,n) #endif /* LES */ enddo --- 179,198 ---- do n = 1, nbias evb_frc%evb_nrg = evb_frc%evb_nrg + evb_bias%nrg_bias(n) #ifdef LES + f_les(:,:) = 0.0d0 do nn = 1, nbead do m = 1, natomCL mm = bead_dcrypt(m,nn) ! f_les(:,mm) = f_les(:,mm) + evb_fbias(:,m,n) enddo enddo + do m = istart, iend + f(:,m) = f(:,m) + f_les(:,m) + enddo #else ! do m = istart, iend ! f(:,m) = f(:,m) + evb_fbias(:,m,n) ! enddo #endif /* LES */ enddo *************** *** 269,282 **** do n = 1, nbias evb_frc%evb_nrg = evb_frc%evb_nrg + evb_bias%nrg_bias(n) #ifdef LES do nn = 1, nbead do m = 1, natomCL mm = bead_dcrypt(m,nn) ! f(:,mm) = f(:,mm) + evb_fbias(:,m,n) enddo enddo #else ! f(:,:) = f(:,:) + evb_fbias(:,:,n) #endif /* LES */ enddo --- 275,294 ---- do n = 1, nbias evb_frc%evb_nrg = evb_frc%evb_nrg + evb_bias%nrg_bias(n) #ifdef LES + f_les(:,:) = 0.0d0 do nn = 1, nbead do m = 1, natomCL mm = bead_dcrypt(m,nn) ! f_les(:,mm) = f_les(:,mm) + evb_fbias(:,m,n) enddo enddo + do m = istart, iend + f(:,m) = f(:,m) + f_les(:,m) + enddo #else ! do m = istart, iend ! f(:,m) = f(:,m) + evb_fbias(:,m,n) ! enddo #endif /* LES */ enddo Index: src/sander/runmd.f =================================================================== RCS file: /thr/loyd/case/cvsroot/amber10/src/sander/runmd.f,v retrieving revision 9.82 diff -c -r9.82 runmd.f *** src/sander/runmd.f 7 Apr 2008 16:35:56 -0000 9.82 --- src/sander/runmd.f 30 Apr 2008 20:21:50 -0000 *************** *** 582,588 **** do_list_update) #if defined(MPI) && defined(LES) if ( ievb == 1 .and. i_qi > 0) then ! call evb_umb ( f, cartpos, real_mass(1:natom), natom ) if( i_qi == 2 ) call qi_corrf_les ( cartpos, amass ) evb_nrg(1) = evb_frc%evb_nrg evb_nrg(2) = evb_vel0%evb_nrg --- 582,588 ---- do_list_update) #if defined(MPI) && defined(LES) if ( ievb == 1 .and. i_qi > 0) then ! call evb_umb ( f, cartpos, real_mass, natom, istart3, iend3 ) if( i_qi == 2 ) call qi_corrf_les ( cartpos, amass ) evb_nrg(1) = evb_frc%evb_nrg evb_nrg(2) = evb_vel0%evb_nrg *************** *** 595,601 **** #if defined(MPI) && defined(LES) if ( ievb /= 0 .and. i_qi == 0 ) then ! call evb_umb ( f, x, real_mass(1:natom), natom ) evb_nrg(1) = evb_frc%evb_nrg evb_nrg(2) = evb_vel0%evb_nrg if( nbias > 0 ) evb_nrg(3) = sum( evb_bias%nrg_bias(:) ) --- 595,601 ---- #if defined(MPI) && defined(LES) if ( ievb /= 0 .and. i_qi == 0 ) then ! call evb_umb ( f, x, real_mass, natom, istart3, iend3 ) evb_nrg(1) = evb_frc%evb_nrg evb_nrg(2) = evb_vel0%evb_nrg if( nbias > 0 ) evb_nrg(3) = sum( evb_bias%nrg_bias(:) ) *************** *** 660,668 **** #ifdef MPI if ( ievb /= 0 ) then #ifdef LES ! call evb_umb_primitive ( f(1:3*natom), x(1:3*natom), real_mass(1:natom), natom ) #else ! call evb_umb_primitive ( f(1:3*natom), x(1:3*natom), amass(1:natom), natom ) #endif evb_nrg(1) = evb_frc%evb_nrg evb_nrg(2) = evb_vel0%evb_nrg --- 660,668 ---- #ifdef MPI if ( ievb /= 0 ) then #ifdef LES ! call evb_umb_primitive ( f, x, real_mass, natom, istart, iend ) #else ! call evb_umb_primitive ( f, x, amass, natom, istart, iend ) #endif evb_nrg(1) = evb_frc%evb_nrg evb_nrg(2) = evb_vel0%evb_nrg *************** *** 1146,1152 **** #if defined(MPI) && defined(LES) if ( ievb == 1 .and. i_qi > 0) then ! call evb_umb ( f, cartpos, real_mass(1:natom), natom ) if( i_qi == 2 ) call qi_corrf_les ( cartpos, amass ) evb_nrg(1) = evb_frc%evb_nrg evb_nrg(2) = evb_vel0%evb_nrg --- 1146,1152 ---- #if defined(MPI) && defined(LES) if ( ievb == 1 .and. i_qi > 0) then ! call evb_umb ( f, cartpos, real_mass, natom, istart3, iend3 ) if( i_qi == 2 ) call qi_corrf_les ( cartpos, amass ) evb_nrg(1) = evb_frc%evb_nrg evb_nrg(2) = evb_vel0%evb_nrg *************** *** 1158,1164 **** #if defined(MPI) && defined(LES) if ( ievb /= 0 .and. i_qi == 0 ) then ! call evb_umb ( f, x, real_mass(1:natom), natom ) evb_nrg(1) = evb_frc%evb_nrg evb_nrg(2) = evb_vel0%evb_nrg if( nbias > 0 ) evb_nrg(3) = sum( evb_bias%nrg_bias(:) ) --- 1158,1164 ---- #if defined(MPI) && defined(LES) if ( ievb /= 0 .and. i_qi == 0 ) then ! call evb_umb ( f, x, real_mass, natom, istart3, iend3 ) evb_nrg(1) = evb_frc%evb_nrg evb_nrg(2) = evb_vel0%evb_nrg if( nbias > 0 ) evb_nrg(3) = sum( evb_bias%nrg_bias(:) ) *************** *** 1178,1186 **** #if defined(MPI) if ( ievb /= 0 ) then #ifdef LES ! call evb_umb_primitive ( f(1:3*natom), x(1:3*natom), real_mass(1:natom), natom ) #else ! call evb_umb_primitive ( f(1:3*natom), x(1:3*natom), amass(1:natom), natom ) #endif evb_nrg(1) = evb_frc%evb_nrg evb_nrg(2) = evb_vel0%evb_nrg --- 1178,1186 ---- #if defined(MPI) if ( ievb /= 0 ) then #ifdef LES ! call evb_umb_primitive ( f, x, real_mass, natom, istart, iend ) #else ! call evb_umb_primitive ( f, x, amass, natom, istart, iend ) #endif evb_nrg(1) = evb_frc%evb_nrg evb_nrg(2) = evb_vel0%evb_nrg Index: src/sander/sander.f =================================================================== RCS file: /thr/loyd/case/cvsroot/amber10/src/sander/sander.f,v retrieving revision 9.61 diff -c -r9.61 sander.f *** src/sander/sander.f 27 Mar 2008 15:47:22 -0000 9.61 --- src/sander/sander.f 30 Apr 2008 20:21:50 -0000 *************** *** 697,702 **** --- 697,711 ---- call mpi_bcast ( ievb, 1, MPI_INTEGER, 0, commworld, ierr ) call mpi_bcast ( ipimd, 1, MPI_INTEGER, 0, commworld, ierr ) + !KFW + if( ievb /= 0 ) then + call mpi_bcast ( evbin, 256, MPI_CHARACTER, 0, commworld, ierr ) + if( .not. master ) then + call evb_input + call evb_init + endif + endif + !KFW #if defined(LES) call mpi_bcast ( ncopy, 1, MPI_INTEGER, 0, commworld, ierr ) call mpi_bcast ( cnum(1:natom), natom, MPI_INTEGER, 0, commworld, ierr ) ------------------------------------------------------------------------------ Temporary workarounds: none ********>Bugfix 2: Author: Scott Brozell Date: 05/05/2008 Programs: elsize Description: The functions exit, calloc, and strcmp may be undeclared because the C header files stdlib.h and string.h are not included. Fix: apply the following patch to amber10/src/etc/elsize.cc ------------------------------------------------------------------------------ *** src/etc/elsize.cc 3 Apr 2006 23:34:28 -0000 9.0 --- src/etc/elsize.cc 5 May 2008 18:10:07 -0000 *************** *** 71,76 **** --- 71,78 ---- #include #include + #include + #include #include #include ------------------------------------------------------------------------------ Temporary workarounds: do not build elsize which is rarely used. ********>Bugfix 3: Author: Ross Walker Date: 05/02/2008 Programs: sander Description: Sander QMMM runs where auto diagonalization selection is used but one of the lapack diagonalizers fails to converge can result in a segfault when the diagonalization routine attempts to fall back on the internal diagonalizer as a fail safe. Fix: apply the following patch to amber10/src/sander/qm2_load_params_and_allocate.f amber10/src/sander/qm2_scf.f ------------------------------------------------------------------------------ --- src/sander/qm2_load_params_and_allocate.f 2008-05-02 11:29:31.000000000 -0700 +++ src/sander/qm2_load_params_and_allocate.f 2008-05-02 11:21:18.000000000 -0700 @@ -1734,6 +1734,7 @@ integer :: ilaenv_blocksize integer :: diag_iterations integer :: i, ier + integer :: diag_routine_to_test abstol = 2.0d0 * dlamch('S') !tolerance for dspevr @@ -1781,12 +1782,13 @@ allocate (qmmm_scratch%mat_diag_workspace(qm2_struct%norbs,6),stat=ier) REQUIRE(ier==0) + diag_routine_to_test = 1 current_time=0.0d0 do i = 1,diag_iterations !Need to rebuild the fock matrix each time since some diag routines can destroy it. call qm2_time_diag_routines_random(qm2_struct%matsize,qm2_struct%fock_matrix) call wallclock(start_time) - call qm2_full_diagonalize(1,qm2_struct%fock_matrix,qm2_struct%norbs,qm2_struct%eigen_vectors,abstol) + call qm2_full_diagonalize(diag_routine_to_test,qm2_struct%fock_matrix,qm2_struct%norbs,qm2_struct%eigen_vectors,abstol) call wallclock(end_time) current_time = current_time + (end_time-start_time) end do @@ -1795,7 +1797,9 @@ !initially just assume that the internal routine is the fastest. fastest_time = current_time - diag_routine = 1 + diag_routine = diag_routine_to_test !Note reason for this here is if the routine actually failed to converge then + !diag_routine_to_test will have been set back to the internal diagonalizer + !by the diag routine. deallocate (qmmm_scratch%mat_diag_workspace,stat=ier) REQUIRE(ier==0) @@ -1813,12 +1817,13 @@ allocate (qmmm_scratch%mat_diag_workspace(qm2_struct%norbs,4),stat=ier) REQUIRE(ier==0) + diag_routine_to_test = 2 current_time=0.0d0 do i = 1,diag_iterations !Need to rebuild the fock matrix each time since some diag routines can destroy it. call qm2_time_diag_routines_random(qm2_struct%matsize,qm2_struct%fock_matrix) call wallclock(start_time) - call qm2_full_diagonalize(2,qm2_struct%fock_matrix,qm2_struct%norbs,qm2_struct%eigen_vectors,abstol) + call qm2_full_diagonalize(diag_routine_to_test,qm2_struct%fock_matrix,qm2_struct%norbs,qm2_struct%eigen_vectors,abstol) call wallclock(end_time) current_time = current_time + (end_time-start_time) end do @@ -1827,7 +1832,9 @@ !check if this routine is faster than the ones tried so far. if (fastest_time >= current_time) then - diag_routine = 2 + diag_routine = diag_routine_to_test !Note reason for this here is if the routine actually failed to converge then + !diag_routine_to_test will have been set back to the internal diagonalizer + !by the diag routine. fastest_time = current_time end if @@ -1863,12 +1870,13 @@ allocate (qmmm_scratch%lapack_dc_int_scr(qmmm_scratch%lapack_dc_int_scr_aloc), stat=ier) REQUIRE(ier==0) + diag_routine_to_test = 3 current_time=0.0d0 do i = 1,diag_iterations !Need to rebuild the fock matrix each time since some diag routines can destroy it. call qm2_time_diag_routines_random(qm2_struct%matsize,qm2_struct%fock_matrix) call wallclock(start_time) - call qm2_full_diagonalize(3,qm2_struct%fock_matrix,qm2_struct%norbs,qm2_struct%eigen_vectors,abstol) + call qm2_full_diagonalize(diag_routine_to_test,qm2_struct%fock_matrix,qm2_struct%norbs,qm2_struct%eigen_vectors,abstol) call wallclock(end_time) current_time = current_time + (end_time-start_time) end do @@ -1877,7 +1885,9 @@ !check if this routine is faster than the ones tried so far. if (fastest_time >= current_time) then - diag_routine = 3 + diag_routine = diag_routine_to_test !Note reason for this here is if the routine actually failed to converge then + !diag_routine_to_test will have been set back to the internal diagonalizer + !by the diag routine. fastest_time = current_time end if deallocate (qmmm_scratch%lapack_dc_real_scr,stat=ier) @@ -1906,12 +1916,13 @@ allocate (qmmm_scratch%lapack_dc_int_scr(qmmm_scratch%lapack_dc_int_scr_aloc), stat=ier) REQUIRE(ier==0) + diag_routine_to_test = 4 current_time=0.0d0 do i = 1,diag_iterations !Need to rebuild the fock matrix each time since some diag routines can destroy it. call qm2_time_diag_routines_random(qm2_struct%matsize,qm2_struct%fock_matrix) call wallclock(start_time) - call qm2_full_diagonalize(4,qm2_struct%fock_matrix,qm2_struct%norbs,qm2_struct%eigen_vectors,abstol) + call qm2_full_diagonalize(diag_routine_to_test,qm2_struct%fock_matrix,qm2_struct%norbs,qm2_struct%eigen_vectors,abstol) call wallclock(end_time) current_time = current_time + (end_time-start_time) end do @@ -1920,7 +1931,9 @@ !check if this routine is faster than the ones tried so far. if (fastest_time >= current_time) then - diag_routine = 4 + diag_routine = diag_routine_to_test !Note reason for this here is if the routine actually failed to converge then + !diag_routine_to_test will have been set back to the internal diagonalizer + !by the diag routine. fastest_time = current_time end if deallocate (qmmm_scratch%lapack_dc_int_scr,stat=ier) @@ -1955,12 +1968,13 @@ allocate (qmmm_scratch%lapack_dc_real_scr(qmmm_scratch%lapack_dc_real_scr_aloc),stat=ier) REQUIRE(ier==0) + diag_routine_to_test = 5 current_time=0.0d0 do i = 1,diag_iterations !Need to rebuild the fock matrix each time since some diag routines can destroy it. call qm2_time_diag_routines_random(qm2_struct%matsize,qm2_struct%fock_matrix) call wallclock(start_time) - call qm2_full_diagonalize(5,qm2_struct%fock_matrix,qm2_struct%norbs,qm2_struct%eigen_vectors,abstol) + call qm2_full_diagonalize(diag_routine_to_test,qm2_struct%fock_matrix,qm2_struct%norbs,qm2_struct%eigen_vectors,abstol) call wallclock(end_time) current_time = current_time + (end_time-start_time) end do @@ -1969,7 +1983,9 @@ !check if this routine is faster than the ones tried so far. if (fastest_time >= current_time) then - diag_routine = 5 + diag_routine = diag_routine_to_test !Note reason for this here is if the routine actually failed to converge then + !diag_routine_to_test will have been set back to the internal diagonalizer + !by the diag routine. fastest_time = current_time end if deallocate (qmmm_scratch%lapack_dc_real_scr,stat=ier) @@ -2006,12 +2022,13 @@ allocate (qmmm_scratch%lapack_dc_int_scr(qmmm_scratch%lapack_dc_int_scr_aloc),stat=ier) REQUIRE(ier==0) + diag_routine_to_test = 6 current_time=0.0d0 do i = 1,diag_iterations !Need to rebuild the fock matrix each time since some diag routines can destroy it. call qm2_time_diag_routines_random(qm2_struct%matsize,qm2_struct%fock_matrix) call wallclock(start_time) - call qm2_full_diagonalize(6,qm2_struct%fock_matrix,qm2_struct%norbs,qm2_struct%eigen_vectors,abstol) + call qm2_full_diagonalize(diag_routine_to_test,qm2_struct%fock_matrix,qm2_struct%norbs,qm2_struct%eigen_vectors,abstol) call wallclock(end_time) current_time = current_time + (end_time-start_time) end do @@ -2020,7 +2037,9 @@ !check if this routine is faster than the ones tried so far. if (fastest_time >= current_time) then - diag_routine = 6 + diag_routine = diag_routine_to_test !Note reason for this here is if the routine actually failed to converge then + !diag_routine_to_test will have been set back to the internal diagonalizer + !by the diag routine. fastest_time = current_time end if deallocate (qmmm_scratch%lapack_dc_int_scr,stat=ier) @@ -2071,12 +2090,13 @@ REQUIRE(ier==0) end if + diag_routine_to_test = 7 current_time=0.0d0 do i = 1,diag_iterations !Need to rebuild the fock matrix each time since some diag routines can destroy it. call qm2_time_diag_routines_random(qm2_struct%matsize,qm2_struct%fock_matrix) call wallclock(start_time) - call qm2_full_diagonalize(7,qm2_struct%fock_matrix,qm2_struct%norbs,qm2_struct%eigen_vectors,abstol) + call qm2_full_diagonalize(diag_routine_to_test,qm2_struct%fock_matrix,qm2_struct%norbs,qm2_struct%eigen_vectors,abstol) call wallclock(end_time) current_time = current_time + (end_time-start_time) end do @@ -2085,7 +2105,9 @@ !check if this routine is faster than the ones tried so far. if (fastest_time >= current_time) then - diag_routine = 7 + diag_routine = diag_routine_to_test !Note reason for this here is if the routine actually failed to converge then + !diag_routine_to_test will have been set back to the internal diagonalizer + !by the diag routine. fastest_time = current_time end if deallocate (qmmm_scratch%lapack_dc_int_scr,stat=ier) --- src/sander/qm2_scf.f 2008-05-02 10:39:56.000000000 -0700 +++ src/sander/qm2_scf.f 2008-05-02 11:27:02.000000000 -0700 @@ -1288,7 +1288,7 @@ qmmm_scratch%lapack_dc_int_scr_aloc, ierr) !Check ierr returned zero. if (ierr /= 0) then - write(6,'("| QMMM: ERROR dspev failed to converge and returned ",i8)') ierr + write(6,'("| QMMM: ERROR dspevd failed to converge and returned ",i8)') ierr write(6,'("| QMMM: Falling back on internal diagonalizer for the remainder of this run.")') diag_routine = 1 deallocate (qmmm_scratch%mat_diag_workspace,stat=ierr) @@ -1316,7 +1316,7 @@ qmmm_scratch%lapack_dc_int_scr, ierr ) !Check ierr returned zero. if (ierr /= 0) then - write(6,'("| QMMM: ERROR dspev failed to converge and returned ",i8)') ierr + write(6,'("| QMMM: ERROR dspevx failed to converge and returned ",i8)') ierr write(6,'("| QMMM: Falling back on internal diagonalizer for the remainder of this run.")') diag_routine = 1 deallocate (qmmm_scratch%mat_diag_workspace,stat=ierr) @@ -1344,7 +1344,7 @@ ierr) !Check ierr returned zero. if (ierr /= 0) then - write(6,'("| QMMM: ERROR dspev failed to converge and returned ",i8)') ierr + write(6,'("| QMMM: ERROR dsyev failed to converge and returned ",i8)') ierr write(6,'("| QMMM: Falling back on internal diagonalizer for the remainder of this run.")') diag_routine = 1 deallocate (qmmm_scratch%mat_diag_workspace,stat=ierr) @@ -1374,7 +1374,7 @@ ierr) !Check ierr returned zero. if (ierr /= 0) then - write(6,'("| QMMM: ERROR dspev failed to converge and returned ",i8)') ierr + write(6,'("| QMMM: ERROR dsyevd failed to converge and returned ",i8)') ierr write(6,'("| QMMM: Falling back on internal diagonalizer for the remainder of this run.")') diag_routine = 1 