From 2f7b90b868d1894a14c5e519e11f4f848df11e34 Mon Sep 17 00:00:00 2001 From: sjplimp Date: Mon, 7 Apr 2014 14:34:20 +0000 Subject: [PATCH 01/14] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11722 f3b2605a-c512-4ea7-a41b-209d697bcdaa --- src/USER-OMP/pair_tersoff_zbl_omp.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/USER-OMP/pair_tersoff_zbl_omp.cpp b/src/USER-OMP/pair_tersoff_zbl_omp.cpp index 35922c49aa..7d31f8075a 100644 --- a/src/USER-OMP/pair_tersoff_zbl_omp.cpp +++ b/src/USER-OMP/pair_tersoff_zbl_omp.cpp @@ -94,7 +94,7 @@ void PairTersoffZBLOMP::read_file(char *file) FILE *fp; if (comm->me == 0) { - fp = open_potential(file); + fp = force->open_potential(file); if (fp == NULL) { char str[128]; sprintf(str,"Cannot open Tersoff potential file %s",file); From 94f202f4b4f6f8f5c11c9d13d8f913f59a0435ab Mon Sep 17 00:00:00 2001 From: sjplimp Date: Mon, 7 Apr 2014 15:23:23 +0000 Subject: [PATCH 02/14] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11723 f3b2605a-c512-4ea7-a41b-209d697bcdaa --- src/fix_wall_region.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/fix_wall_region.cpp b/src/fix_wall_region.cpp index ea36893fc0..315c2a0924 100644 --- a/src/fix_wall_region.cpp +++ b/src/fix_wall_region.cpp @@ -19,12 +19,12 @@ #include "atom_vec.h" #include "domain.h" #include "region.h" +#include "force.h" #include "lattice.h" #include "update.h" #include "output.h" #include "respa.h" #include "error.h" -#include "force.h" using namespace LAMMPS_NS; using namespace FixConst; From 018e4a29debe42309844ab3b069e0b891eaa8cd6 Mon Sep 17 00:00:00 2001 From: sjplimp Date: Mon, 7 Apr 2014 19:42:46 +0000 Subject: [PATCH 03/14] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11724 f3b2605a-c512-4ea7-a41b-209d697bcdaa --- lib/qmmm/README | 149 +++++++++++++++++++++++++++++++++++------------- 1 file changed, 108 insertions(+), 41 deletions(-) diff --git a/lib/qmmm/README b/lib/qmmm/README index 113a8242c8..4779fee3ec 100644 --- a/lib/qmmm/README +++ b/lib/qmmm/README @@ -1,11 +1,11 @@ -QM/MM support toplevel library +QM/MM support library Axel Kohlmeyer, akohlmey@gmail.com Temple University, Philadelphia and ICTP, Trieste This library provides the basic glue code to combine LAMMPS with the Quantum ESPRESSO package plane wave density functional theory code for -performing QM/MM molecular dynamics simulations. More information on +performing QM/MM molecular dynamics simulations. More information on Quantum ESPRESSO can be found at: http://www.quantum-espresso.org The interface code itself is designed so it can also be combined with @@ -16,35 +16,19 @@ also an interface layer into the QM code similar to the one in QE. ------------------------------------------------- -This directory has the source files to build a library and an -executable for combining the pw.x program from Quantum ESPRESSO and -LAMMPS into a single executable that can be used for QM/MM molecular -dynamics simulations. LAMMPS will act as the MD "driver" and will -delegate computation of forces for the QM subset of the system to -Quantum ESPRESSO. - -The toplevel code provided here will split the total number of cpus -into three partitions: the first for running a DFT calculation, the -second for running the "master" classical MD calculation, and the -third for a "slave" classical MD calculation. Each calculation will -have to be run in its own subdirectory with its own specific input -data and will write its output there as well. This and other settings -are provided in the QM/MM input file that is mandatory argument to the -QM/MM executable. The number of MM cpus is provided as the optional -second argument. The MM "slave" partition is always run with only 1 -cpu thus the minimum number is 2, which is also the default. Therefore -a QM/MM calculation with this code requires at least 3 processes. - -Thus the overall calling sequence is like this: - -mpirun -np ./pwqmmm.x [<#cpus for MM>] - -A commented example is given below. +WARNING: This is experimental code under developementand is provided +at this early stage to encourage others to write interfaces to other +QM codes. Please test *very* carefully before using this software for +production calculations. ------------------------------------------------- -Build the library using one of the provided Makefile.* files or create -your own, specific to your compiler and system. For example: +Building the QM/MM executable has to be done in multiple stages. + +Step 1) +Build the qmmm coupling library in this directory using one of the +provided Makefile. files or create your own, specific to +your compiler and system. For example with: make -f Makefile.gfortran @@ -58,25 +42,39 @@ Makefile.lammps is created by the make command by simply copying the Makefile.lammps.empty file. Currently no additional dependencies for this library exist. -------------------------------------------------- +Step 2) +Build a standalone LAMMPS executable as described in the LAMMPS +documentation and include the USER-QMMM package. This executable +is not functional for QM/MM, but it will usually be needed to +run all MM calculations for equilibration and testing and also +to confirm that the classical part of the code is set up correctly. -To compile and link the final QM/MM executable, you have to build -quantum espresso with the "pw" and "couple" targets. You also have -to to install the USER-QMMM package for LAMMPS. You have to specify -the path to the toplevel Quantum ESPRESSO directory, so that the -compiler and linker settings can be imported. +Step 3) +Build a standalone pw.x executable in the Quantum ESPRESSO directory +and also make the "couple" target. At the time of this writing +(April 2014) you have to download a QE snapshot from the SVN +repository, since no official release with the library interface +to couple other codes to QE has been made yet. This is also needed +to confirm that corresponding code is working correctly and to +run test calculations on the cluster of QM atoms. + +Step 4) +To compile and link the final QM/MM executable, which combines the +compiled sources from both packages, you have to return to the lib/qmmm +directory and now edit the Makefile. for the Makefile +configuration used to compile LAMMPS and also update the directory +and library settings for the Quantum ESPRESSO installation. The makefile variable MPILIBS needs to be set to include all linker flags that will need to be used in addition to the various libraries -from the two packages. Please see the provided example(s). +from _both_ packages. Please see the provided example(s). -"make -f Makefile.gfortran" all by itself will only compile the -library (so that LAMMPS can be compiled into a standalone executable -as well, when the USER-QMMM package is installed). -"make -f Makefile.gfortran pwqmmm.x" will compile and link the QM/MM -executable; "make -f Makefile.gfortran all" will recurse through the +"make -f Makefile. all" will now recurse through both the Quantum ESPRESSO and LAMMPS directories to compile all files that -require recompilation and then link the executable. +require recompilation and then link the combined QM/MM executable. + +If you want to only update the local objects and the QM/MM executable, +you can use "make -f Makefile. pwqmmm.x" Please refer to the specific LAMMPS and Quantum ESPRESSO documentation for details on how to set up compilation for each package and make @@ -85,6 +83,75 @@ each package successfully, so that it can run on its own. ------------------------------------------------- +How it works. + +This directory has the source files for an interface layer and a +toplevel code that combines objects/libraries from the QM code and +LAMMPS to build a QM/MM executable. LAMMPS will act as the MD "driver" +and will delegate computation of forces for the QM subset of the QM +code, i.e. Quantum ESPRESSO currently. While the code is combined into +a single executable, this executable can only act as either "QM slave", +"MM slave" or "MM master" and information between those is done solely +via MPI. Thus MPI is required to make it work, and both codes have +to be configured to use the same MPI library. + +The toplevel code provided here will split the total number of cpus +into three partitions: the first for running a DFT calculation, the +second for running the "master" classical MD