deallocate (qmmm_scratch%mat_diag_workspace,stat=ierr) @@ -1403,7 +1403,7 @@ (qmmm_scratch%lapack_dc_int_scr_aloc-2*matrix_dimension), ierr) !Check ierr returned zero. if (ierr /= 0) then - write(6,'("| QMMM: ERROR dspev failed to converge and returned ",i8)') ierr + write(6,'("| QMMM: ERROR dsyevr failed to converge and returned ",i8)') ierr write(6,'("| QMMM: Falling back on internal diagonalizer for the remainder of this run.")') diag_routine = 1 deallocate (qmmm_scratch%mat_diag_workspace,stat=ierr) ------------------------------------------------------------------------------ Temporary workarounds: Manually skip the auto diagonalization test and manually select a diagonalizer when running QMMM. ********>Bugfix 4 Author: Daniel R. Roe Date: 04/30/2008 Programs: sander Description: Change sander so that when imin=5, the input trajectory is specified with -y instead of -x. This allows the user to output the minimized frames in the mdcrd file, restoring normal -x use. Also updates the trajene test case for these changes. Fix: This patch acctually affects multiple files. So, run it from the $AMBERHOME directory, with: $ patch -p0 -N -r patch_rejects < bugfix.4 ------------------------------------------------------------------------------ diff -Naur oldsander/src/sander/dynlib.f newsander/src/sander/dynlib.f --- src/sander/dynlib.f 2008-04-22 14:32:29.000000000 -0400 +++ src/sander/dynlib.f 2008-04-22 15:22:24.000000000 -0400 @@ -164,15 +164,9 @@ ! ----- FORMATTED DUMPING ----- if (ntwx > 0) then - if (imin == 5) then - call amopen(MDCRD_UNIT,mdcrd,'O','F','R') - read(MDCRD_UNIT,1000) title - write (6,1000) title - else ! call amopen(MDCRD_UNIT,mdcrd,owrite,'F',facc) call amopen(MDCRD_UNIT,mdcrd,'U','F',facc) if(facc /= 'A') write(MDCRD_UNIT,1000) title - end if end if if (ntwv > 0) then call amopen(MDVEL_UNIT,mdvel,owrite,'F','W') @@ -211,6 +205,7 @@ if ( ntwv > 0 ) close( MDVEL_UNIT ) end if if ( ntwe > 0 ) close( MDEN_UNIT ) + if ( imin == 5 ) close( INPTRAJ_UNIT ) if ( ntpr > 0 ) close( 7 ) if ( icnstph /= 0 ) close ( CPOUT_UNIT ) end if diff -Naur oldsander/src/sander/files.h newsander/src/sander/files.h --- src/sander/files.h 2008-04-22 14:32:38.000000000 -0400 +++ src/sander/files.h 2008-04-22 15:27:05.000000000 -0400 @@ -5,13 +5,15 @@ character(len=256) mdin, mdout, inpcrd, parm, restrt, & refc, mdvel, mden, mdcrd, mdinfo, nmrf, mincor, & vecs, radii, freqe,redir(9),rstdip,mddip,inpdip,groups,gpes, & - cpin, cpout, cprestrt, evbin, evbout, mmtsb_setup_file,pimdout + cpin, cpout, cprestrt, evbin, evbout, mmtsb_setup_file,pimdout, & + inptraj character owrite, facc common /files/ groupbuffer, mdin, mdout, inpcrd, parm, restrt, & refc, mdvel, mden, mdcrd, mdinfo, nmrf, mincor, & vecs, radii, freqe, owrite, facc,rstdip,mddip,inpdip,groups,gpes, & - cpin, cpout, cprestrt, evbin, evbout, mmtsb_setup_file,pimdout + cpin, cpout, cprestrt, evbin, evbout, mmtsb_setup_file,pimdout, & + inptraj ! put this in a separate common block to stop the compiler from ! complaining about misalignment @@ -21,11 +23,13 @@ ! File units ! An I/O Unit resource manager does not exist. integer MDCRD_UNIT +integer INPTRAJ_UNIT integer MDEN_UNIT integer MDINFO_UNIT integer MDVEL_UNIT parameter ( MDINFO_UNIT = 7 ) parameter ( MDCRD_UNIT = 12 ) +parameter ( INPTRAJ_UNIT = 24 ) parameter ( MDEN_UNIT = 15 ) parameter ( MDVEL_UNIT = 13 ) integer, parameter :: CNSTPH_UNIT = 18, CPOUT_UNIT = 19 diff -Naur oldsander/src/sander/mdfil.f newsander/src/sander/mdfil.f --- src/sander/mdfil.f 2008-04-22 14:32:54.000000000 -0400 +++ src/sander/mdfil.f 2008-04-22 15:39:07.000000000 -0400 @@ -49,6 +49,7 @@ mdvel = 'mdvel' mden = 'mden' mdcrd = 'mdcrd' + inptraj = 'inptraj' mdinfo = 'mdinfo' vecs = 'vecs' freqe = 'dummy' @@ -139,6 +140,9 @@ else if (arg == '-x'.or.arg == '-t') then iarg = iarg + 1 call getarg_wrap(iarg,mdcrd) + else if (arg == '-y') then + iarg = iarg + 1 + call getarg_wrap(iarg,inptraj) else if (arg == '-inf') then iarg = iarg + 1 call getarg_wrap(iarg,mdinfo) @@ -292,7 +296,7 @@ '-reservoir reserv/frame -hybridtraj hybrid.strip.crd' & #endif '-ng numgroup -remlog remlog -rem [0|1|2] ', & - '-inf mdinfo -radii radii]' & + '-inf mdinfo -radii radii -y inptraj]' & , /, 'Consult the manual for additional options.') end subroutine mdfil @@ -313,6 +317,7 @@ ! '-x MDCRD ???', ! '-t MDCRD alias for -x MDCRD', ! '-inf MDINFO ???', +! '-y INPCRD input trajectory for imin==5', ! '-idip INPDIP ???', ! '-rdip RSTDIP ???', ! '-mdip MDDIP ???', diff -Naur oldsander/src/sander/mdread.f newsander/src/sander/mdread.f --- src/sander/mdread.f 2008-04-22 14:32:05.000000000 -0400 +++ src/sander/mdread.f 2008-05-05 07:47:20.000000000 -0400 @@ -127,7 +127,8 @@ 'RESTRT',restrt(1:70) , 'REFC' ,refc(1:70) , & 'MDVEL' ,mdvel(1:70) , 'MDEN' ,mden(1:70) , & 'MDCRD' ,mdcrd(1:70) , 'MDINFO' ,mdinfo(1:70), & - 'INPDIP', inpdip(1:70), 'RSTDIP', rstdip(1:70) + 'INPDIP', inpdip(1:70), 'RSTDIP', rstdip(1:70), & + 'INPTRAJ', inptraj(1:70) ! Echo the input file to the user: call echoin(5,6) @@ -1728,6 +1729,15 @@ write(6,'(/2x,a,i3,a)') 'IMIN (',imin,') must be >= 0.' inerr = 1 end if + if (imin == 5 .and. ioutfm /= 0 ) then + write(6,'(/2x,a,i3,a)') 'IMIN=5 currently requires formatted mdcrd/inptraj (ioutfm=0).' + inerr = 1 + end if + if (imin == 5 .and. ifbox /= 0 .and. ntb /= 0) then + write(6,'(/2x,a,i3,a)') 'IMIN=5 does not support periodic boundaries (ifbox>0, ntb>0).' + inerr = 1 + end if + if (iscale > mxvar) then write(6,9501) iscale,mxvar diff -Naur oldsander/src/sander/trajene.f newsander/src/sander/trajene.f --- src/sander/trajene.f 2008-04-22 14:33:02.000000000 -0400 +++ src/sander/trajene.f 2008-04-30 09:25:31.000000000 -0400 @@ -20,7 +20,7 @@ _REAL_ x(*),ene(*),oldbox(3),rmu(3) integer ix(*) character(len=4) ih(*) - logical ok,qsetup + logical ok,qsetup,loutfm integer member,j # include "memory.h" @@ -33,6 +33,17 @@ !# include "ew_erfc_spline.h" ! needed for nfft # include "ew_pme_recip.h" +! Needed for INPTRAJ_UNIT, inptraj +# include "files.h" + + loutfm = ioutfm <= 0 + + ! Open the inptraj file for coordinate reading + call amopen(INPTRAJ_UNIT,inptraj,'O','F','R') + + read(INPTRAJ_UNIT,100) title + write (6,100) title + 100 format(a80) member=0 @@ -42,7 +53,7 @@ ! --- read next coordinate set from trajectory - read(12,110,end=1000,err=1010) (x(j),j=lcrd,lcrd+natom*3-1) + read(INPTRAJ_UNIT,110,end=1000,err=1010) (x(j),j=lcrd,lcrd+natom*3-1) ! DAN ROE: ! If box coords are present in trajectory (ntb>0), read them in and @@ -56,7 +67,7 @@ !write(6,*) "DEBUG: OLDabc: ",a,b,c ! 2- Read in current box coords. - read(12,'(3f8.3)',end=1000,err=1010) box(1), box(2), box(3) + read(INPTRAJ_UNIT,'(3f8.3)',end=1000,err=1010) box(1), box(2), box(3) !write(6,*) "DEBUG: BOX: ",box(1),box(2),box(3) ! 3- If the box size has changed, some parameters have to be recalc. @@ -114,13 +125,23 @@ x(l95),ene,carrms,qsetup) write (6,364) ene(23),carrms - 364 format ('minimization completed, ENE=',1x,e12.6, & + 364 format ('minimization completed, ENE=',1x,e14.8, & 1x,'RMS=',1x,e12.6) if (master .and. itgtmd == 1) then write (6,'(a,f8.3)') "Final RMSD from reference: ",rmsdvalue end if + ! write the frame to the mdcrd file if the user has set ntwx=1 + ! don't worry about imaging etc since we write the same way it came in + + if (master .and. ntwx >= 1) then + call corpac(x(lcrd),1,natom*3,MDCRD_UNIT,loutfm) + if(ntb > 0) call corpac(box,1,3,MDCRD_UNIT,loutfm) + !elseif (master) then + ! write (6,*) "Not writing coordinates to mdcrd due to NTWX value" + endif + ! ---loop for next coordinate set end do diff -Naur oldsander/test/trajene/mdcrd.out.save newsander/test/trajene/mdcrd.out.save --- test/trajene/mdcrd.out.save 1969-12-31 19:00:00.000000000 -0500 +++ test/trajene/mdcrd.out.save 2008-04-29 10:59:34.000000000 -0400 @@ -0,0 +1,6768 @@ + + -1.889 9.159 7.569 -1.037 8.691 7.296 -1.900 9.298 8.569 -2.538 + 8.447 7.265 -2.064 10.501 6.993 -3.100 10.824 7.102 -1.230 11.561 + 7.707 -1.670 11.811 8.673 -1.248 12.503 7.159 0.123 11.216 7.904 + 0.274 11.728 8.701 -1.613 10.418 5.542 -2.498 10.433 4.689 -0.366 + 10.572 5.090 0.344 10.612 5.808 0.195 10.697 3.760 -0.218 11.569 + 3.254 1.710 10.879 3.709 2.208 9.986 4.087 1.927 11.641 4.458 + 2.265 11.291 2.384 2.032 12.500 1.827 1.538 13.333 2.305 2.860 + 12.580 0.724 2.929 13.404 0.143 3.662 11.460 0.646 4.620 11.160 + -0.330 5.059 11.863 -1.023 5.091 9.843 -0.377 5.854 9.610 -1.105 + 4.545 8.850 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-8.238 4.887 3.326 -8.371 3.451 + 3.737 -9.309 3.825 4.177 -7.860 3.000 2.352 -8.742 2.337 1.942 + -7.855 1.853 1.600 -9.393 2.782 2.988 -9.427 1.130 3.561 -10.258 + 1.539 3.707 -8.752 0.666 1.842 -9.775 0.184 1.293 -8.888 -0.133 + 1.178 -10.402 0.777 2.342 -10.506 -0.990 1.591 -10.918 -1.525 2.856 + -9.871 -1.584 2.950 -11.187 -0.558 3.624 -7.552 5.760 3.228 -7.661 + 6.919 4.865 -7.157 5.468 5.084 -6.939 4.506 5.842 -6.694 6.431 + 6.513 -7.498 6.732 6.465 -5.917 5.988 5.330 -6.282 7.301 diff -Naur oldsander/test/trajene/Run.trajene newsander/test/trajene/Run.trajene --- test/trajene/Run.trajene 2008-04-29 10:46:59.000000000 -0400 +++ test/trajene/Run.trajene 2008-04-29 10:51:43.000000000 -0400 @@ -26,12 +26,14 @@ -o trajene.out \ -p prmtop \ -c inpcrd \ --x mdcrd \ +-x mdcrd.out \ +-y mdcrd \ -ref inpcrd \ -inf trajeneinfo \ -r trajenerestrt < dummy || goto error ../dacdif trajene.out.save trajene.out +../dacdif mdcrd.out.save mdcrd.out /bin/rm -f trajeneinfo trajenerestrt dummy exit(0) diff -Naur oldsander/test/trajene/trajene.in newsander/test/trajene/trajene.in --- test/trajene/trajene.in 2008-04-29 10:47:00.000000000 -0400 +++ test/trajene/trajene.in 2008-04-29 10:51:57.000000000 -0400 @@ -4,7 +4,7 @@ igb = 1, dx0=0.000001, ntt = 1, tol=0.000001, ntb=0, ntc=1, ntf=1, - ntwx = 5000, ntwe = 0, ntwr = 1000, ntpr = 5000, + ntwx = 1, ntwe = 0, ntwr = 1000, ntpr = 5000, scee = 1.2, cut = 100.0, itgtmd=1, tgtrmsd=.0, tgtmdfrc=0.000, tgtfitmask=":3-10@CA,N,C,O,H", --- test/trajene/trajene.out.save.old 2008-05-20 01:02:24.140625000 -0700 +++ test/trajene/trajene.out.save 2008-05-14 12:06:57.250000000 -0700 @@ -3,7 +3,7 @@ Amber 10 SANDER 2008 ------------------------------------------------------- -| Run on 02/06/2008 at 17:02:29 +| Run on 04/29/2008 at 10:57:41 [-O]verwriting output File Assignments: @@ -15,11 +15,13 @@ | REFC: inpcrd | MDVEL: mdvel | MDEN: mden -| MDCRD: mdcrd +| MDCRD: mdcrd.out |MDINFO: trajeneinfo |INPDIP: inpdip |RSTDIP: rstdip +|INPTRA: mdcrd +| Here is the input file: @@ -29,7 +31,7 @@ igb = 1, dx0=0.000001, ntt = 1, tol=0.000001, ntb=0, ntc=1, ntf=1, - ntwx = 5000, ntwe = 0, ntwr = 1000, ntpr = 5000, + ntwx = 1, ntwe = 0, ntwr = 1000, ntpr = 5000, scee = 1.2, cut = 100.0, itgtmd=1, tgtrmsd=.0, tgtmdfrc=0.000, tgtfitmask=":3-10@CA,N,C,O,H", @@ -41,7 +43,7 @@ 1. RESOURCE USE: -------------------------------------------------------------------------------- -| Flags: +| Flags: MPI | New format PARM file being parsed. | Version = 1.000 Date = 12/03/01 Time = 13:16:16 NATOM = 223 NTYPES = 12 NBONH = 106 MBONA = 124 @@ -54,13 +56,13 @@ | Memory Use Allocated -| Real 15482 +| Real 16191 | Hollerith 1353 | Integer 31070 | Max Pairs 1 | nblistReal 0 | nblist Int 0 -| Total 247 kbytes +| Total 253 kbytes | Duplicated 0 dihedrals | Duplicated 0 dihedrals @@ -78,7 +80,7 @@ Nature and format of output: ntxo = 1, ntpr = 5000, ntrx = 1, ntwr = 1000 - iwrap = 0, ntwx = 5000, ntwv = 0, ntwe = 0 + iwrap = 0, ntwx = 1, ntwv = 0, ntwe = 0 ioutfm = 0, ntwprt = 0, idecomp = 0, rbornstat= 0 Potential function: @@ -101,6 +103,9 @@ Targeted molecular dynamics: tgtrmsd = 0.00000, tgtmdfrc= 0.00000 +| MPI Timing options: +| profile_mpi = 0 + LOADING THE TARGETED MD ATOMS AS GROUPS @@ -120,13 +125,17 @@ begin time read from input coords = 24000.000 ps Number of triangulated 3-point waters found: 0 - +| Atom division among processors: +| 0 223 +| Running AMBER/MPI version on 1 nodes + -------------------------------------------------------------------------------- 4. RESULTS -------------------------------------------------------------------------------- POST-PROCESSING OF TRAJECTORY ENERGIES + minimizing coord set # 1 @@ -145,7 +154,7 @@ 1-4 VDW = 52.5576 1-4 EEL = 720.6593 RESTRAINT = 0.0000 Current RMSD from reference: 4.358 Current target RMSD: 0.000 -minimization completed, ENE= -.214796E+03 RMS= 0.144000E+02 +minimization completed, ENE= -.21479639E+03 RMS= 0.144000E+02 Final RMSD from reference: 4.358 minimizing coord set # 2 @@ -165,7 +174,7 @@ 1-4 VDW = 50.0350 1-4 EEL = 731.5335 RESTRAINT = 0.0000 Current RMSD from reference: 4.603 Current target RMSD: 0.000 -minimization completed, ENE= -.250467E+03 RMS= 0.134200E+02 +minimization completed, ENE= -.25046650E+03 RMS= 0.134200E+02 Final RMSD from reference: 4.603 minimizing coord set # 3 @@ -185,7 +194,7 @@ 1-4 VDW = 54.2986 1-4 EEL = 717.3544 RESTRAINT = 0.0000 Current RMSD from reference: 4.481 Current target RMSD: 0.000 -minimization completed, ENE= -.261636E+03 RMS= 0.127755E+02 +minimization completed, ENE= -.26163566E+03 RMS= 0.127755E+02 Final RMSD from reference: 4.481 minimizing coord set # 4 @@ -205,7 +214,7 @@ 1-4 VDW = 47.8629 1-4 EEL = 735.3937 RESTRAINT = 0.0000 Current RMSD from reference: 4.621 Current target RMSD: 0.000 -minimization completed, ENE= -.266470E+03 RMS= 0.121917E+02 +minimization completed, ENE= -.26647026E+03 RMS= 0.121917E+02 Final RMSD from reference: 4.621 minimizing coord set # 5 @@ -225,7 +234,7 @@ 1-4 VDW = 52.0438 1-4 EEL = 735.4401 RESTRAINT = 0.0000 Current RMSD from reference: 3.994 Current target RMSD: 0.000 -minimization completed, ENE= -.258503E+03 RMS= 0.125815E+02 +minimization completed, ENE= -.25850334E+03 RMS= 0.125815E+02 Final RMSD from reference: 3.994 minimizing coord set # 6 @@ -245,7 +254,7 @@ 1-4 VDW = 47.4387 1-4 EEL = 738.4183 RESTRAINT = 0.0000 Current RMSD from reference: 3.463 Current target RMSD: 0.000 -minimization completed, ENE= -.264113E+03 RMS= 0.121409E+02 +minimization completed, ENE= -.26411350E+03 RMS= 0.121409E+02 Final RMSD from reference: 3.463 minimizing coord set # 7 @@ -265,7 +274,7 @@ 1-4 VDW = 49.3637 1-4 EEL = 739.6043 RESTRAINT = 0.0000 Current RMSD from reference: 2.917 Current target RMSD: 0.000 -minimization completed, ENE= -.283123E+03 RMS= 0.120525E+02 +minimization completed, ENE= -.28312316E+03 RMS= 0.120525E+02 Final RMSD from reference: 2.917 minimizing coord set # 8 @@ -285,7 +294,7 @@ 1-4 VDW = 49.7728 1-4 EEL = 721.0063 RESTRAINT = 0.0000 Current RMSD from reference: 3.078 Current target RMSD: 0.000 -minimization completed, ENE= -.275864E+03 RMS= 0.114205E+02 +minimization completed, ENE= -.27586356E+03 RMS= 0.114205E+02 Final RMSD from reference: 3.078 minimizing coord set # 9 @@ -305,7 +314,7 @@ 1-4 VDW = 54.1751 1-4 EEL = 732.1998 RESTRAINT = 0.0000 Current RMSD from reference: 3.259 Current target RMSD: 0.000 -minimization completed, ENE= -.287212E+03 RMS= 0.117896E+02 +minimization completed, ENE= -.28721151E+03 RMS= 0.117896E+02 Final RMSD from reference: 3.259 minimizing coord set # 10 @@ -325,7 +334,7 @@ 1-4 VDW = 46.9014 1-4 EEL = 731.4305 RESTRAINT = 0.0000 Current RMSD from reference: 3.613 Current target RMSD: 0.000 -minimization completed, ENE= -.271900E+03 RMS= 0.127394E+02 +minimization completed, ENE= -.27189982E+03 RMS= 0.127394E+02 Final RMSD from reference: 3.613 minimizing coord set # 11 @@ -345,7 +354,7 @@ 1-4 VDW = 50.5949 1-4 EEL = 749.4602 RESTRAINT = 0.0000 Current RMSD from reference: 3.177 Current target RMSD: 0.000 -minimization completed, ENE= -.266716E+03 RMS= 0.126386E+02 +minimization completed, ENE= -.26671591E+03 RMS= 0.126386E+02 Final RMSD from reference: 3.177 minimizing coord set # 12 @@ -365,7 +374,7 @@ 1-4 VDW = 51.3581 1-4 EEL = 740.2247 RESTRAINT = 0.0000 Current RMSD from reference: 4.140 Current target RMSD: 0.000 -minimization completed, ENE= -.264121E+03 RMS= 0.119992E+02 +minimization completed, ENE= -.26412150E+03 RMS= 0.119992E+02 Final RMSD from reference: 4.140 minimizing coord set # 13 @@ -385,7 +394,7 @@ 1-4 VDW = 48.9459 1-4 EEL = 743.2015 RESTRAINT = 0.0000 Current RMSD from reference: 4.464 Current target RMSD: 0.000 -minimization completed, ENE= -.267120E+03 RMS= 0.122623E+02 +minimization completed, ENE= -.26711956E+03 RMS= 0.122623E+02 Final RMSD from reference: 4.464 minimizing coord set # 14 @@ -405,7 +414,7 @@ 1-4 VDW = 50.5029 1-4 EEL = 739.0194 RESTRAINT = 0.0000 Current RMSD from reference: 4.455 Current target RMSD: 0.000 -minimization completed, ENE= -.260118E+03 RMS= 0.136689E+02 +minimization completed, ENE= -.26011779E+03 RMS= 0.136689E+02 Final RMSD from reference: 4.455 minimizing coord set # 15 @@ -425,7 +434,7 @@ 1-4 VDW = 50.9586 1-4 EEL = 734.6753 RESTRAINT = 0.0000 Current RMSD from reference: 5.291 Current target