calculation, and the +third for a "slave" classical MD calculation. Each calculation will +have to be run in its own subdirectory with its own specific input +data and will write its output there as well. This and other settings +are provided in the QM/MM input file that is mandatory argument to the +QM/MM executable. The number of MM cpus is provided as the optional +second argument. The MM "slave" partition is always run with only 1 +cpu thus the minimum required number of MM CPU is 2, which is also +the default. Therefore a QM/MM calculation with this code requires at +least 3 processes. + +Thus the overall calling sequence is like this: + +mpirun -np ./pwqmmm.x [<#cpus for MM>] + +A commented example QM/MM input file is given below. + +------------------------------------------------- + +To run a QM/MM calculation, you need to set up 4 inputs, each is +best placed in a separate subdirectory: + +1: the total system as classical MD input. this becomes the MM master +and in addition to the regular MD setup it needs to define a group, +e.g. "wat" for the atoms that are treated as QM atoms and then add +the QM/MM fix like this: + +fix 1 wat qmmm + +2: the QM system as classical MD input +This system must only contain the atom (and bonds, angles, etc) for +the subsystem that is supposed to be treated with the QM code. This +will become the MM slave run and here the QM/MM fix needs to be +applied to all atoms: + +fix 1 all qmmm + +3: the QM system as QM input +This needs to be a cluster calculation for the QM subset, i.e. the +same atoms as in the MM slave configuration. For Quantum ESPRESSO +this is a regular input which in addition contains the line + +tqmmm = .true. + +in the &CONTROL namelist. This will make the include QE code +connect to the LAMMPS code and receive updated positions while +it sends QM forces back to the MM code. + +4: the fourth input is the QM/MM configuration file which tells the +QM/MM wrapper code where to find the other 3 inputs, where to place +the corresponding output of the partitions and how many MD steps are +to run with this setup. + +------------------------------------------------- + # configuration file for QMMM wrapper mode mech # coupling choices: o(ff), m(echanical), e(lectrostatic) From 17998fc55a0df3b5e7830d25fe2890c1da934571 Mon Sep 17 00:00:00 2001 From: sjplimp Date: Mon, 7 Apr 2014 19:45:15 +0000 Subject: [PATCH 04/14] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11725 f3b2605a-c512-4ea7-a41b-209d697bcdaa --- src/USER-OMP/pair_lj_sf_omp.cpp | 5 +- src/USER-OMP/pair_meam_spline_omp.cpp | 10 ++-- src/USER-OMP/pair_tersoff_table_omp.cpp | 78 +++++++++++++++++-------- src/USER-OMP/pair_tersoff_table_omp.h | 9 +++ 4 files changed, 72 insertions(+), 30 deletions(-) diff --git a/src/USER-OMP/pair_lj_sf_omp.cpp b/src/USER-OMP/pair_lj_sf_omp.cpp index d0127cabb1..82595c7578 100644 --- a/src/USER-OMP/pair_lj_sf_omp.cpp +++ b/src/USER-OMP/pair_lj_sf_omp.cpp @@ -119,10 +119,11 @@ void PairLJShiftedForceOMP::eval(int iifrom, int iito, ThrData * const thr) if (rsq < cutsq[itype][jtype]) { r2inv = 1.0/rsq; r6inv = r2inv*r2inv*r2inv; - t = sqrt(r2inv*cutsq[itype][jtype]); + t = sqrt(rsq)/cut[itype][jtype]; + forcelj = r6inv * (lj1[itype][jtype]*r6inv - lj2[itype][jtype]) - t*foffset[itype][jtype]; - forcelj = r6inv * (lj1[itype][jtype]*r6inv - lj2[itype][jtype]); + fpair = factor_lj*forcelj*r2inv; fxtmp += delx*fpair; diff --git a/src/USER-OMP/pair_meam_spline_omp.cpp b/src/USER-OMP/pair_meam_spline_omp.cpp index cf9a6c5bc9..69eeb1e120 100644 --- a/src/USER-OMP/pair_meam_spline_omp.cpp +++ b/src/USER-OMP/pair_meam_spline_omp.cpp @@ -161,10 +161,8 @@ void PairMEAMSplineOMP::eval(int iifrom, int iito, ThrData * const thr) double Uprime_i; double embeddingEnergy = U.eval(rho_value, Uprime_i) - zero_atom_energy; Uprime_thr[i] = Uprime_i; - if (EFLAG) { - if (eflag_global) eng_vdwl += embeddingEnergy; - if (eflag_atom) eatom[i] += embeddingEnergy; - } + if (EFLAG) + e_tally_thr(this,i,i,nlocal,1/*newton_pair*/,embeddingEnergy,0.0,thr); double forces_i[3] = {0.0, 0.0, 0.0}; @@ -183,7 +181,9 @@ void PairMEAMSplineOMP::eval(int iifrom, int iito, ThrData * const thr) for(int kk = 0; kk < jj; kk++, ++bondk) { const double rik = bondk->r; - const double cos_theta = (bondj.del[0]*bondk->del[0] + bondj.del[1]*bondk->del[1] + bondj.del[2]*bondk->del[2]); + const double cos_theta = (bondj.del[0]*bondk->del[0] + + bondj.del[1]*bondk->del[1] + + bondj.del[2]*bondk->del[2]); double g_prime; double g_value = g.eval(cos_theta, g_prime); const double f_rik_prime = bondk->fprime; diff --git a/src/USER-OMP/pair_tersoff_table_omp.cpp b/src/USER-OMP/pair_tersoff_table_omp.cpp index 34d10f3bbf..2dac432374 100644 --- a/src/USER-OMP/pair_tersoff_table_omp.cpp +++ b/src/USER-OMP/pair_tersoff_table_omp.cpp @@ -18,6 +18,7 @@ #include "comm.h" #include "error.h" #include "force.h" +#include "memory.h" #include "neighbor.h" #include "neigh_list.h" @@ -41,8 +42,21 @@ PairTersoffTableOMP::PairTersoffTableOMP(LAMMPS *lmp) : { suffix_flag |= Suffix::OMP; respa_enable = 0; + + thrGtetaFunction = thrGtetaFunctionDerived = NULL; + thrCutoffFunction = thrCutoffFunctionDerived = NULL; } +/* ---------------------------------------------------------------------- */ + +PairTersoffTableOMP::~PairTersoffTableOMP() +{ + if (allocated) { + deallocatePreLoops(); + } +} + + /* ---------------------------------------------------------------------- */ void PairTersoffTableOMP::compute(int eflag, int vflag) @@ -77,14 +91,13 @@ void PairTersoffTableOMP::compute(int eflag, int vflag) template void PairTersoffTableOMP::eval(int iifrom, int iito, ThrData * const thr) { - int i,j,k,ii,inum,jnum; + int i,j,k,ii,jnum; int itype,jtype,ktype,ijparam,ikparam,ijkparam; double xtmp,ytmp,ztmp; double fxtmp,fytmp,fztmp; int *ilist,*jlist,*numneigh,**firstneigh; int interpolIDX; - double r_ik_x, r_ik_y, r_ik_z; double directorCos_ij_x, directorCos_ij_y, directorCos_ij_z, directorCos_ik_x, directorCos_ik_y, directorCos_ik_z; double invR_ij, invR_ik, cosTeta; double repulsivePotential, attractivePotential; @@ -104,7 +117,6 @@ void PairTersoffTableOMP::eval(int iifrom, int iito, ThrData * const thr) const int nlocal = atom->nlocal; const int tid = thr->get_tid(); - inum = list->inum; ilist = list->ilist; numneigh = list->numneigh; firstneigh = list->firstneigh; @@ -160,11 +172,11 @@ void PairTersoffTableOMP::eval(int iifrom, int iito, ThrData * const thr) interpolIDX = (int) interpolTMP; interpolY1 = cutoffFunction[itype][jtype][interpolIDX]; interpolY2 = cutoffFunction[itype][jtype][interpolIDX+1]; - preCutoffFunction[neighbor_j] = interpolY1 + (interpolY2 - interpolY1) * (interpolTMP - interpolIDX); + thrCutoffFunction[tid][neighbor_j] = interpolY1 + (interpolY2 - interpolY1) * (interpolTMP - interpolIDX); // preCutoffFunctionDerived interpolY1 = cutoffFunctionDerived[itype][jtype][interpolIDX]; interpolY2 = cutoffFunctionDerived[itype][jtype][interpolIDX+1]; - preCutoffFunctionDerived[neighbor_j] = interpolY1 + (interpolY2 - interpolY1) * (interpolTMP - interpolIDX); + thrCutoffFunctionDerived[tid][neighbor_j] = interpolY1 + (interpolY2 - interpolY1) * (interpolTMP - interpolIDX); for (int neighbor_k = neighbor_j + 1; neighbor_k < jnum; neighbor_k++) { @@ -205,10 +217,10 @@ void PairTersoffTableOMP::eval(int iifrom, int iito, ThrData * const thr) interpolY2 = gtetaFunctionDerived[itype][interpolIDX+1]; gtetaFunctionDerived_temp = interpolY1 + (interpolY2 - interpolY1) * (interpolTMP - interpolIDX); - preGtetaFunction[neighbor_j][neighbor_k]=params[ijkparam].gamma*gtetaFunction_temp; - preGtetaFunctionDerived[neighbor_j][neighbor_k]=params[ijkparam].gamma*gtetaFunctionDerived_temp; - preGtetaFunction[neighbor_k][neighbor_j]=params[ijkparam].gamma*gtetaFunction_temp; - preGtetaFunctionDerived[neighbor_k][neighbor_j]=params[ijkparam].gamma*gtetaFunctionDerived_temp; + thrGtetaFunction[tid][neighbor_j][neighbor_k]=params[ijkparam].gamma*gtetaFunction_temp; + thrGtetaFunctionDerived[tid][neighbor_j][neighbor_k]=params[ijkparam].gamma*gtetaFunctionDerived_temp; + thrGtetaFunction[tid][neighbor_k][neighbor_j]=params[ijkparam].gamma*gtetaFunction_temp; + thrGtetaFunctionDerived[tid][neighbor_k][neighbor_j]=params[ijkparam].gamma*gtetaFunctionDerived_temp; } // loop on K @@ -261,8 +273,8 @@ void PairTersoffTableOMP::eval(int iifrom, int iito, ThrData * const thr) repulsivePotential = params[ijparam].biga * repulsiveExponential; attractivePotential = -params[ijparam].bigb * attractiveExponential; - cutoffFunctionIJ = preCutoffFunction[neighbor_j]; - cutoffFunctionDerivedIJ = preCutoffFunctionDerived[neighbor_j]; + cutoffFunctionIJ = thrCutoffFunction[tid][neighbor_j]; + cutoffFunctionDerivedIJ = thrCutoffFunctionDerived[tid][neighbor_j]; zeta = 0.0; @@ -287,9 +299,9 @@ void PairTersoffTableOMP::eval(int iifrom, int iito, ThrData * const thr) invR_ik = 1.0 / r_ik; - gtetaFunctionIJK = preGtetaFunction[neighbor_j][neighbor_k]; + gtetaFunctionIJK = thrGtetaFunction[tid][neighbor_j][neighbor_k]; - cutoffFunctionIK = preCutoffFunction[neighbor_k]; + cutoffFunctionIK = thrCutoffFunction[tid][neighbor_k]; zeta += cutoffFunctionIK * gtetaFunctionIJK; @@ -319,9 +331,9 @@ void PairTersoffTableOMP::eval(int iifrom, int iito, ThrData * const thr) directorCos_ik_y = invR_ik * dr_ik[1]; directorCos_ik_z = invR_ik * dr_ik[2]; - gtetaFunctionIJK = preGtetaFunction[neighbor_j][neighbor_k]; + gtetaFunctionIJK = thrGtetaFunction[tid][neighbor_j][neighbor_k]; - cutoffFunctionIK = preCutoffFunction[neighbor_k]; + cutoffFunctionIK = thrCutoffFunction[tid][neighbor_k]; zeta += cutoffFunctionIK * gtetaFunctionIJK; } @@ -389,13 +401,13 @@ void PairTersoffTableOMP::eval(int iifrom, int iito, ThrData * const thr) cosTeta = directorCos_ij_x * directorCos_ik_x + directorCos_ij_y * directorCos_ik_y + directorCos_ij_z * directorCos_ik_z; - gtetaFunctionIJK = preGtetaFunction[neighbor_j][neighbor_k]; + gtetaFunctionIJK = thrGtetaFunction[tid][neighbor_j][neighbor_k]; - gtetaFunctionDerivedIJK = preGtetaFunctionDerived[neighbor_j][neighbor_k]; + gtetaFunctionDerivedIJK = thrGtetaFunctionDerived[tid][neighbor_j][neighbor_k]; - cutoffFunctionIK = preCutoffFunction[neighbor_k]; + cutoffFunctionIK = thrCutoffFunction[tid][neighbor_k]; - cutoffFunctionDerivedIK = preCutoffFunctionDerived[neighbor_k]; + cutoffFunctionDerivedIK = thrCutoffFunctionDerived[tid][neighbor_k]; factor_force3_ij= cutoffFunctionIK * gtetaFunctionDerivedIJK * invR_ij *factor_force_tot; @@ -455,13 +467,13 @@ void PairTersoffTableOMP::eval(int iifrom, int iito, ThrData * const thr) cosTeta = directorCos_ij_x * directorCos_ik_x + directorCos_ij_y * directorCos_ik_y + directorCos_ij_z * directorCos_ik_z; - gtetaFunctionIJK = preGtetaFunction[neighbor_j][neighbor_k]; + gtetaFunctionIJK = thrGtetaFunction[tid][neighbor_j][neighbor_k]; - gtetaFunctionDerivedIJK = preGtetaFunctionDerived[neighbor_j][neighbor_k]; + gtetaFunctionDerivedIJK = thrGtetaFunctionDerived[tid][neighbor_j][neighbor_k]; - cutoffFunctionIK = preCutoffFunction[neighbor_k]; + cutoffFunctionIK = thrCutoffFunction[tid][neighbor_k]; - cutoffFunctionDerivedIK = preCutoffFunctionDerived[neighbor_k]; + cutoffFunctionDerivedIK = thrCutoffFunctionDerived[tid][neighbor_k]; factor_force3_ij= cutoffFunctionIK * gtetaFunctionDerivedIJK * invR_ij *factor_force_tot; @@ -501,6 +513,26 @@ void PairTersoffTableOMP::eval(int iifrom, int iito, ThrData * const thr) } // loop on I } +void PairTersoffTableOMP::deallocatePreLoops(void) +{ + memory->destroy(thrGtetaFunction); + memory->destroy(thrGtetaFunctionDerived); + memory->destroy(thrCutoffFunction); + memory->destroy(thrCutoffFunctionDerived); +} + +void PairTersoffTableOMP::allocatePreLoops(void) +{ + const int nthreads = comm->nthreads; + memory->create(thrGtetaFunction,nthreads,leadingDimensionInteractionList,leadingDimensionInteractionList,"tersofftable:thrGtetaFunction"); + + memory->create(thrGtetaFunctionDerived,nthreads,leadingDimensionInteractionList,leadingDimensionInteractionList,"tersofftable:thrGtetaFunctionDerived"); + + memory->create(thrCutoffFunction,nthreads,leadingDimensionInteractionList,"tersofftable:thrCutoffFunction"); + + memory->create(thrCutoffFunctionDerived,nthreads,leadingDimensionInteractionList,"tersofftable:thrCutoffFunctionDerived"); +} + /* ---------------------------------------------------------------------- */ double PairTersoffTableOMP::memory_usage() diff --git a/src/USER-OMP/pair_tersoff_table_omp.h b/src/USER-OMP/pair_tersoff_table_omp.h index ffde58215d..e4f9f48abd 100644 --- a/src/USER-OMP/pair_tersoff_table_omp.h +++ b/src/USER-OMP/pair_tersoff_table_omp.h @@ -28,10 +28,19 @@ class PairTersoffTableOMP : public PairTersoffTable, public ThrOMP { public: PairTersoffTableOMP(class LAMMPS *); + virtual ~PairTersoffTableOMP(); virtual void compute(int, int); virtual double memory_usage(); + protected: + + double ***thrGtetaFunction, ***thrGtetaFunctionDerived; + double **thrCutoffFunction, **thrCutoffFunctionDerived; + + void allocatePreLoops(void); + void deallocatePreLoops(void); + private: template void eval(int ifrom, int ito, ThrData * const thr); From 944ffff4a9c87e8171dbd82c0aaaef4d6b58859a Mon Sep 17 00:00:00 2001 From: sjplimp Date: Mon, 7 Apr 2014 19:46:18 +0000 Subject: [PATCH 05/14] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11726 f3b2605a-c512-4ea7-a41b-209d697bcdaa --- examples/USER/colvars/peptide.colvars | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/examples/USER/colvars/peptide.colvars b/examples/USER/colvars/peptide.colvars index e34f86a7d2..9cf4400521 100644 --- a/examples/USER/colvars/peptide.colvars +++ b/examples/USER/colvars/peptide.colvars @@ -33,7 +33,7 @@ harmonic { name h_pot colvars one two centers 10.00 10.0 - forceConstant 100.0 100.0 + forceConstant 100.0 } From ea0dc9196302cecbe43ecc7d99936ef9d806a438 Mon Sep 17 00:00:00 2001 From: sjplimp Date: Mon, 7 Apr 2014 19:46:40 +0000 Subject: [PATCH 06/14] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11727 f3b2605a-c512-4ea7-a41b-209d697bcdaa --- examples/USER/colvars/log.peptide-colvars | 547 +++++++++++++++++++++ examples/USER/colvars/log.peptide-colvars2 | 225 +++++++++ examples/USER/colvars/log.peptide-spring | 150 ++++++ examples/USER/colvars/log.peptide-spring2 | 145 ++++++ 4 files changed, 1067 insertions(+) create mode 100644 examples/USER/colvars/log.peptide-colvars create mode 100644 examples/USER/colvars/log.peptide-colvars2 create mode 100644 examples/USER/colvars/log.peptide-spring create mode 100644 examples/USER/colvars/log.peptide-spring2 diff --git a/examples/USER/colvars/log.peptide-colvars b/examples/USER/colvars/log.peptide-colvars new file mode 100644 index 0000000000..6fb85fddc0 --- /dev/null +++ b/examples/USER/colvars/log.peptide-colvars @@ -0,0 +1,547 @@ +LAMMPS (20 Mar 2014-ICMS) +WARNING: OMP_NUM_THREADS environment is not set. (../comm.cpp:100) + using 1 OpenMP thread(s) per MPI task +# Solvated 5-mer peptide + +units real +atom_style full + +pair_style lj/charmm/coul/long 8.0 10.0 10.0 +bond_style harmonic +angle_style charmm +dihedral_style charmm +improper_style harmonic +kspace_style pppm 0.0001 + +read_data data.peptide + orthogonal box = (36.8402 41.0137 29.7681) to (64.2116 68.3851 57.1395) + 1 by 1 by 2 MPI processor grid + reading atoms ... + 2004 atoms + reading velocities ... + 2004 velocities + scanning bonds ... + 3 = max bonds/atom + scanning angles ... + 6 = max angles/atom + scanning dihedrals ... + 14 = max dihedrals/atom + scanning impropers ... + 1 = max impropers/atom + reading bonds ... + 1365 bonds + reading angles ... + 786 angles + reading dihedrals ... + 207 dihedrals + reading impropers ... + 12 impropers + 4 = max # of 1-2 neighbors + 7 = max # of 1-3 neighbors + 14 = max # of 1-4 neighbors + 18 = max # of special neighbors + +neighbor 2.0 bin +neigh_modify delay 5 + +timestep 2.0 + +group peptide type <= 12 +84 atoms in group peptide +group one id 2 4 5 6 +4 atoms in group one +group two id 80 82 83 84 +4 atoms in group two +group ref id 37 +1 atoms in group ref +group colvar union one two ref +9 atoms in group colvar + +fix 1 all nvt temp 275.0 275.0 100.0 tchain 1 + +shell "rm -f out*.colvars.