RMSD: 0.000 -minimization completed, ENE= -.271191E+03 RMS= 0.122150E+02 +minimization completed, ENE= -.27119060E+03 RMS= 0.122150E+02 Final RMSD from reference: 5.291 minimizing coord set # 16 @@ -445,7 +454,7 @@ 1-4 VDW = 50.9036 1-4 EEL = 735.9800 RESTRAINT = 0.0000 Current RMSD from reference: 5.318 Current target RMSD: 0.000 -minimization completed, ENE= -.265659E+03 RMS= 0.124612E+02 +minimization completed, ENE= -.26565850E+03 RMS= 0.124612E+02 Final RMSD from reference: 5.318 minimizing coord set # 17 @@ -465,7 +474,7 @@ 1-4 VDW = 53.4625 1-4 EEL = 733.3596 RESTRAINT = 0.0000 Current RMSD from reference: 5.702 Current target RMSD: 0.000 -minimization completed, ENE= -.264113E+03 RMS= 0.125990E+02 +minimization completed, ENE= -.26411316E+03 RMS= 0.125990E+02 Final RMSD from reference: 5.702 minimizing coord set # 18 @@ -485,7 +494,7 @@ 1-4 VDW = 49.1075 1-4 EEL = 744.1836 RESTRAINT = 0.0000 Current RMSD from reference: 5.646 Current target RMSD: 0.000 -minimization completed, ENE= -.275320E+03 RMS= 0.120577E+02 +minimization completed, ENE= -.27532001E+03 RMS= 0.120577E+02 Final RMSD from reference: 5.646 minimizing coord set # 19 @@ -505,7 +514,7 @@ 1-4 VDW = 47.2248 1-4 EEL = 744.9509 RESTRAINT = 0.0000 Current RMSD from reference: 5.138 Current target RMSD: 0.000 -minimization completed, ENE= -.263379E+03 RMS= 0.128967E+02 +minimization completed, ENE= -.26337922E+03 RMS= 0.128967E+02 Final RMSD from reference: 5.138 minimizing coord set # 20 @@ -525,7 +534,7 @@ 1-4 VDW = 50.6547 1-4 EEL = 734.8950 RESTRAINT = 0.0000 Current RMSD from reference: 5.421 Current target RMSD: 0.000 -minimization completed, ENE= -.260359E+03 RMS= 0.130209E+02 +minimization completed, ENE= -.26035927E+03 RMS= 0.130209E+02 Final RMSD from reference: 5.421 minimizing coord set # 21 @@ -545,7 +554,7 @@ 1-4 VDW = 49.0941 1-4 EEL = 726.2809 RESTRAINT = 0.0000 Current RMSD from reference: 5.928 Current target RMSD: 0.000 -minimization completed, ENE= -.281949E+03 RMS= 0.119739E+02 +minimization completed, ENE= -.28194940E+03 RMS= 0.119739E+02 Final RMSD from reference: 5.928 minimizing coord set # 22 @@ -565,7 +574,7 @@ 1-4 VDW = 46.3157 1-4 EEL = 721.1287 RESTRAINT = 0.0000 Current RMSD from reference: 5.959 Current target RMSD: 0.000 -minimization completed, ENE= -.267718E+03 RMS= 0.130076E+02 +minimization completed, ENE= -.26771847E+03 RMS= 0.130076E+02 Final RMSD from reference: 5.959 minimizing coord set # 23 @@ -585,7 +594,7 @@ 1-4 VDW = 52.1440 1-4 EEL = 727.3587 RESTRAINT = 0.0000 Current RMSD from reference: 5.901 Current target RMSD: 0.000 -minimization completed, ENE= -.266548E+03 RMS= 0.123795E+02 +minimization completed, ENE= -.26654764E+03 RMS= 0.123795E+02 Final RMSD from reference: 5.901 minimizing coord set # 24 @@ -605,7 +614,7 @@ 1-4 VDW = 48.8886 1-4 EEL = 749.1815 RESTRAINT = 0.0000 Current RMSD from reference: 5.498 Current target RMSD: 0.000 -minimization completed, ENE= -.266535E+03 RMS= 0.126974E+02 +minimization completed, ENE= -.26653547E+03 RMS= 0.126974E+02 Final RMSD from reference: 5.498 minimizing coord set # 25 @@ -625,7 +634,7 @@ 1-4 VDW = 47.7706 1-4 EEL = 728.9346 RESTRAINT = 0.0000 Current RMSD from reference: 5.380 Current target RMSD: 0.000 -minimization completed, ENE= -.272043E+03 RMS= 0.122014E+02 +minimization completed, ENE= -.27204280E+03 RMS= 0.122014E+02 Final RMSD from reference: 5.380 minimizing coord set # 26 @@ -645,7 +654,7 @@ 1-4 VDW = 49.2616 1-4 EEL = 724.2290 RESTRAINT = 0.0000 Current RMSD from reference: 5.397 Current target RMSD: 0.000 -minimization completed, ENE= -.281929E+03 RMS= 0.124789E+02 +minimization completed, ENE= -.28192856E+03 RMS= 0.124789E+02 Final RMSD from reference: 5.397 minimizing coord set # 27 @@ -665,7 +674,7 @@ 1-4 VDW = 51.2719 1-4 EEL = 733.2640 RESTRAINT = 0.0000 Current RMSD from reference: 5.167 Current target RMSD: 0.000 -minimization completed, ENE= -.275748E+03 RMS= 0.129470E+02 +minimization completed, ENE= -.27574791E+03 RMS= 0.129470E+02 Final RMSD from reference: 5.167 minimizing coord set # 28 @@ -685,7 +694,7 @@ 1-4 VDW = 46.2348 1-4 EEL = 740.2726 RESTRAINT = 0.0000 Current RMSD from reference: 5.574 Current target RMSD: 0.000 -minimization completed, ENE= -.268433E+03 RMS= 0.116187E+02 +minimization completed, ENE= -.26843315E+03 RMS= 0.116187E+02 Final RMSD from reference: 5.574 minimizing coord set # 29 @@ -705,7 +714,7 @@ 1-4 VDW = 49.7399 1-4 EEL = 722.0023 RESTRAINT = 0.0000 Current RMSD from reference: 5.742 Current target RMSD: 0.000 -minimization completed, ENE= -.262657E+03 RMS= 0.121382E+02 +minimization completed, ENE= -.26265669E+03 RMS= 0.121382E+02 Final RMSD from reference: 5.742 minimizing coord set # 30 @@ -725,7 +734,7 @@ 1-4 VDW = 47.1578 1-4 EEL = 740.4388 RESTRAINT = 0.0000 Current RMSD from reference: 5.842 Current target RMSD: 0.000 -minimization completed, ENE= -.270423E+03 RMS= 0.123799E+02 +minimization completed, ENE= -.27042316E+03 RMS= 0.123799E+02 Final RMSD from reference: 5.842 minimizing coord set # 31 @@ -745,7 +754,7 @@ 1-4 VDW = 50.0730 1-4 EEL = 730.7932 RESTRAINT = 0.0000 Current RMSD from reference: 5.771 Current target RMSD: 0.000 -minimization completed, ENE= -.262629E+03 RMS= 0.138063E+02 +minimization completed, ENE= -.26262942E+03 RMS= 0.138063E+02 Final RMSD from reference: 5.771 minimizing coord set # 32 @@ -765,7 +774,7 @@ 1-4 VDW = 53.3038 1-4 EEL = 742.5213 RESTRAINT = 0.0000 Current RMSD from reference: 5.578 Current target RMSD: 0.000 -minimization completed, ENE= -.271274E+03 RMS= 0.125080E+02 +minimization completed, ENE= -.27127357E+03 RMS= 0.125080E+02 Final RMSD from reference: 5.578 minimizing coord set # 33 @@ -785,7 +794,7 @@ 1-4 VDW = 47.3858 1-4 EEL = 744.6296 RESTRAINT = 0.0000 Current RMSD from reference: 5.505 Current target RMSD: 0.000 -minimization completed, ENE= -.278271E+03 RMS= 0.118404E+02 +minimization completed, ENE= -.27827089E+03 RMS= 0.118404E+02 Final RMSD from reference: 5.505 minimizing coord set # 34 @@ -805,7 +814,7 @@ 1-4 VDW = 51.1371 1-4 EEL = 728.7550 RESTRAINT = 0.0000 Current RMSD from reference: 5.736 Current target RMSD: 0.000 -minimization completed, ENE= -.266993E+03 RMS= 0.124872E+02 +minimization completed, ENE= -.26699268E+03 RMS= 0.124872E+02 Final RMSD from reference: 5.736 minimizing coord set # 35 @@ -825,7 +834,7 @@ 1-4 VDW = 47.3978 1-4 EEL = 719.5109 RESTRAINT = 0.0000 Current RMSD from reference: 5.995 Current target RMSD: 0.000 -minimization completed, ENE= -.272319E+03 RMS= 0.126169E+02 +minimization completed, ENE= -.27231876E+03 RMS= 0.126169E+02 Final RMSD from reference: 5.995 minimizing coord set # 36 @@ -845,7 +854,7 @@ 1-4 VDW = 49.2525 1-4 EEL = 733.2884 RESTRAINT = 0.0000 Current RMSD from reference: 5.861 Current target RMSD: 0.000 -minimization completed, ENE= -.277826E+03 RMS= 0.126310E+02 +minimization completed, ENE= -.27782615E+03 RMS= 0.126310E+02 Final RMSD from reference: 5.861 minimizing coord set # 37 @@ -865,7 +874,7 @@ 1-4 VDW = 49.8626 1-4 EEL = 731.9900 RESTRAINT = 0.0000 Current RMSD from reference: 5.291 Current target RMSD: 0.000 -minimization completed, ENE= -.258982E+03 RMS= 0.131562E+02 +minimization completed, ENE= -.25898155E+03 RMS= 0.131562E+02 Final RMSD from reference: 5.291 minimizing coord set # 38 @@ -885,7 +894,7 @@ 1-4 VDW = 54.4104 1-4 EEL = 720.8158 RESTRAINT = 0.0000 Current RMSD from reference: 5.383 Current target RMSD: 0.000 -minimization completed, ENE= -.271023E+03 RMS= 0.124442E+02 +minimization completed, ENE= -.27102328E+03 RMS= 0.124442E+02 Final RMSD from reference: 5.383 minimizing coord set # 39 @@ -905,7 +914,7 @@ 1-4 VDW = 48.6377 1-4 EEL = 727.7397 RESTRAINT = 0.0000 Current RMSD from reference: 5.692 Current target RMSD: 0.000 -minimization completed, ENE= -.266648E+03 RMS= 0.128745E+02 +minimization completed, ENE= -.26664816E+03 RMS= 0.128745E+02 Final RMSD from reference: 5.692 minimizing coord set # 40 @@ -925,7 +934,7 @@ 1-4 VDW = 47.2921 1-4 EEL = 731.8777 RESTRAINT = 0.0000 Current RMSD from reference: 5.084 Current target RMSD: 0.000 -minimization completed, ENE= -.267757E+03 RMS= 0.117704E+02 +minimization completed, ENE= -.26775697E+03 RMS= 0.117704E+02 Final RMSD from reference: 5.084 minimizing coord set # 41 @@ -945,7 +954,7 @@ 1-4 VDW = 53.8827 1-4 EEL = 734.2242 RESTRAINT = 0.0000 Current RMSD from reference: 5.255 Current target RMSD: 0.000 -minimization