*" +fix 2 all colvars peptide.colvars +fix 2a ref setforce 0.0 0.0 0.0 + +fix 4 all shake 0.0001 10 100 b 4 6 8 10 12 14 18 a 31 + 19 = # of size 2 clusters + 6 = # of size 3 clusters + 3 = # of size 4 clusters + 640 = # of frozen angles + +#dump 1 colvar custom 1 dump.colvar.lammpstrj id xu yu zu fx fy fz +#dump_modify 1 sort id + +thermo_style custom step temp etotal pe ke epair ebond f_2 +thermo 10 + + +run 100 +PPPM initialization ... + G vector (1/distance) = 0.268725 + grid = 15 15 15 + stencil order = 5 + estimated absolute RMS force accuracy = 0.0228209 + estimated relative force accuracy = 6.87243e-05 + using double precision FFTs + 3d grid and FFT values/proc = 6776 1800 +colvars: Creating proxy instance +colvars: ---------------------------------------------------------------------- +colvars: Initializing the collective variables module, version 2013-10-22. +colvars: # indexFile = "" [default] +colvars: # analysis = off [default] +colvars: # colvarsTrajFrequency = 1 +colvars: # colvarsRestartFrequency = 1000 +colvars: # colvarsTrajAppend = off [default] +colvars: The restart output state file will be "rest.colvars.state". +colvars: The final output state file will be "out.colvars.state". +colvars: Writing to colvar trajectory file "out.colvars.traj". +colvars: ---------------------------------------------------------------------- +colvars: Initializing a new collective variable. +colvars: # name = one +colvars: Initializing a new "distance" component. +colvars: # componentCoeff = 1 [default] +colvars: # componentExp = 1 [default] +colvars: # period = 0 [default] +colvars: # wrapAround = 0 [default] +colvars: # forceNoPBC = off [default] +colvars: # oneSiteSystemForce = off [default] +colvars: Initializing atom group "group1". +colvars: # indexGroup = "" [default] +colvars: # psfSegID = [default] +colvars: # atomsFile = "" [default] +colvars: # dummyAtom = ( 0 , 0 , 0 ) [default] +colvars: # enableForces = on [default] +colvars: # disableForces = off [default] +colvars: # centerReference = off [default] +colvars: # rotateReference = off [default] +colvars: # enableFitGradients = on [default] +colvars: Atom group "group1" defined, 4 atoms initialized: total mass = 0. +colvars: Initializing atom group "group2". +colvars: # indexGroup = "" [default] +colvars: # psfSegID = [default] +colvars: # atomsFile = "" [default] +colvars: # dummyAtom = ( 0 , 0 , 0 ) [default] +colvars: # enableForces = on [default] +colvars: # disableForces = off [default] +colvars: # centerReference = off [default] +colvars: # rotateReference = off [default] +colvars: # enableFitGradients = on [default] +colvars: Atom group "group2" defined, 1 atoms initialized: total mass = 0. +colvars: All components initialized. +colvars: # width = 1 [default] +colvars: # lowerBoundary = 0 [default] +colvars: # lowerWallConstant = 0 [default] +colvars: # upperBoundary = 0 [default] +colvars: # upperWallConstant = 0 [default] +colvars: # expandBoundaries = off [default] +colvars: # extendedLagrangian = off [default] +colvars: # outputValue = on [default] +colvars: # outputVelocity = off [default] +colvars: # outputSystemForce = off [default] +colvars: # outputAppliedForce = off [default] +colvars: ---------------------------------------------------------------------- +colvars: Initializing a new collective variable. +colvars: # name = two +colvars: Initializing a new "distance" component. +colvars: # componentCoeff = 1 [default] +colvars: # componentExp = 1 [default] +colvars: # period = 0 [default] +colvars: # wrapAround = 0 [default] +colvars: # forceNoPBC = off [default] +colvars: # oneSiteSystemForce = off [default] +colvars: Initializing atom group "group1". +colvars: # indexGroup = "" [default] +colvars: # psfSegID = [default] +colvars: # atomsFile = "" [default] +colvars: # dummyAtom = ( 0 , 0 , 0 ) [default] +colvars: # enableForces = on [default] +colvars: # disableForces = off [default] +colvars: # centerReference = off [default] +colvars: # rotateReference = off [default] +colvars: # enableFitGradients = on [default] +colvars: Atom group "group1" defined, 4 atoms initialized: total mass = 0. +colvars: Initializing atom group "group2". +colvars: # indexGroup = "" [default] +colvars: # psfSegID = [default] +colvars: # atomsFile = "" [default] +colvars: # dummyAtom = ( 0 , 0 , 0 ) [default] +colvars: # enableForces = on [default] +colvars: # disableForces = off [default] +colvars: # centerReference = off [default] +colvars: # rotateReference = off [default] +colvars: # enableFitGradients = on [default] +colvars: Atom group "group2" defined, 1 atoms initialized: total mass = 0. +colvars: All components initialized. +colvars: # width = 1 [default] +colvars: # lowerBoundary = 0 [default] +colvars: # lowerWallConstant = 0 [default] +colvars: # upperBoundary = 0 [default] +colvars: # upperWallConstant = 0 [default] +colvars: # expandBoundaries = off [default] +colvars: # extendedLagrangian = off [default] +colvars: # outputValue = on [default] +colvars: # outputVelocity = off [default] +colvars: # outputSystemForce = off [default] +colvars: # outputAppliedForce = off [default] +colvars: ---------------------------------------------------------------------- +colvars: Collective variables initialized, 2 in total. +colvars: ---------------------------------------------------------------------- +colvars: Initializing a new "harmonic" instance. +colvars: # name = h_pot +colvars: # colvars = { one, two } +colvars: # outputEnergy = off [default] +colvars: # forceConstant = 100 +colvars: # centers = { 10, 10 } +colvars: # targetCenters = { 10, 10 } [default] +colvars: # targetForceConstant = 0 [default] +colvars: # outputCenters = off [default] +colvars: # outputAccumulatedWork = off [default] +colvars: ---------------------------------------------------------------------- +colvars: Collective variables biases initialized, 1 in total. +colvars: ---------------------------------------------------------------------- +colvars: Collective variables module initialized. +colvars: ---------------------------------------------------------------------- +colvars: Re-initialized atom group one:0/0. 4 atoms: total mass = 15.035. +colvars: Re-initialized atom group one:0/1. 1 atoms: total mass = 12.011. +colvars: Re-initialized atom group two:0/0. 4 atoms: total mass = 15.035. +colvars: Re-initialized atom group two:0/1. 1 atoms: total mass = 12.011. +SHAKE stats (type/ave/delta) on step 0 + 4 1.111 1.44264e-05 + 6 0.996998 7.26967e-06 + 8 1.08 1.32536e-05 + 10 1.111 1.22749e-05 + 12 1.08 1.11767e-05 + 14 0.96 0 + 18 0.957206 4.37979e-05 + 31 104.519 0.00396029 +Memory usage per processor = 10.4104 Mbytes +Step Temp TotEng PotEng KinEng E_pair E_bond 2 + 0 282.10052 -5237.458 -6372.3766 1134.9186 -6442.768 16.557152 292.14604 + 10 305.06198 -5058.89 -6286.1848 1227.2948 -6413.0968 58.849896 103.38344 + 20 311.00591 -4999.0544 -6250.2623 1251.2079 -6417.0983 47.695275 36.699706 + 30 314.22398 -4993.6951 -6257.8496 1264.1545 -6421.9641 35.344161 10.563914 + 40 297.87525 -5020.8339 -6219.2158 1198.3819 -6389.8501 27.7232 3.8354396 + 50 304.02085 -5056.2539 -6279.3602 1223.1063 -6456.818 55.459511 0.20679816 + 60 285.92595 -5104.0436 -6254.3523 1150.3087 -6435.5793 32.767289 0.69356527 + 70 277.83498 -5163.9751 -6281.733 1117.7579 -6447.7013 39.62715 11.433633 + 80 267.51476 -5206.4041 -6282.6428 1076.2386 -6456.6352 31.611841 6.3553235 + 90 278.15512 -5245.383 -6364.4288 1119.0458 -6499.8036 28.849902 0.36938817 +SHAKE stats (type/ave/delta) on step 100 + 4 1.11098 8.97185e-05 + 6 0.996996 1.00569e-05 + 8 1.08 6.02346e-06 + 10 1.111 1.84257e-05 + 12 1.08 7.27136e-06 + 14 0.959996 0 + 18 0.957198 3.36078e-05 + 31 104.52 0.00306008 + 100 260.10505 -5292.689 -6339.1177 1046.4286 -6471.6693 25.361881 0.21986866 + +Loop time of 1.04673 on 2 procs for 100 steps with 2004 atoms +99.3% CPU use with 2 MPI tasks x 1 OpenMP threads +Performance: 16.509 ns/day 1.454 hours/ns 95.536 timesteps/s + +MPI task timings breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.76537 | 0.76832 | 0.77127 | 0.3 | 73.40 +Bond | 0.0024452 | 0.0025067 | 0.0025682 | 0.1 | 0.24 +Kspace | 0.088877 | 0.092861 | 0.096845 | 1.3 | 8.87 +Neigh | 0.13657 | 0.13657 | 0.13658 | 0.0 | 13.05 +Comm | 0.0172 | 0.018169 | 0.019137 | 0.7 | 1.74 +Output | 0.0002296 | 0.00031686 | 0.00040412 | 0.5 | 0.03 +Modify | 0.025518 | 0.025554 | 0.025591 | 0.0 | 2.44 +Other | | 0.002431 | | | 0.23 + +Nlocal: 1002 ave 1013 max 991 min +Histogram: 1 0 0 0 0 0 0 0 0 1 +Nghost: 8629.5 ave 8641 max 8618 min +Histogram: 1 0 0 0 0 0 0 0 0 1 +Neighs: 354118 ave 356534 max 351703 min +Histogram: 1 0 0 0 0 0 0 0 0 1 + +Total # of neighbors = 708237 +Ave neighs/atom = 353.412 +Ave special neighs/atom = 2.34032 +Neighbor list builds = 12 +Dangerous builds = 2 + +run 100 +PPPM initialization ... + G vector (1/distance) = 0.268725 + grid = 15 15 15 + stencil order = 5 + estimated absolute RMS force accuracy = 0.0228209 + estimated relative force accuracy = 6.87243e-05 + using double precision FFTs + 3d grid and FFT values/proc = 6776 1800 +colvars: Re-initialized atom group one:0/0. 4 atoms: total mass = 15.035. +colvars: Re-initialized atom group one:0/1. 1 atoms: total mass = 12.011. +colvars: Re-initialized atom group two:0/0. 4 atoms: total mass = 15.035. +colvars: Re-initialized atom group two:0/1. 1 atoms: total mass = 12.011. +SHAKE stats (type/ave/delta) on step 100 + 4 1.11098 8.97185e-05 + 6 0.996996 1.00569e-05 + 8 1.08 6.02346e-06 + 10 1.111 1.84257e-05 + 12 1.08 7.27136e-06 + 14 0.959996 0 + 18 0.957198 3.36078e-05 + 31 104.52 0.00306008 +Memory usage per processor = 10.4104 Mbytes +Step Temp TotEng PotEng KinEng E_pair E_bond 2 + 100 260.10505 -5292.689 -6339.1177 1046.4286 -6471.6693 25.361881 0.21986866 + 110 266.26279 -5341.2085 -6412.4103 1071.2018 -6552.7566 33.572973 1.9229795 + 120 262.66439 -5386.2495 -6442.9746 1056.7251 -6587.5499 29.859549 2.712489 + 130 252.83437 -5422.5446 -6439.7226 1017.1779 -6580.4751 25.979056 1.2031649 + 140 253.85101 -5452.1904 -6473.4584 1021.268 -6609.4883 26.071526 0.30586448 + 150 261.31821 -5490.4808 -6541.7901 1051.3093 -6646.615 16.258546 6.904992 + 160 255.73714 -5521.6048 -6550.4609 1028.8561 -6658.1531 19.717543 12.339834 + 170 253.42881 -5540.0985 -6559.668 1019.5695 -6656.6862 23.293616 10.289885 + 180 248.51049 -5550.3254 -6550.1079 999.78252 -6661.4178 26.200082 3.4339077 + 190 250.80375 -5555.2616 -6564.2702 1009.0086 -6666.1496 25.536628 3.3495235 +SHAKE stats (type/ave/delta) on step 200 + 4 1.111 1.81287e-06 + 6 0.997 7.79626e-07 + 8 1.08 1.08933e-06 + 10 1.111 2.96498e-07 + 12 1.08 4.69169e-07 + 14 0.960001 0 + 18 0.957201 3.76617e-06 + 31 104.52 0.000411076 + 200 251.50646 -5557.4204 -6569.256 1011.8356 -6674.0889 24.805155 7.13891 + +Loop time of 1.00434 on 2 procs for 100 steps with 2004 atoms +99.1% CPU use with 2 MPI tasks x 1 OpenMP threads +Performance: 17.205 ns/day 1.395 hours/ns 99.568 timesteps/s + +MPI task timings breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.78001 | 0.78091 | 0.78181 | 0.1 | 77.75 +Bond | 0.0025158 | 0.0025688 | 0.0026219 | 0.1 | 0.26 +Kspace | 0.093375 | 0.094821 | 0.096266 | 0.5 | 9.44 +Neigh | 0.080238 | 0.08025 | 0.080261 | 0.0 | 7.99 +Comm | 0.01671 | 0.017204 | 0.017699 | 0.4 | 1.71 +Output | 0.0002296 | 0.00031531 | 0.00040102 | 0.5 | 0.03 +Modify | 0.025788 | 0.025804 | 0.02582 | 0.0 | 2.57 +Other | | 0.002469 | | | 0.25 + +Nlocal: 1002 ave 1014 max 990 min +Histogram: 1 0 0 0 0 0 0 0 0 1 +Nghost: 8654 ave 8667 max 8641 min +Histogram: 1 0 0 0 0 0 0 0 0 1 +Neighs: 354044 ave 355332 max 352756 min +Histogram: 1 0 0 0 0 0 0 0 0 1 + +Total # of neighbors = 708088 +Ave neighs/atom = 353.337 +Ave special neighs/atom = 2.34032 +Neighbor list builds = 7 +Dangerous builds = 0 + +fix 2 all colvars peptide.colvars input out.colvars.state output out2 +colvars: Saving collective variables state to "out.colvars.state". + +run 100 +PPPM initialization ... + G vector (1/distance) = 0.268725 + grid = 15 15 15 + stencil order = 5 + estimated absolute RMS force accuracy = 0.0228209 + estimated relative force accuracy = 6.87243e-05 + using double precision FFTs + 3d grid and FFT values/proc = 6776 1800 +colvars: Creating proxy instance +colvars: ---------------------------------------------------------------------- +colvars: Initializing the collective variables module, version 2013-10-22. +colvars: # indexFile = "" [default] +colvars: # analysis = off [default] +colvars: # colvarsTrajFrequency = 1 +colvars: # colvarsRestartFrequency = 1000 +colvars: # colvarsTrajAppend = off [default] +colvars: The restart output state file will be "rest.colvars.state". +colvars: The final output state file will be "out2.colvars.state". +colvars: Writing to colvar trajectory file "out2.colvars.traj". +colvars: ---------------------------------------------------------------------- +colvars: Initializing a new collective variable. +colvars: # name = one +colvars: Initializing a new "distance" component. +colvars: # componentCoeff = 1 [default] +colvars: # componentExp = 1 [default] +colvars: # period = 0 [default] +colvars: # wrapAround = 0 [default] +colvars: # forceNoPBC = off [default] +colvars: # oneSiteSystemForce = off [default] +colvars: Initializing atom group "group1". +colvars: # indexGroup = "" [default] +colvars: # psfSegID = [default] +colvars: # atomsFile = "" [default] +colvars: # dummyAtom = ( 0 , 0 , 0 ) [default] +colvars: # enableForces = on [default] +colvars: # disableForces = off [default] +colvars: # centerReference = off [default] +colvars: # rotateReference = off [default] +colvars: # enableFitGradients = on [default] +colvars: Atom group "group1" defined, 4 atoms initialized: total mass = 0. +colvars: Initializing atom group "group2". +colvars: # indexGroup = "" [default] +colvars: # psfSegID = [default] +colvars: # atomsFile = "" [default] +colvars: # dummyAtom = ( 0 , 0 , 0 ) [default] +colvars: # enableForces = on [default] +colvars: # disableForces = off [default] +colvars: # centerReference = off [default] +colvars: # rotateReference = off [default] +colvars: # enableFitGradients = on [default] +colvars: Atom group "group2" defined, 1 atoms initialized: total mass = 0. +colvars: All components initialized. +colvars: # width = 1 [default] +colvars: # lowerBoundary = 0 [default] +colvars: # lowerWallConstant = 0 [default] +colvars: # upperBoundary = 0 [default] +colvars: # upperWallConstant = 0 [default] +colvars: # expandBoundaries = off [default] +colvars: # extendedLagrangian = off [default] +colvars: # outputValue = on [default] +colvars: # outputVelocity = off [default] +colvars: # outputSystemForce = off [default] +colvars: # outputAppliedForce = off [default] +colvars: ---------------------------------------------------------------------- +colvars: Initializing a new collective variable. +colvars: # name = two +colvars: Initializing a new "distance" component. +colvars: # componentCoeff = 1 [default] +colvars: # componentExp = 1 [default] +colvars: # period = 0 [default] +colvars: # wrapAround = 0 [default] +colvars: # forceNoPBC = off [default] +colvars: # oneSiteSystemForce = off [default] +colvars: Initializing atom group "group1". +colvars: # indexGroup = "" [default] +colvars: # psfSegID = [default] +colvars: # atomsFile = "" [default] +colvars: # dummyAtom = ( 0 , 0 , 0 ) [default] +colvars: # enableForces = on [default] +colvars: # disableForces = off [default] +colvars: # centerReference = off [default] +colvars: # rotateReference = off [default] +colvars: # enableFitGradients = on [default] +colvars: Atom group "group1" defined, 4 atoms initialized: total mass = 0. +colvars: Initializing atom group "group2". +colvars: # indexGroup = "" [default] +colvars: # psfSegID = [default] +colvars: # atomsFile = "" [default] +colvars: # dummyAtom = ( 0 , 0 , 0 ) [default] +colvars: # enableForces = on [default] +colvars: # disableForces = off [default] +colvars: # centerReference = off [default] +colvars: # rotateReference = off [default] +colvars: # enableFitGradients = on [default] +colvars: Atom group "group2" defined, 1 atoms initialized: total mass = 0. +colvars: All components initialized. +colvars: # width = 1 [default] +colvars: # lowerBoundary = 0 [default] +colvars: # lowerWallConstant = 0 [default] +colvars: # upperBoundary = 0 [default] +colvars: # upperWallConstant = 0 [default] +colvars: # expandBoundaries = off [default] +colvars: # extendedLagrangian = off [default] +colvars: # outputValue = on [default] +colvars: # outputVelocity = off [default] +colvars: # outputSystemForce = off [default] +colvars: # outputAppliedForce = off [default] +colvars: ---------------------------------------------------------------------- +colvars: Collective variables initialized, 2 in total. +colvars: ---------------------------------------------------------------------- +colvars: Initializing a new "harmonic" instance. +colvars: # name = h_pot +colvars: # colvars = { one, two } +colvars: # outputEnergy = off [default] +colvars: # forceConstant = 100 +colvars: # centers = { 10, 10 } +colvars: # targetCenters = { 10, 10 } [default] +colvars: # targetForceConstant = 0 [default] +colvars: # outputCenters = off [default] +colvars: # outputAccumulatedWork = off [default] +colvars: ---------------------------------------------------------------------- +colvars: Collective variables biases initialized, 1 in total. +colvars: ---------------------------------------------------------------------- +colvars: Restarting from file "out.colvars.state". +colvars: Restarting collective variable "one" from value: 10.0128 +colvars: Restarting collective variable "two" from value: 9.62236 +colvars: Restarting harmonic bias "h_pot". +colvars: ---------------------------------------------------------------------- +colvars: Collective variables module initialized. +colvars: ---------------------------------------------------------------------- +colvars: Initializing step number as firstTimestep. +colvars: Re-initialized atom group one:0/0. 