completed, ENE= -.273956E+03 RMS= 0.119881E+02 +minimization completed, ENE= -.27395568E+03 RMS= 0.119881E+02 Final RMSD from reference: 5.255 minimizing coord set # 42 @@ -965,7 +974,7 @@ 1-4 VDW = 48.6131 1-4 EEL = 737.3587 RESTRAINT = 0.0000 Current RMSD from reference: 5.348 Current target RMSD: 0.000 -minimization completed, ENE= -.276660E+03 RMS= 0.124187E+02 +minimization completed, ENE= -.27665951E+03 RMS= 0.124187E+02 Final RMSD from reference: 5.348 minimizing coord set # 43 @@ -985,7 +994,7 @@ 1-4 VDW = 47.6236 1-4 EEL = 729.8565 RESTRAINT = 0.0000 Current RMSD from reference: 5.541 Current target RMSD: 0.000 -minimization completed, ENE= -.286963E+03 RMS= 0.116597E+02 +minimization completed, ENE= -.28696278E+03 RMS= 0.116597E+02 Final RMSD from reference: 5.541 minimizing coord set # 44 @@ -1005,7 +1014,7 @@ 1-4 VDW = 47.0021 1-4 EEL = 723.0656 RESTRAINT = 0.0000 Current RMSD from reference: 5.935 Current target RMSD: 0.000 -minimization completed, ENE= -.285095E+03 RMS= 0.117395E+02 +minimization completed, ENE= -.28509505E+03 RMS= 0.117395E+02 Final RMSD from reference: 5.935 minimizing coord set # 45 @@ -1025,7 +1034,7 @@ 1-4 VDW = 49.6149 1-4 EEL = 727.2150 RESTRAINT = 0.0000 Current RMSD from reference: 6.137 Current target RMSD: 0.000 -minimization completed, ENE= -.283904E+03 RMS= 0.119264E+02 +minimization completed, ENE= -.28390421E+03 RMS= 0.119264E+02 Final RMSD from reference: 6.137 minimizing coord set # 46 @@ -1045,7 +1054,7 @@ 1-4 VDW = 53.0119 1-4 EEL = 738.3030 RESTRAINT = 0.0000 Current RMSD from reference: 5.745 Current target RMSD: 0.000 -minimization completed, ENE= -.270748E+03 RMS= 0.123993E+02 +minimization completed, ENE= -.27074820E+03 RMS= 0.123993E+02 Final RMSD from reference: 5.745 minimizing coord set # 47 @@ -1065,7 +1074,7 @@ 1-4 VDW = 46.3729 1-4 EEL = 714.9361 RESTRAINT = 0.0000 Current RMSD from reference: 5.582 Current target RMSD: 0.000 -minimization completed, ENE= -.271958E+03 RMS= 0.130413E+02 +minimization completed, ENE= -.27195752E+03 RMS= 0.130413E+02 Final RMSD from reference: 5.582 minimizing coord set # 48 @@ -1085,7 +1094,7 @@ 1-4 VDW = 49.5152 1-4 EEL = 743.1854 RESTRAINT = 0.0000 Current RMSD from reference: 5.916 Current target RMSD: 0.000 -minimization completed, ENE= -.272588E+03 RMS= 0.119998E+02 +minimization completed, ENE= -.27258779E+03 RMS= 0.119998E+02 Final RMSD from reference: 5.916 minimizing coord set # 49 @@ -1105,7 +1114,7 @@ 1-4 VDW = 50.8894 1-4 EEL = 729.3113 RESTRAINT = 0.0000 Current RMSD from reference: 5.955 Current target RMSD: 0.000 -minimization completed, ENE= -.283674E+03 RMS= 0.124555E+02 +minimization completed, ENE= -.28367428E+03 RMS= 0.124555E+02 Final RMSD from reference: 5.955 minimizing coord set # 50 @@ -1125,7 +1134,7 @@ 1-4 VDW = 49.6990 1-4 EEL = 738.5810 RESTRAINT = 0.0000 Current RMSD from reference: 5.447 Current target RMSD: 0.000 -minimization completed, ENE= -.268973E+03 RMS= 0.116855E+02 +minimization completed, ENE= -.26897295E+03 RMS= 0.116855E+02 Final RMSD from reference: 5.447 minimizing coord set # 51 @@ -1145,7 +1154,7 @@ 1-4 VDW = 51.1983 1-4 EEL = 732.4818 RESTRAINT = 0.0000 Current RMSD from reference: 5.211 Current target RMSD: 0.000 -minimization completed, ENE= -.289165E+03 RMS= 0.112549E+02 +minimization completed, ENE= -.28916502E+03 RMS= 0.112549E+02 Final RMSD from reference: 5.211 minimizing coord set # 52 @@ -1165,7 +1174,7 @@ 1-4 VDW = 49.0161 1-4 EEL = 724.2516 RESTRAINT = 0.0000 Current RMSD from reference: 4.992 Current target RMSD: 0.000 -minimization completed, ENE= -.276398E+03 RMS= 0.126412E+02 +minimization completed, ENE= -.27639782E+03 RMS= 0.126412E+02 Final RMSD from reference: 4.992 minimizing coord set # 53 @@ -1185,7 +1194,7 @@ 1-4 VDW = 55.2093 1-4 EEL = 733.1420 RESTRAINT = 0.0000 Current RMSD from reference: 5.039 Current target RMSD: 0.000 -minimization completed, ENE= -.280439E+03 RMS= 0.123311E+02 +minimization completed, ENE= -.28043886E+03 RMS= 0.123311E+02 Final RMSD from reference: 5.039 minimizing coord set # 54 @@ -1205,7 +1214,7 @@ 1-4 VDW = 51.0150 1-4 EEL = 730.4308 RESTRAINT = 0.0000 Current RMSD from reference: 5.175 Current target RMSD: 0.000 -minimization completed, ENE= -.288160E+03 RMS= 0.121307E+02 +minimization completed, ENE= -.28816009E+03 RMS= 0.121307E+02 Final RMSD from reference: 5.175 minimizing coord set # 55 @@ -1225,7 +1234,7 @@ 1-4 VDW = 47.0216 1-4 EEL = 735.4436 RESTRAINT = 0.0000 Current RMSD from reference: 5.100 Current target RMSD: 0.000 -minimization completed, ENE= -.264638E+03 RMS= 0.124455E+02 +minimization completed, ENE= -.26463822E+03 RMS= 0.124455E+02 Final RMSD from reference: 5.100 minimizing coord set # 56 @@ -1245,7 +1254,7 @@ 1-4 VDW = 48.9681 1-4 EEL = 720.7276 RESTRAINT = 0.0000 Current RMSD from reference: 5.475 Current target RMSD: 0.000 -minimization completed, ENE= -.277101E+03 RMS= 0.115408E+02 +minimization completed, ENE= -.27710068E+03 RMS= 0.115408E+02 Final RMSD from reference: 5.475 minimizing coord set # 57 @@ -1265,7 +1274,7 @@ 1-4 VDW = 48.7011 1-4 EEL = 726.1685 RESTRAINT = 0.0000 Current RMSD from reference: 5.855 Current target RMSD: 0.000 -minimization completed, ENE= -.272854E+03 RMS= 0.122191E+02 +minimization completed, ENE= -.27285391E+03 RMS= 0.122191E+02 Final RMSD from reference: 5.855 minimizing coord set # 58 @@ -1285,7 +1294,7 @@ 1-4 VDW = 50.6341 1-4 EEL = 727.9817 RESTRAINT = 0.0000 Current RMSD from reference: 5.899 Current target RMSD: 0.000 -minimization completed, ENE= -.265592E+03 RMS= 0.121646E+02 +minimization completed, ENE= -.26559193E+03 RMS= 0.121646E+02 Final RMSD from reference: 5.899 minimizing coord set # 59 @@ -1305,7 +1314,7 @@ 1-4 VDW = 49.0193 1-4 EEL = 729.9356 RESTRAINT = 0.0000 Current RMSD from reference: 5.818 Current target RMSD: 0.000 -minimization completed, ENE= -.261652E+03 RMS= 0.118273E+02 +minimization completed, ENE= -.26165188E+03 RMS= 0.118273E+02 Final RMSD from reference: 5.818 minimizing coord set # 60 @@ -1325,7 +1334,7 @@ 1-4 VDW = 48.4946 1-4 EEL = 733.4137 RESTRAINT = 0.0000 Current RMSD from reference: 5.503 Current target RMSD: 0.000 -minimization completed, ENE= -.262518E+03 RMS= 0.123626E+02 +minimization completed, ENE= -.26251836E+03 RMS= 0.123626E+02 Final RMSD from reference: 5.503 minimizing coord set # 61 @@ -1345,7 +1354,7 @@ 1-4 VDW = 51.7622 1-4 EEL = 722.7995 RESTRAINT = 0.0000 Current RMSD from reference: 5.294 Current target RMSD: 0.000 -minimization completed, ENE= -.268782E+03 RMS= 0.117276E+02 +minimization completed, ENE= -.26878182E+03 RMS= 0.117276E+02 Final RMSD from reference: 5.294 minimizing coord set # 62 @@ -1365,7 +1374,7 @@ 1-4 VDW = 47.7559 1-4 EEL = 727.2400 RESTRAINT = 0.0000 Current RMSD from reference: 5.084 Current target RMSD: 0.000 -minimization completed, ENE= -.269661E+03 RMS= 0.129516E+02 +minimization completed, ENE= -.26966056E+03 RMS= 0.129516E+02 Final RMSD from reference: 5.084 minimizing coord set # 63 @@ -1385,7 +1394,7 @@ 1-4 VDW = 48.3601 1-4 EEL = 732.6559 RESTRAINT = 0.0000 Current RMSD from reference: 4.522 Current target RMSD: 0.000 -minimization completed, ENE= -.273781E+03 RMS= 0.126966E+02 +minimization completed, ENE= -.27378059E+03 RMS= 0.126966E+02 Final RMSD from reference: 4.522 minimizing coord set # 64 @@ -1405,7 +1414,7 @@ 1-4 VDW = 52.8653 1-4 EEL = 738.6295 RESTRAINT = 0.0000 Current RMSD from reference: 4.898 Current target RMSD: 0.000 -minimization completed, ENE= -.275402E+03 RMS= 0.120387E+02 +minimization completed, ENE= -.27540163E+03 RMS= 0.120387E+02 Final RMSD from reference: 4.898 minimizing coord set # 65 @@ -1425,7 +1434,7 @@ 1-4 VDW = 50.6941 1-4 EEL = 727.8917 RESTRAINT = 0.0000 Current RMSD from reference: 4.362 Current target RMSD: 0.000 -minimization completed, ENE= -.284412E+03 RMS= 0.110006E+02 +minimization completed, ENE= -.28441155E+03 RMS= 0.110006E+02 Final RMSD from reference: 4.362 minimizing coord set # 66 @@ -1445,7 +1454,7 @@ 1-4 VDW = 44.4178 1-4 EEL = 727.8013 RESTRAINT = 0.0000 Current RMSD from reference: 3.332 Current target RMSD: 0.000 -minimization completed, ENE= -.283039E+03 RMS= 0.119756E+02 +minimization completed, ENE= -.28303871E+03 RMS= 0.119756E+02 Final RMSD from reference: 3.332 minimizing coord set # 67 @@ -1465,7 +1474,7 @@ 1-4 VDW = 51.2846 1-4 EEL = 726.7462 RESTRAINT = 0.0000 Current RMSD from reference: 2.643 Current target RMSD: 0.000 -minimization