4 atoms: total mass = 15.035. +colvars: Re-initialized atom group one:0/1. 1 atoms: total mass = 12.011. +colvars: Re-initialized atom group two:0/0. 4 atoms: total mass = 15.035. +colvars: Re-initialized atom group two:0/1. 1 atoms: total mass = 12.011. +SHAKE stats (type/ave/delta) on step 200 + 4 1.111 1.81287e-06 + 6 0.997 7.79626e-07 + 8 1.08 1.08933e-06 + 10 1.111 2.96498e-07 + 12 1.08 4.69169e-07 + 14 0.960001 0 + 18 0.957201 3.76617e-06 + 31 104.52 0.000411076 +Memory usage per processor = 10.4104 Mbytes +Step Temp TotEng PotEng KinEng E_pair E_bond 2 + 200 251.50646 -5557.4204 -6569.256 1011.8356 -6674.0889 24.805155 7.13891 + 210 253.15173 -5538.5647 -6557.0194 1018.4547 -6672.044 37.671405 0.61299805 + 220 245.19832 -5522.5253 -6508.9826 986.45735 -6628.2043 36.656213 0.04862311 + 230 258.65093 -5495.7204 -6536.2989 1040.5785 -6658.0891 34.855426 0.22044707 + 240 260.80348 -5469.8527 -6519.0912 1049.2385 -6624.1806 31.576284 3.7570152 + 250 269.06517 -5438.3941 -6520.8701 1082.4761 -6616.3835 25.443998 8.6642401 + 260 266.10873 -5397.3229 -6467.905 1070.582 -6580.6583 26.873845 8.3331291 + 270 272.81399 -5350.8435 -6448.4015 1097.5579 -6563.7941 23.11303 10.972811 + 280 279.52614 -5307.9857 -6432.5473 1124.5616 -6557.7474 33.640052 8.5474491 + 290 286.8015 -5260.87 -6414.7011 1153.8311 -6515.4961 28.571844 5.9093384 +SHAKE stats (type/ave/delta) on step 300 + 4 1.111 1.79747e-05 + 6 0.997005 1.02624e-05 + 8 1.08 1.84986e-05 + 10 1.111 9.9852e-06 + 12 1.08 8.8315e-06 + 14 0.960008 0 + 18 0.957203 1.84856e-05 + 31 104.52 0.00169095 + 300 291.51723 -5216.3366 -6389.1396 1172.803 -6503.1168 27.877108 2.2481775 + +Loop time of 1.0092 on 2 procs for 100 steps with 2004 atoms +99.1% CPU use with 2 MPI tasks x 1 OpenMP threads +Performance: 17.123 ns/day 1.402 hours/ns 99.089 timesteps/s + +MPI task timings breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.77015 | 0.77511 | 0.78007 | 0.6 | 76.80 +Bond | 0.0022984 | 0.0024998 | 0.0027013 | 0.4 | 0.25 +Kspace | 0.088884 | 0.093076 | 0.097267 | 1.4 | 9.22 +Neigh | 0.092871 | 0.092888 | 0.092905 | 0.0 | 9.20 +Comm | 0.016476 | 0.017 | 0.017524 | 0.4 | 1.68 +Output | 0.00022602 | 0.00031459 | 0.00040317 | 0.5 | 0.03 +Modify | 0.025814 | 0.025818 | 0.025823 | 0.0 | 2.56 +Other | | 0.002488 | | | 0.25 + +Nlocal: 1002 ave 1024 max 980 min +Histogram: 1 0 0 0 0 0 0 0 0 1 +Nghost: 8717.5 ave 8755 max 8680 min +Histogram: 1 0 0 0 0 0 0 0 0 1 +Neighs: 354073 ave 358151 max 349995 min +Histogram: 1 0 0 0 0 0 0 0 0 1 + +Total # of neighbors = 708146 +Ave neighs/atom = 353.366 +Ave special neighs/atom = 2.34032 +Neighbor list builds = 8 +Dangerous builds = 0 + +colvars: Saving collective variables state to "out2.colvars.state". + +Please see the log.cite file for references relevant to this simulation + diff --git a/examples/USER/colvars/log.peptide-colvars2 b/examples/USER/colvars/log.peptide-colvars2 new file mode 100644 index 0000000000..9966f34a3a --- /dev/null +++ b/examples/USER/colvars/log.peptide-colvars2 @@ -0,0 +1,225 @@ +LAMMPS (20 Mar 2014-ICMS) +WARNING: OMP_NUM_THREADS environment is not set. (../comm.cpp:100) + using 1 OpenMP thread(s) per MPI task +# Solvated 5-mer peptide + +units real +atom_style full + +pair_style lj/charmm/coul/long 8.0 10.0 10.0 +bond_style harmonic +angle_style charmm +dihedral_style charmm +improper_style harmonic +kspace_style pppm 0.0001 + +read_data data.peptide + orthogonal box = (36.8402 41.0137 29.7681) to (64.2116 68.3851 57.1395) + 1 by 1 by 2 MPI processor grid + reading atoms ... + 2004 atoms + reading velocities ... + 2004 velocities + scanning bonds ... + 3 = max bonds/atom + scanning angles ... + 6 = max angles/atom + scanning dihedrals ... + 14 = max dihedrals/atom + scanning impropers ... + 1 = max impropers/atom + reading bonds ... + 1365 bonds + reading angles ... + 786 angles + reading dihedrals ... + 207 dihedrals + reading impropers ... + 12 impropers + 4 = max # of 1-2 neighbors + 7 = max # of 1-3 neighbors + 14 = max # of 1-4 neighbors + 18 = max # of special neighbors + +neighbor 2.0 bin +neigh_modify delay 5 + +timestep 2.0 + +group peptide type <= 12 +84 atoms in group peptide +group one id 2 4 5 6 +4 atoms in group one +group two id 80 82 83 84 +4 atoms in group two +group ref id 37 +1 atoms in group ref +group colvar union one two ref +9 atoms in group colvar + +fix 1 all nvt temp 275.0 275.0 100.0 tchain 1 + +shell "rm -f peptide2.colvars.*" +fix 2 all colvars peptide.colvars2 output peptide2 + +fix 4 all shake 0.0001 10 100 b 4 6 8 10 12 14 18 a 31 + 19 = # of size 2 clusters + 6 = # of size 3 clusters + 3 = # of size 4 clusters + 640 = # of frozen angles + +#dump 1 colvar custom 1 dump.colvar2.lammpstrj id xu yu zu fx fy fz +#dump_modify 1 sort id + +thermo_style custom step temp etotal pe ke epair ebond f_2 +thermo 10 + + +run 100 +PPPM initialization ... + G vector (1/distance) = 0.268725 + grid = 15 15 15 + stencil order = 5 + estimated absolute RMS force accuracy = 0.0228209 + estimated relative force accuracy = 6.87243e-05 + using double precision FFTs + 3d grid and FFT values/proc = 6776 1800 +colvars: Creating proxy instance +colvars: ---------------------------------------------------------------------- +colvars: Initializing the collective variables module, version 2013-10-22. +colvars: # indexFile = "" [default] +colvars: # analysis = off [default] +colvars: # colvarsTrajFrequency = 1 +colvars: # colvarsRestartFrequency = 1000 +colvars: # colvarsTrajAppend = off [default] +colvars: The restart output state file will be "rest.colvars.state". +colvars: The final output state file will be "peptide2.colvars.state". +colvars: Writing to colvar trajectory file "peptide2.colvars.traj". +colvars: ---------------------------------------------------------------------- +colvars: Initializing a new collective variable. +colvars: # name = one +colvars: Initializing a new "distance" component. +colvars: # componentCoeff = 1 [default] +colvars: # componentExp = 1 [default] +colvars: # period = 0 [default] +colvars: # wrapAround = 0 [default] +colvars: # forceNoPBC = off [default] +colvars: # oneSiteSystemForce = off [default] +colvars: Initializing atom group "group1". +colvars: # indexGroup = "" [default] +colvars: # psfSegID = [default] +colvars: # atomsFile = "" [default] +colvars: # dummyAtom = ( 0 , 0 , 0 ) [default] +colvars: # enableForces = on [default] +colvars: # disableForces = off [default] +colvars: # centerReference = off [default] +colvars: # rotateReference = off [default] +colvars: # enableFitGradients = on [default] +colvars: Atom group "group1" defined, 4 atoms initialized: total mass = 0. +colvars: Initializing atom group "group2". +colvars: # indexGroup = "" [default] +colvars: # psfSegID = [default] +colvars: # atomsFile = "" [default] +colvars: # dummyAtom = ( 0 , 0 , 0 ) [default] +colvars: # enableForces = on [default] +colvars: # disableForces = off [default] +colvars: # centerReference = off [default] +colvars: # rotateReference = off [default] +colvars: # enableFitGradients = on [default] +colvars: Atom group "group2" defined, 4 atoms initialized: total mass = 0. +colvars: All components initialized. +colvars: # width = 1 [default] +colvars: # lowerBoundary = 0 [default] +colvars: # lowerWallConstant = 0 [default] +colvars: # upperBoundary = 0 [default] +colvars: # upperWallConstant = 0 [default] +colvars: # expandBoundaries = off [default] +colvars: # extendedLagrangian = off [default] +colvars: # outputValue = on [default] +colvars: # outputVelocity = off [default] +colvars: # outputSystemForce = off [default] +colvars: # outputAppliedForce = off [default] +colvars: ---------------------------------------------------------------------- +colvars: Collective variables initialized, 1 in total. +colvars: ---------------------------------------------------------------------- +colvars: Initializing a new "harmonic" instance. +colvars: # name = h_pot +colvars: # colvars = { one } +colvars: # outputEnergy = off [default] +colvars: # forceConstant = 100 +colvars: # centers = { 10 } +colvars: # targetCenters = { 10 } [default] +colvars: # targetForceConstant = 0 [default] +colvars: # outputCenters = off [default] +colvars: # outputAccumulatedWork = off [default] +colvars: ---------------------------------------------------------------------- +colvars: Collective variables biases initialized, 1 in total. +colvars: ---------------------------------------------------------------------- +colvars: Collective variables module initialized. +colvars: ---------------------------------------------------------------------- +colvars: Re-initialized atom group one:0/0. 4 atoms: total mass = 15.035. +colvars: Re-initialized atom group one:0/1. 4 atoms: total mass = 15.035. +SHAKE stats (type/ave/delta) on step 0 + 4 1.111 1.44264e-05 + 6 0.996998 7.26967e-06 + 8 1.08 1.32536e-05 + 10 1.111 1.22749e-05 + 12 1.08 1.11767e-05 + 14 0.96 0 + 18 0.957206 4.37979e-05 + 31 104.519 0.00396029 +Memory usage per processor = 10.4103 Mbytes +Step Temp TotEng PotEng KinEng E_pair E_bond 2 + 0 282.10052 -5237.458 -6372.3766 1134.9186 -6442.768 16.557152 273.74323 + 10 333.47973 -4982.3893 -6324.0116 1341.6223 -6400.417 21.367753 12.393269 + 20 309.56974 -4999.4934 -6244.9234 1245.43 -6401.6969 43.595447 13.004393 + 30 316.97689 -5025.5598 -6300.7895 1275.2297 -6422.5335 27.323113 6.7588862 + 40 297.55811 -5088.2155 -6285.3215 1197.106 -6395.3714 13.676871 25.625154 + 50 296.80002 -5117.2927 -6311.3488 1194.0561 -6451.8274 30.631277 5.3320302 + 60 281.72798 -5188.494 -6321.9138 1133.4198 -6427.8833 26.28765 20.573958 + 70 277.26045 -5224.8416 -6340.2881 1115.4465 -6447.8495 27.742889 0.69414895 + 80 268.01458 -5281.8501 -6360.0996 1078.2495 -6496.6062 20.300729 5.260642 + 90 270.43384 -5334.0847 -6422.0671 1087.9824 -6563.2486 39.845992 1.183249 +SHAKE stats (type/ave/delta) on step 100 + 4 1.11096 0.000191466 + 6 0.996989 3.5552e-05 + 8 1.08 9.10001e-06 + 10 1.111 1.58547e-05 + 12 1.08 5.80613e-06 + 14 0.959997 0 + 18 0.957198 2.92454e-05 + 31 104.52 0.00239929 + 100 260.35617 -5387.2298 -6434.6687 1047.4389 -6534.1957 20.246734 0.075048991 + +Loop time of 1.07439 on 2 procs for 100 steps with 2004 atoms +98.2% CPU use with 2 MPI tasks x 1 OpenMP threads +Performance: 16.084 ns/day 1.492 hours/ns 93.076 timesteps/s + +MPI task timings breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.77154 | 0.77308 | 0.77462 | 0.2 | 71.96 +Bond | 0.0023637 | 0.0025266 | 0.0026896 | 0.3 | 0.24 +Kspace | 0.095779 | 0.097411 | 0.099043 | 0.5 | 9.07 +Neigh | 0.15521 | 0.15521 | 0.15522 | 0.0 | 14.45 +Comm | 0.018134 | 0.018364 | 0.018594 | 0.2 | 1.71 +Output | 0.00024295 | 0.00032854 | 0.00041413 | 0.5 | 0.03 +Modify | 0.024936 | 0.024973 | 0.02501 | 0.0 | 2.32 +Other | | 0.002498 | | | 0.23 + +Nlocal: 1002 ave 1010 max 994 min +Histogram: 1 0 0 0 0 0 0 0 0 1 +Nghost: 8645 ave 8652 max 8638 min +Histogram: 1 0 0 0 0 0 0 0 0 1 +Neighs: 354116 ave 356373 max 351860 min +Histogram: 1 0 0 0 0 0 0 0 0 1 + +Total # of neighbors = 708233 +Ave neighs/atom = 353.41 +Ave special neighs/atom = 2.34032 +Neighbor list builds = 13 +Dangerous builds = 1 +colvars: Saving collective variables state to "peptide2.colvars.state". + +Please see the log.cite file for references relevant to this simulation + diff --git a/examples/USER/colvars/log.peptide-spring b/examples/USER/colvars/log.peptide-spring new file mode 100644 index 0000000000..f88eb4a6ba --- /dev/null +++ b/examples/USER/colvars/log.peptide-spring @@ -0,0 +1,150 @@ +LAMMPS (20 Mar 2014-ICMS) +WARNING: OMP_NUM_THREADS environment is not set. (../comm.cpp:100) + using 1 OpenMP thread(s) per MPI task +# Solvated 5-mer peptide + +units real +atom_style full + +pair_style lj/charmm/coul/long 8.0 10.0 10.0 +bond_style harmonic +angle_style charmm +dihedral_style charmm +improper_style harmonic +kspace_style pppm 0.0001 + +read_data data.peptide + orthogonal box = (36.8402 41.0137 29.7681) to (64.2116 68.3851 57.1395) + 1 by 1 by 2 MPI processor grid + reading atoms ... + 2004 atoms + reading velocities ... + 2004 velocities + scanning bonds ... + 3 = max bonds/atom + scanning angles ... + 6 = max angles/atom + scanning dihedrals ... + 14 = max dihedrals/atom + scanning impropers ... + 1 = max impropers/atom + reading bonds ... + 1365 bonds + reading angles ... + 786 angles + reading dihedrals ... + 207 dihedrals + reading impropers ... + 12 impropers + 4 = max # of 1-2 neighbors + 7 = max # of 1-3 neighbors + 14 = max # of 1-4 neighbors + 18 = max # of special neighbors + +neighbor 2.0 bin +neigh_modify delay 5 + +timestep 2.0 + +group peptide type <= 12 +84 atoms in group peptide +group one id 2 4 5 6 +4 atoms in group one +group two id 80 82 83 84 +4 atoms in group two +group ref id 37 +1 atoms in group ref +group colvar union one two ref +9 atoms in group colvar + +fix 1 all nvt temp 275.0 275.0 100.0 tchain 1 + +fix 3a one spring couple ref 100.0 0.0 0.0 0.0 10.0 +fix 3b two spring couple ref 100.0 0.0 0.0 0.0 10.0 + +fix 2a ref setforce 0.0 0.0 0.0 + +fix 4 all shake 0.0001 10 100 b 4 6 8 10 12 14 18 a 31 + 19 = # of size 2 clusters + 6 = # of size 3 clusters + 3 = # of size 4 clusters + 640 = # of frozen angles + +dump 1 colvar custom 1 dump.spring.lammpstrj id xu yu zu fx fy fz +dump_modify 1 sort id + +variable sp equal f_3a+f_3b + +thermo_style custom step temp etotal pe ke epair ebond v_sp +thermo 10 + + +run 100 +PPPM initialization ... + G vector (1/distance) = 0.268725 + grid = 15 15 15 + stencil order = 5 + estimated absolute RMS force accuracy = 0.0228209 + estimated relative force accuracy = 6.87243e-05 + using double precision FFTs + 3d grid and FFT values/proc = 6776 1800 +SHAKE stats (type/ave/delta) on step 0 + 4 1.111 1.44264e-05 + 6 0.996998 7.26967e-06 + 8 1.08 1.32536e-05 + 10 1.111 1.22749e-05 + 12 1.08 1.11767e-05 + 14 0.96 0 + 18 0.957206 4.37979e-05 + 31 104.519 0.00396029 +Memory usage per processor = 11.5952 Mbytes +Step Temp TotEng PotEng KinEng E_pair E_bond sp + 0 282.10052 -5237.458 -6372.3766 1134.9186 -6442.768 16.557152 292.14604 + 10 305.06198 -5058.89 -6286.1848 1227.2948 -6413.0968 58.849896 103.38344 + 20 311.00591 -4999.0544 -6250.2623 1251.2079 -6417.0983 47.695275 36.699706 + 30 314.22398 -4993.6951 -6257.8496 1264.1545 -6421.9641 35.344161 10.563914 + 40 297.87525 -5020.8339 -6219.2158 1198.3819 -6389.8501 27.7232 3.8354396 + 50 304.02085 -5056.2539 -6279.3602 1223.1063 -6456.8181 55.459511 0.20679816 + 60 285.92595 -5104.0436 -6254.3523 1150.3087 -6435.5793 32.767289 0.69356527 + 70 277.83498 -5163.9751 -6281.733 1117.7579 -6447.7013 39.627151 11.433633 + 80 267.51476 -5206.4042 -6282.6428 1076.2386 -6456.6353 31.611841 6.3553235 + 90 278.15512 -5245.383 -6364.4289 1119.0458 -6499.8037 28.849902 0.36938816 +SHAKE stats (type/ave/delta) on step 100 + 4 1.11098 8.97185e-05 + 6 0.996996 1.00569e-05 + 8 1.08 6.02346e-06 + 10 1.111 1.84257e-05 + 12 1.08 7.27136e-06 + 14 0.959996 0 + 18 0.957198 3.36078e-05 + 31 104.52 0.00306008 + 100 260.10505 -5292.689 -6339.1176 1046.4286 -6471.6693 25.361881 0.21986866 + +Loop time of 1.07153 on 2 procs for 100 steps with 2004 atoms +98.1% CPU use with 2 MPI tasks x 1 OpenMP threads +Performance: 16.126 ns/day 1.488 hours/ns 93.325 timesteps/s + +MPI task timings breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.76688 | 0.77633 | 0.78579 | 1.1 | 72.45 +Bond | 0.0024021 | 0.0025222 | 0.0026424 | 0.2 | 0.24 +Kspace | 0.095468 | 0.10394 | 0.1124 | 2.6 | 9.70 +Neigh | 0.13518 | 0.13518 | 0.13519 | 0.0 | 12.62 +Comm | 0.018154 | 0.018954 | 0.019754 | 0.6 | 1.77 +Output | 0.005975 | 0.0066451 | 0.0073152 | 0.8 | 0.62 +Modify | 0.025297 | 0.025306 | 0.025314 | 0.0 | 2.36 +Other | | 0.002651 | | | 0.25 + +Nlocal: 1002 ave 1013 max 991 min +Histogram: 1 0 0 0 0 0 0 0 0 1 +Nghost: 8629.5 ave 8641 max 8618 min +Histogram: 1 0 0 0 0 0 0 0 0 1 +Neighs: 354118 ave 356534 max 351703 min +Histogram: 1 0 0 0 