completed, ENE= -.269642E+03 RMS= 0.130097E+02 +minimization completed, ENE= -.26964220E+03 RMS= 0.130097E+02 Final RMSD from reference: 2.643 minimizing coord set # 68 @@ -1485,7 +1494,7 @@ 1-4 VDW = 51.9631 1-4 EEL = 750.8747 RESTRAINT = 0.0000 Current RMSD from reference: 3.622 Current target RMSD: 0.000 -minimization completed, ENE= -.273451E+03 RMS= 0.122870E+02 +minimization completed, ENE= -.27345114E+03 RMS= 0.122870E+02 Final RMSD from reference: 3.622 minimizing coord set # 69 @@ -1505,7 +1514,7 @@ 1-4 VDW = 54.0221 1-4 EEL = 751.0592 RESTRAINT = 0.0000 Current RMSD from reference: 4.093 Current target RMSD: 0.000 -minimization completed, ENE= -.280490E+03 RMS= 0.114787E+02 +minimization completed, ENE= -.28049024E+03 RMS= 0.114787E+02 Final RMSD from reference: 4.093 minimizing coord set # 70 @@ -1525,7 +1534,7 @@ 1-4 VDW = 46.1364 1-4 EEL = 737.2714 RESTRAINT = 0.0000 Current RMSD from reference: 3.540 Current target RMSD: 0.000 -minimization completed, ENE= -.272971E+03 RMS= 0.132154E+02 +minimization completed, ENE= -.27297051E+03 RMS= 0.132154E+02 Final RMSD from reference: 3.540 minimizing coord set # 71 @@ -1545,7 +1554,7 @@ 1-4 VDW = 45.5239 1-4 EEL = 729.0508 RESTRAINT = 0.0000 Current RMSD from reference: 3.723 Current target RMSD: 0.000 -minimization completed, ENE= -.276670E+03 RMS= 0.118341E+02 +minimization completed, ENE= -.27666955E+03 RMS= 0.118341E+02 Final RMSD from reference: 3.723 minimizing coord set # 72 @@ -1565,7 +1574,7 @@ 1-4 VDW = 51.0657 1-4 EEL = 741.7557 RESTRAINT = 0.0000 Current RMSD from reference: 3.250 Current target RMSD: 0.000 -minimization completed, ENE= -.275308E+03 RMS= 0.125007E+02 +minimization completed, ENE= -.27530804E+03 RMS= 0.125007E+02 Final RMSD from reference: 3.250 minimizing coord set # 73 @@ -1585,7 +1594,7 @@ 1-4 VDW = 52.2162 1-4 EEL = 746.3177 RESTRAINT = 0.0000 Current RMSD from reference: 3.999 Current target RMSD: 0.000 -minimization completed, ENE= -.276208E+03 RMS= 0.113836E+02 +minimization completed, ENE= -.27620812E+03 RMS= 0.113836E+02 Final RMSD from reference: 3.999 minimizing coord set # 74 @@ -1605,7 +1614,7 @@ 1-4 VDW = 48.9733 1-4 EEL = 733.9043 RESTRAINT = 0.0000 Current RMSD from reference: 3.790 Current target RMSD: 0.000 -minimization completed, ENE= -.275131E+03 RMS= 0.120561E+02 +minimization completed, ENE= -.27513147E+03 RMS= 0.120561E+02 Final RMSD from reference: 3.790 minimizing coord set # 75 @@ -1625,7 +1634,7 @@ 1-4 VDW = 51.6401 1-4 EEL = 741.4206 RESTRAINT = 0.0000 Current RMSD from reference: 3.428 Current target RMSD: 0.000 -minimization completed, ENE= -.268634E+03 RMS= 0.117820E+02 +minimization completed, ENE= -.26863433E+03 RMS= 0.117820E+02 Final RMSD from reference: 3.428 minimizing coord set # 76 @@ -1645,7 +1654,7 @@ 1-4 VDW = 50.0771 1-4 EEL = 728.7554 RESTRAINT = 0.0000 Current RMSD from reference: 3.453 Current target RMSD: 0.000 -minimization completed, ENE= -.268357E+03 RMS= 0.127726E+02 +minimization completed, ENE= -.26835736E+03 RMS= 0.127726E+02 Final RMSD from reference: 3.453 minimizing coord set # 77 @@ -1665,7 +1674,7 @@ 1-4 VDW = 45.4497 1-4 EEL = 738.5661 RESTRAINT = 0.0000 Current RMSD from reference: 2.914 Current target RMSD: 0.000 -minimization completed, ENE= -.270897E+03 RMS= 0.123687E+02 +minimization completed, ENE= -.27089685E+03 RMS= 0.123687E+02 Final RMSD from reference: 2.914 minimizing coord set # 78 @@ -1685,7 +1694,7 @@ 1-4 VDW = 52.9838 1-4 EEL = 736.0468 RESTRAINT = 0.0000 Current RMSD from reference: 2.272 Current target RMSD: 0.000 -minimization completed, ENE= -.280121E+03 RMS= 0.120284E+02 +minimization completed, ENE= -.28012147E+03 RMS= 0.120284E+02 Final RMSD from reference: 2.272 minimizing coord set # 79 @@ -1705,7 +1714,7 @@ 1-4 VDW = 49.5131 1-4 EEL = 733.1160 RESTRAINT = 0.0000 Current RMSD from reference: 2.494 Current target RMSD: 0.000 -minimization completed, ENE= -.296490E+03 RMS= 0.113945E+02 +minimization completed, ENE= -.29649047E+03 RMS= 0.113945E+02 Final RMSD from reference: 2.494 minimizing coord set # 80 @@ -1725,7 +1734,7 @@ 1-4 VDW = 49.2563 1-4 EEL = 722.5387 RESTRAINT = 0.0000 Current RMSD from reference: 2.807 Current target RMSD: 0.000 -minimization completed, ENE= -.276685E+03 RMS= 0.125738E+02 +minimization completed, ENE= -.27668491E+03 RMS= 0.125738E+02 Final RMSD from reference: 2.807 minimizing coord set # 81 @@ -1745,7 +1754,7 @@ 1-4 VDW = 47.8143 1-4 EEL = 730.1507 RESTRAINT = 0.0000 Current RMSD from reference: 2.176 Current target RMSD: 0.000 -minimization completed, ENE= -.287976E+03 RMS= 0.127392E+02 +minimization completed, ENE= -.28797599E+03 RMS= 0.127392E+02 Final RMSD from reference: 2.176 minimizing coord set # 82 @@ -1765,7 +1774,7 @@ 1-4 VDW = 50.6687 1-4 EEL = 726.6784 RESTRAINT = 0.0000 Current RMSD from reference: 2.276 Current target RMSD: 0.000 -minimization completed, ENE= -.281414E+03 RMS= 0.128055E+02 +minimization completed, ENE= -.28141422E+03 RMS= 0.128055E+02 Final RMSD from reference: 2.276 minimizing coord set # 83 @@ -1785,7 +1794,7 @@ 1-4 VDW = 51.2073 1-4 EEL = 740.2497 RESTRAINT = 0.0000 Current RMSD from reference: 2.439 Current target RMSD: 0.000 -minimization completed, ENE= -.283996E+03 RMS= 0.116753E+02 +minimization completed, ENE= -.28399634E+03 RMS= 0.116753E+02 Final RMSD from reference: 2.439 minimizing coord set # 84 @@ -1805,7 +1814,7 @@ 1-4 VDW = 47.4202 1-4 EEL = 730.4126 RESTRAINT = 0.0000 Current RMSD from reference: 2.202 Current target RMSD: 0.000 -minimization completed, ENE= -.278864E+03 RMS= 0.126831E+02 +minimization completed, ENE= -.27886428E+03 RMS= 0.126831E+02 Final RMSD from reference: 2.202 minimizing coord set # 85 @@ -1825,7 +1834,7 @@ 1-4 VDW = 50.5331 1-4 EEL = 745.4489 RESTRAINT = 0.0000 Current RMSD from reference: 2.688 Current target RMSD: 0.000 -minimization completed, ENE= -.283317E+03 RMS= 0.116289E+02 +minimization completed, ENE= -.28331715E+03 RMS= 0.116289E+02 Final RMSD from reference: 2.688 minimizing coord set # 86 @@ -1845,7 +1854,7 @@ 1-4 VDW = 51.0964 1-4 EEL = 728.3768 RESTRAINT = 0.0000 Current RMSD from reference: 2.575 Current target RMSD: 0.000 -minimization completed, ENE= -.281296E+03 RMS= 0.124336E+02 +minimization completed, ENE= -.28129589E+03 RMS= 0.124336E+02 Final RMSD from reference: 2.575 minimizing coord set # 87 @@ -1865,7 +1874,7 @@ 1-4 VDW = 51.0697 1-4 EEL = 724.6011 RESTRAINT = 0.0000 Current RMSD from reference: 2.406 Current target RMSD: 0.000 -minimization completed, ENE= -.278634E+03 RMS= 0.121349E+02 +minimization completed, ENE= -.27863439E+03 RMS= 0.121349E+02 Final RMSD from reference: 2.406 minimizing coord set # 88 @@ -1885,7 +1894,7 @@ 1-4 VDW = 54.0580 1-4 EEL = 740.1634 RESTRAINT = 0.0000 Current RMSD from reference: 2.154 Current target RMSD: 0.000 -minimization completed, ENE= -.286327E+03 RMS= 0.115450E+02 +minimization completed, ENE= -.28632708E+03 RMS= 0.115450E+02 Final RMSD from reference: 2.154 minimizing coord set # 89 @@ -1905,7 +1914,7 @@ 1-4 VDW = 50.4036 1-4 EEL = 727.9602 RESTRAINT = 0.0000 Current RMSD from reference: 2.609 Current target RMSD: 0.000 -minimization completed, ENE= -.287895E+03 RMS= 0.121927E+02 +minimization completed, ENE= -.28789508E+03 RMS= 0.121927E+02 Final RMSD from reference: 2.609 minimizing coord set # 90 @@ -1925,7 +1934,7 @@ 1-4 VDW = 47.5471 1-4 EEL = 738.9859 RESTRAINT = 0.0000 Current RMSD from reference: 2.447 Current target RMSD: 0.000 -minimization completed, ENE= -.269668E+03 RMS= 0.128211E+02 +minimization completed, ENE= -.26966754E+03 RMS= 0.128211E+02 Final RMSD from reference: 2.447 minimizing coord set # 91 @@ -1945,7 +1954,7 @@ 1-4 VDW = 48.0829 1-4 EEL = 737.5781 RESTRAINT = 0.0000 Current RMSD from reference: 2.297 Current target RMSD: 0.000 -minimization completed, ENE= -.287872E+03 RMS= 0.121352E+02 +minimization completed, ENE= -.28787202E+03 RMS= 0.121352E+02 Final RMSD from reference: 2.297 minimizing coord set # 92 @@ -1965,7 +1974,7 @@ 1-4 VDW = 50.4545 1-4 EEL = 733.2274 RESTRAINT = 0.0000 Current RMSD from reference: 2.584 Current target RMSD: 0.000 -minimization completed, ENE= -.282112E+03 RMS= 0.123180E+02 +minimization completed, ENE= -.28211215E+03 RMS= 0.123180E+02 Final RMSD from reference: 2.584 minimizing coord set # 93 @@ -1985,7 +1994,7 @@ 1-4 VDW = 54.5115 1-4 EEL = 747.5414 RESTRAINT = 0.0000 Current RMSD from reference: 2.284 Current target RMSD: 0.000 -minimization completed, ENE= -.295988E+03 RMS= 0.122966E+02 +minimization completed, ENE= -.29598833E+03 RMS= 0.122966E+02 Final RMSD from reference: 2.284 minimizing coord set # 94 @@ -2005,7 +2014,7 @@ 1-4 VDW = 53.2562 1-4 EEL = 740.8512 RESTRAINT = 0.0000 Current RMSD from reference: 2.414 Current target RMSD: 0.000 -minimization completed, ENE= -.273639E+03 RMS= 0.130025E+02 +minimization completed, ENE= -.27363936E+03 RMS= 0.130025E+02 Final RMSD from reference: 2.414 minimizing coord set # 95 @@ -2025,7 +2034,7 @@ 1-4 VDW = 55.3779 1-4 EEL = 733.7657 RESTRAINT = 0.0000 Current RMSD from reference: 2.190 Current target RMSD: 0.000 -minimization completed, ENE= -.270993E+03 RMS= 0.123438E+02 +minimization completed, ENE= -.27099300E+03 RMS= 0.123438E+02 Final RMSD from reference: 2.190 minimizing coord set # 96 @@ -2045,7 +2054,7 @@ 1-4 VDW = 52.3348 1-4 EEL = 720.5647 RESTRAINT = 0.0000 Current RMSD from reference: 2.485 Current target RMSD: 0.000 -minimization completed, ENE= -.296074E+03 RMS= 0.115683E+02 +minimization completed, ENE= -.29607395E+03 RMS= 0.115683E+02 Final RMSD from reference: 2.485 minimizing coord set # 97 @@ -2065,7 +2074,7 @@ 1-4 VDW = 49.8222 1-4 EEL = 733.1305 RESTRAINT = 0.0000 Current RMSD from reference: 2.291 Current target RMSD: 0.000 -minimization completed, ENE= -.291274E+03 RMS= 0.122990E+02 +minimization completed, ENE= -.29127426E+03 RMS= 0.122990E+02 Final RMSD from reference: 2.291 minimizing coord set # 98 @@ -2085,7 +2094,7 @@ 1-4 VDW = 51.2601 1-4 EEL = 740.4116 RESTRAINT = 0.0000 Current RMSD from reference: 2.395 Current target RMSD: 0.000 -minimization completed, ENE= -.292194E+03 RMS= 0.116931E+02 +minimization completed, ENE= -.29219422E+03 RMS= 0.116931E+02 Final RMSD from reference: 2.395 minimizing coord set # 99 @@ -2105,7 +2114,7 @@ 1-4 VDW = 50.4261 1-4 EEL = 736.4753 RESTRAINT = 0.0000 Current RMSD from reference: 2.374 Current target RMSD: 0.000 -minimization completed, ENE= -.279745E+03 RMS= 0.125255E+02 +minimization completed, ENE= -.27974509E+03 RMS= 0.125255E+02 Final RMSD from reference: 2.374 minimizing coord set # 100 @@ -2125,7 +2134,7 @@ 1-4 VDW = 48.2705 1-4 EEL = 732.2703 RESTRAINT = 0.0000 Current RMSD from reference: 2.576 Current target RMSD: 0.000 -minimization completed, ENE= -.281816E+03 RMS= 0.117956E+02 +minimization completed, ENE= -.28181637E+03 RMS= 0.117956E+02 Final RMSD from reference: 2.576 minimizing coord set # 101 @@ -2145,7 +2154,7 @@ 1-4 VDW = 51.9299 1-4 EEL = 726.6163 RESTRAINT = 0.0000 Current RMSD from reference: 2.539 Current target RMSD: 0.000 -minimization completed, ENE= -.291258E+03 RMS= 0.125516E+02 +minimization completed, ENE= -.29125793E+03 RMS= 0.125516E+02 Final RMSD from reference: 2.539 Trajectory file ended @@ -2154,23 +2163,25 @@ -------------------------------------------------------------------------------- | Read coords time 0.00 ( 0.06% of Total) -| Calc gb radii 0.15 (22.62% of Gen B) -| Calc gb diag 0.26 (38.58% of Gen B) -| Calc gb off-diag 0.26 (38.71% of Gen B) -| Other 0.00 ( 0.08% of Gen B) -| Gen Born time 0.68 (100.0% of Nonbo) +| Calc gb radii 0.31 (24.71% of Gen B) +| Communicate gb radii 0.00 ( 0.01% of Gen B) +| Calc gb diag 0.51 (40.93% of Gen B) +| Calc gb off-diag 0.43 (34.22% of Gen B) +| Other 0.00 ( 0.12% of Gen B) +| Gen Born time 1.25 (100.0% of Nonbo) | IPS excludes 0.00 ( 0.01% of Nonbo) -| Nonbond force 0.68 (94.65% of Force) -| Bond/Angle/Dihedral 0.03 ( 4.79% of Force) -| Other 0.00 ( 0.55% of Force) -| Force time 0.72 (100.0% of Runmd) -| Runmd Time 0.72 (94.33% of Total) -| Other 0.04 ( 5.61% of Total) -| Total time 0.77 (100.0% of ALL ) +| Nonbond force 1.25 (79.76% of Force) +| Bond/Angle/Dihedral 0.10 ( 6.17% of Force) +| FRC Collect time 0.00 ( 0.01% of Force) +| Other 0.22 (14.06% of Force) +| Force time 1.56 (100.0% of Runmd) +| Runmd Time 1.56 (50.21% of Total) +| Other 1.55 (49.73% of Total) +| Total time 3.11 (97.89% of ALL ) | Highest rstack allocated: 0 | Highest istack allocated: 0 -| Job began at 17:02:29.424 on 02/06/2008 -| Setup done at 17:02:29.433 on 02/06/2008 -| Run done at 17:02:30.189 on 02/06/2008 -| wallclock() was called 1826 times +| Job began at 10:57:41.594 on 04/29/2008 +| Setup done at 10:57:42.038 on 04/29/2008 +| Run done at 10:57:44.772 on 04/29/2008 +| wallclock() was called 2432 times ------------------------------------------------------------------------------ Temporary workarounds: none ********>Bugfix 5: Author: Volodymyr Babin Date: 05/19/2008 Programs: ncsu-umbrella-slice Description: The ncsu-umbrella-slice/src/configure script always assumes that the argument of the --with-netcdf-prefix option is a relative path. Fix: apply the following patch in the ncsu-umbrella-slice subdirectory ------------------------------------------------------------------------------ Index: configure =================================================================== RCS file: /raid5/case/cvsroot/amber10/src/ncsu-umbrella-slice/configure,v retrieving revision 1.1 diff -c -r1.1 configure *** src/ncsu-umbrella-slice/configure 18 Mar 2008 18:35:05 -0000 1.1 --- src/ncsu-umbrella-slice/configure 20 May 2008 01:59:03 -0000 *************** *** 4130,4136 **** if test "${with_netcdf_prefix+set}" = set ; then case "$with_netcdf_prefix" in ! \\/* | ?:\\/*) # Absolute path; do nothing. ;; *) --- 4130,4136 ---- if test "${with_netcdf_prefix+set}" = set ; then case "$with_netcdf_prefix" in ! [\\/]* | ?:[\\/]*) # Absolute path; do nothing. ;; *) Index: cox308-netCDF.m4 =================================================================== RCS file: /raid5/case/cvsroot/amber10/src/ncsu-umbrella-slice/cox308-netCDF.m4,v retrieving revision 1.1 diff -c -r1.1 cox308-netCDF.m4 *** src/ncsu-umbrella-slice/cox308-netCDF.m4 18 Mar 2008 18:35:05 -0000 1.1 --- src/ncsu-umbrella-slice/cox308-netCDF.m4 20 May 2008 01:59:03 -0000 *************** *** 17,23 **** if test "${with_netcdf_prefix+set}" = set ; then case "$with_netcdf_prefix" in ! [\\/]* | ?:[\\/]*) # Absolute path; do nothing. ;; *) --- 17,23 ---- if test "${with_netcdf_prefix+set}" = set ; then case "$with_netcdf_prefix" in ! [[\\/]]* | ?:[[\\/]]*) # Absolute path; do nothing. ;; *) ------------------------------------------------------------------------------ Temporary workarounds: do not build ncsu-umbrella-slice which is rarely used. ********>Bugfix 6: Author: Ross Walker Date: 06/02/2008 Programs: sander Description: There is a small possibility that QMMM calculations run in parallel where the diagonalization routine is set to automatically select the fastest routine can either hang due to an MPI race condition or quit with an MPI message synchronization error. This problem only occurs if the automatic diagonalization selection routine finds that pseudo diagonalization should be turned off for performance reasons. This occurs because all threads were not being informed of the pseudo diagonalization change. Fix: apply the following patch to src/sander/qm2_load_params_and_allocate.f and src/sander/qmmm_module.f ------------------------------------------------------------------------------ --- src/sander/qmmm_module.f 2008-06-02 17:07:57.000000000 -0700 +++ src/sander/qmmm_module.f 2008-06-02 17:10:58.000000000 -0700 @@ -888,7 +888,7 @@ stat=ier) REQUIRE(ier == 0) end if - if (qmmm_nml%diag_routine==7 .and. (.not. qmmm_nml%allow_pseudo_diag)) then + if (qmmm_mpi%commqmmm_master .and. qmmm_nml%diag_routine==7 .and. (.not. qmmm_nml%allow_pseudo_diag)) then !we allocated pdiag_scr_norbs_norbs to store the unpacked matrix so make sure !we deallocate it. deallocate(qmmm_scratch%pdiag_scr_norbs_norbs, stat=ier) --- src/sander/qm2_load_params_and_allocate.f 2008-06-02 16:36:55.000000000 -0700 +++ src/sander/qm2_load_params_and_allocate.f 2008-06-02 17:07:42.000000000 -0700 @@ -1491,6 +1491,8 @@ !broadcast the final chosen routine. Not strictly necessary at present but may help with !debugging later on. call mpi_bcast(qmmm_nml%diag_routine,1,MPI_INTEGER,0,qmmm_mpi%commqmmm,ier) +!Note we also need to broadcast the value of allow_pseudo_diag in case it changed. + call mpi_bcast(qmmm_nml%allow_pseudo_diag, 1, mpi_logical, 0, qmmm_mpi%commqmmm, ier) #endif else if (qmmm_mpi%commqmmm_master) & ------------------------------------------------------------------------------ Temporary workarounds: Manually turn off pseudo diagonalizations in your input file.