0 0 0 0 0 1 + +Total # of neighbors = 708237 +Ave neighs/atom = 353.412 +Ave special neighs/atom = 2.34032 +Neighbor list builds = 12 +Dangerous builds = 2 diff --git a/examples/USER/colvars/log.peptide-spring2 b/examples/USER/colvars/log.peptide-spring2 new file mode 100644 index 0000000000..e32506b6cd --- /dev/null +++ b/examples/USER/colvars/log.peptide-spring2 @@ -0,0 +1,145 @@ +LAMMPS (20 Mar 2014-ICMS) +WARNING: OMP_NUM_THREADS environment is not set. (../comm.cpp:100) + using 1 OpenMP thread(s) per MPI task +# Solvated 5-mer peptide + +units real +atom_style full + +pair_style lj/charmm/coul/long 8.0 10.0 10.0 +bond_style harmonic +angle_style charmm +dihedral_style charmm +improper_style harmonic +kspace_style pppm 0.0001 + +read_data data.peptide + orthogonal box = (36.8402 41.0137 29.7681) to (64.2116 68.3851 57.1395) + 1 by 1 by 2 MPI processor grid + reading atoms ... + 2004 atoms + reading velocities ... + 2004 velocities + scanning bonds ... + 3 = max bonds/atom + scanning angles ... + 6 = max angles/atom + scanning dihedrals ... + 14 = max dihedrals/atom + scanning impropers ... + 1 = max impropers/atom + reading bonds ... + 1365 bonds + reading angles ... + 786 angles + reading dihedrals ... + 207 dihedrals + reading impropers ... + 12 impropers + 4 = max # of 1-2 neighbors + 7 = max # of 1-3 neighbors + 14 = max # of 1-4 neighbors + 18 = max # of special neighbors + +neighbor 2.0 bin +neigh_modify delay 5 + +timestep 2.0 + +group peptide type <= 12 +84 atoms in group peptide +group one id 2 4 5 6 +4 atoms in group one +group two id 80 82 83 84 +4 atoms in group two +group ref id 37 +1 atoms in group ref +group colvar union one two ref +9 atoms in group colvar + +fix 1 all nvt temp 275.0 275.0 100.0 tchain 1 + +fix 3 one spring couple two 100.0 0.0 0.0 0.0 10.0 + +fix 4 all shake 0.0001 10 100 b 4 6 8 10 12 14 18 a 31 + 19 = # of size 2 clusters + 6 = # of size 3 clusters + 3 = # of size 4 clusters + 640 = # of frozen angles + +dump 1 colvar custom 1 dump.spring2.lammpstrj id xu yu zu fx fy fz +dump_modify 1 sort id + +thermo_style custom step temp etotal pe ke epair ebond f_3 +thermo 10 + + +run 100 +PPPM initialization ... + G vector (1/distance) = 0.268725 + grid = 15 15 15 + stencil order = 5 + estimated absolute RMS force accuracy = 0.0228209 + estimated relative force accuracy = 6.87243e-05 + using double precision FFTs + 3d grid and FFT values/proc = 6776 1800 +SHAKE stats (type/ave/delta) on step 0 + 4 1.111 1.44264e-05 + 6 0.996998 7.26967e-06 + 8 1.08 1.32536e-05 + 10 1.111 1.22749e-05 + 12 1.08 1.11767e-05 + 14 0.96 0 + 18 0.957206 4.37979e-05 + 31 104.519 0.00396029 +Memory usage per processor = 11.5952 Mbytes +Step Temp TotEng PotEng KinEng E_pair E_bond 3 + 0 282.10052 -5237.458 -6372.3766 1134.9186 -6442.768 16.557152 273.74323 + 10 333.47973 -4982.3893 -6324.0116 1341.6223 -6400.417 21.367753 12.393269 + 20 309.56974 -4999.4934 -6244.9234 1245.43 -6401.6969 43.595447 13.004393 + 30 316.97689 -5025.5598 -6300.7895 1275.2297 -6422.5335 27.323113 6.7588862 + 40 297.55811 -5088.2155 -6285.3215 1197.106 -6395.3714 13.676871 25.625154 + 50 296.80002 -5117.2927 -6311.3488 1194.0561 -6451.8274 30.631277 5.3320302 + 60 281.72798 -5188.494 -6321.9138 1133.4198 -6427.8834 26.28765 20.573958 + 70 277.26045 -5224.8415 -6340.288 1115.4465 -6447.8494 27.742889 0.69414895 + 80 268.01458 -5281.8501 -6360.0995 1078.2495 -6496.6062 20.300729 5.260642 + 90 270.43384 -5334.0847 -6422.0671 1087.9824 -6563.2486 39.845992 1.183249 +SHAKE stats (type/ave/delta) on step 100 + 4 1.11096 0.000191466 + 6 0.996989 3.5552e-05 + 8 1.08 9.10001e-06 + 10 1.111 1.58547e-05 + 12 1.08 5.80613e-06 + 14 0.959997 0 + 18 0.957198 2.92454e-05 + 31 104.52 0.00239929 + 100 260.35617 -5387.2297 -6434.6686 1047.4389 -6534.1956 20.246734 0.075048996 + +Loop time of 1.07264 on 2 procs for 100 steps with 2004 atoms +98.6% CPU use with 2 MPI tasks x 1 OpenMP threads +Performance: 16.110 ns/day 1.490 hours/ns 93.228 timesteps/s + +MPI task timings breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.76647 | 0.77219 | 0.77792 | 0.7 | 71.99 +Bond | 0.0024974 | 0.0025403 | 0.0025833 | 0.1 | 0.24 +Kspace | 0.091998 | 0.096921 | 0.10184 | 1.6 | 9.04 +Neigh | 0.14764 | 0.14765 | 0.14767 | 0.0 | 13.77 +Comm | 0.018904 | 0.01937 | 0.019835 | 0.3 | 1.81 +Output | 0.005985 | 0.0067209 | 0.0074568 | 0.9 | 0.63 +Modify | 0.024529 | 0.024536 | 0.024542 | 0.0 | 2.29 +Other | | 0.002705 | | | 0.25 + +Nlocal: 1002 ave 1010 max 994 min +Histogram: 1 0 0 0 0 0 0 0 0 1 +Nghost: 8645 ave 8652 max 8638 min +Histogram: 1 0 0 0 0 0 0 0 0 1 +Neighs: 354116 ave 356373 max 351860 min +Histogram: 1 0 0 0 0 0 0 0 0 1 + +Total # of neighbors = 708233 +Ave neighs/atom = 353.41 +Ave special neighs/atom = 2.34032 +Neighbor list builds = 13 +Dangerous builds = 1 From 4f41258f5d817a9ceed431eb06577872676552db Mon Sep 17 00:00:00 2001 From: sjplimp Date: Mon, 7 Apr 2014 19:46:46 +0000 Subject: [PATCH 07/14] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11728 f3b2605a-c512-4ea7-a41b-209d697bcdaa --- examples/USER/colvars/in.peptide-spring | 44 ++++++++++++++++++++++++ examples/USER/colvars/in.peptide-spring2 | 39 +++++++++++++++++++++ 2 files changed, 83 insertions(+) create mode 100644 examples/USER/colvars/in.peptide-spring create mode 100644 examples/USER/colvars/in.peptide-spring2 diff --git a/examples/USER/colvars/in.peptide-spring b/examples/USER/colvars/in.peptide-spring new file mode 100644 index 0000000000..89f32c783c --- /dev/null +++ b/examples/USER/colvars/in.peptide-spring @@ -0,0 +1,44 @@ +# Solvated 5-mer peptide + +units real +atom_style full + +pair_style lj/charmm/coul/long 8.0 10.0 10.0 +bond_style harmonic +angle_style charmm +dihedral_style charmm +improper_style harmonic +kspace_style pppm 0.0001 + +read_data data.peptide + +neighbor 2.0 bin +neigh_modify delay 5 + +timestep 2.0 + +group peptide type <= 12 +group one id 2 4 5 6 +group two id 80 82 83 84 +group ref id 37 +group colvar union one two ref + +fix 1 all nvt temp 275.0 275.0 100.0 tchain 1 + +fix 3a one spring couple ref 100.0 0.0 0.0 0.0 10.0 +fix 3b two spring couple ref 100.0 0.0 0.0 0.0 10.0 + +fix 2a ref setforce 0.0 0.0 0.0 + +fix 4 all shake 0.0001 10 100 b 4 6 8 10 12 14 18 a 31 + +#dump 1 colvar custom 1 dump.spring.lammpstrj id xu yu zu fx fy fz +#dump_modify 1 sort id + +variable sp equal f_3a+f_3b + +thermo_style custom step temp etotal pe ke epair ebond v_sp +thermo 10 + + +run 100 diff --git a/examples/USER/colvars/in.peptide-spring2 b/examples/USER/colvars/in.peptide-spring2 new file mode 100644 index 0000000000..47d94c9df6 --- /dev/null +++ b/examples/USER/colvars/in.peptide-spring2 @@ -0,0 +1,39 @@ +# Solvated 5-mer peptide + +units real +atom_style full + +pair_style lj/charmm/coul/long 8.0 10.0 10.0 +bond_style harmonic +angle_style charmm +dihedral_style charmm +improper_style harmonic +kspace_style pppm 0.0001 + +read_data data.peptide + +neighbor 2.0 bin +neigh_modify delay 5 + +timestep 2.0 + +group peptide type <= 12 +group one id 2 4 5 6 +group two id 80 82 83 84 +group ref id 37 +group colvar union one two ref + +fix 1 all nvt temp 275.0 275.0 100.0 tchain 1 + +fix 3 one spring couple two 100.0 0.0 0.0 0.0 10.0 + +fix 4 all shake 0.0001 10 100 b 4 6 8 10 12 14 18 a 31 + +#dump 1 colvar custom 1 dump.spring2.lammpstrj id xu yu zu fx fy fz +#dump_modify 1 sort id + +thermo_style custom step temp etotal pe ke epair ebond f_3 +thermo 10 + + +run 100 From fe1d916552d26d628f7c994eb7e4e20899846fbc Mon Sep 17 00:00:00 2001 From: sjplimp Date: Mon, 7 Apr 2014 19:50:17 +0000 Subject: [PATCH 08/14] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11729 f3b2605a-c512-4ea7-a41b-209d697bcdaa --- .../USER/cg-cmm/peg-verlet/data.pegc12e8.gz | Bin 696097 -> 1018275 bytes examples/USER/cg-cmm/peg-verlet/in.pegc12e8 | 8 +- .../USER/cg-cmm/peg-verlet/in.pegc12e8-angle | 12 +- examples/USER/cg-cmm/peg-verlet/log.pegc12e8 | 121 ++++++---------- .../USER/cg-cmm/peg-verlet/log.pegc12e8-angle | 131 +++++++----------- 5 files changed, 109 insertions(+), 163 deletions(-) diff --git a/examples/USER/cg-cmm/peg-verlet/data.pegc12e8.gz b/examples/USER/cg-cmm/peg-verlet/data.pegc12e8.gz index b54e9729ecec02ec1357b4bce6c3f6bf438ec876..01b3b77d5e335e92c10e329f1ac4fb9ae0d87243 100644 GIT binary patch literal 1018275 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