Merge pull request #2190 from akohlmey/more-fmtlib-uses
Reduce use of local print buffers, simplify output handling with std::string and fmtlib
This commit is contained in:
Axel Kohlmeyer
@ -88,6 +88,7 @@ melt: rapid melt of 3d LJ system
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message: client/server coupling of 2 codes
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micelle: self-assembly of small lipid-like molecules into 2d bilayers
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min: energy minimization of 2d LJ melt
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mliap: examples for using several bundled MLIAP potentials
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mscg: parameterize a multi-scale coarse-graining (MSCG) model
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msst: MSST shock dynamics
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nb3b: use of nonbonded 3-body harmonic pair style
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@ -122,12 +122,9 @@
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# define PAIRHASH_H
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/*e @file pairhash.h @brief pair hash table
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*/
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*/
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/*r @file pairhash.h @brief <20><><EFBFBD><EFBFBD><EFBFBD><EFBFBD> <20> <20><><EFBFBD>-<2D><><EFBFBD><EFBFBD><EFBFBD><EFBFBD><EFBFBD><EFBFBD><EFBFBD> <20><><EFBFBD><EFBFBD><EFBFBD><EFBFBD> <20><><EFBFBD><EFBFBD><EFBFBD><EFBFBD><EFBFBD>
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*/
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# include "refobj.h"
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@ -146,7 +143,7 @@ public:
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incr=inc_first ? parent->sizex : 1 ;
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};
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iterator(T *ptr_,size_t incr_):ptr(ptr_),incr(incr_){}
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public:
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public:
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iterator(const iterator &other):ptr(other.ptr),incr(other.incr){
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}
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iterator():ptr(NULL),incr(0){}
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@ -159,7 +156,7 @@ public:
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++*this;
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return tmp;
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}
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iterator operator+(int delta) const {
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iterator operator+(int delta) const {
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return iterator(ptr+delta*incr,incr);
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}
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bool operator!=(const iterator &other) const {
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@ -194,7 +191,7 @@ public:
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init(other.sizex,other.sizey,1);
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size_t n=get_datasize(sizex,sizey);
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for(size_t i=0;i<n;i++)
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arr[i]=other.arr[i];
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arr[i]=other.arr[i];
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}
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return *this;
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}
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@ -224,7 +221,7 @@ public:
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virtual int init(size_t nx, size_t ny, int smanaged=-1){
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int managed=parr.managed();
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if(managed && (sizex!=nx || sizey!=ny)){
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if(managed && (sizex!=nx || sizey!=ny)){
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parr.reset(NULL,0);
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}
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if(smanaged>=0){ // for changing the managed flag?
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@ -241,14 +238,14 @@ public:
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arr=parr.ptr();
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}
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return 1;
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}
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}
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recmatrix(size_t nx, size_t ny):sizex(0), sizey(0){
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recmatrix(size_t nx, size_t ny):sizex(0), sizey(0){
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init(nx,ny,1);
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}
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//e initializes by unmanaged pointer
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recmatrix(size_t nx, size_t ny , T *ptr):parr(ptr,0),sizex(nx), sizey(ny) {
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recmatrix(size_t nx, size_t ny , T *ptr):parr(ptr,0),sizex(nx), sizey(ny) {
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init(nx,ny);
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}
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@ -264,14 +261,14 @@ public:
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size_t i, n=get_datasize(sizex,sizey);
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for(i=0;i<n;i++)arr[i]=val;
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}
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void SetDiag(const T &val){
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size_t i, size=(sizex>sizey? sizey: sizex);
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for(i=0;i<size;i++){
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(*this)(i,i)=val;
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}
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}
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/// returns iterator with fixed first index to iterate through matrix line elements
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iterator fix_first(size_t first, size_t second) const {
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return iterator(this,first,second,false);
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@ -281,14 +278,14 @@ public:
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iterator fix_second(size_t first, size_t second) const {
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return iterator(this,first,second, true);
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}
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};
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//e square matrix
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template <class T>
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class sqmatrix: public recmatrix<T> {
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public:
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size_t size;
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@ -313,18 +310,18 @@ public:
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return n*n;
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}
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virtual int init(size_t n, int smanaged=-1){
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size=n;
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return recmatrix<T>::init(n,n,smanaged);
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}
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}
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sqmatrix(size_t n):size(0){
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sqmatrix(size_t n):size(0){
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init(n,1);
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}
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//e initializes by unmanaged pointer
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sqmatrix(size_t n, T * /* ptr */):size(n){
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sqmatrix(size_t n, T * /* ptr */):size(n){
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init(n);
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}
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@ -335,7 +332,7 @@ public:
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recmatrix<T>::parr.reset(ptr,0);
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}
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};
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@ -355,7 +352,7 @@ public:
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incr=inc_first ? parent->size : 1 ;
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};
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iterator(T *ptr_,size_t incr_):ptr(ptr_),incr(incr_){}
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public:
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public:
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iterator(const iterator &other):ptr(other.ptr),incr(other.incr){
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}
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iterator():ptr(NULL),incr(0){}
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@ -368,7 +365,7 @@ public:
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++*this;
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return tmp;
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}
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iterator operator+(int delta) const {
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iterator operator+(int delta) const {
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return iterator(ptr+delta*incr,incr);
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}
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bool operator!=(const iterator &other) const {
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@ -403,7 +400,7 @@ public:
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init(other.size,1);
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size_t n=get_datasize(size);
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for(size_t i=0;i<n;i++)
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arr[i]=other.arr[i];
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arr[i]=other.arr[i];
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}
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return *this;
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}
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@ -432,7 +429,7 @@ public:
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virtual int init(size_t n, int smanaged=-1){
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int managed=parr.managed();
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if(managed && size!=n){
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if(managed && size!=n){
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parr.reset(NULL,0);
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}
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if(smanaged>=0){ // for changing the managed flag?
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@ -448,14 +445,14 @@ public:
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arr=parr.ptr();
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}
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return 1;
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}
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}
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sqmatrix(size_t n):size(0){
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sqmatrix(size_t n):size(0){
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init(n,1);
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}
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//e initializes by unmanaged pointer
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sqmatrix(size_t n, T *ptr):parr(ptr,0),size(n){
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sqmatrix(size_t n, T *ptr):parr(ptr,0),size(n){
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init(n);
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}
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@ -470,14 +467,14 @@ public:
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size_t i, n=get_datasize(size);
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for(i=0;i<n;i++)arr[i]=val;
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}
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void SetDiag(const T &val){
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size_t i;
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for(i=0;i<size;i++){
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(*this)(i,i)=val;
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}
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}
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/// returns iterator with fixed first index to iterate through matrix line elements
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iterator fix_first(size_t first, size_t second) const {
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return iterator(this,first,second,false);
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@ -487,15 +484,15 @@ public:
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iterator fix_second(size_t first, size_t second) const {
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return iterator(this,first,second, true);
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}
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};
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# endif
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# endif
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//e prints the matrix into a file
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template< class matrix_t>
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int fileout(FILE *f, const matrix_t &matr, const char *elm_fmt, const char *elm_sep=" ", const char *line_sep="\n"){
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size_t i, j;
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size_t i, j;
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int res=0;
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for(i=0;i<matr.size;i++){
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for(j=0;j<matr.size;j++){
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@ -513,15 +510,15 @@ template <class T>
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class smatrix: public sqmatrix<T>{
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typedef sqmatrix<T> base_t;
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public:
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virtual size_t get_datasize(size_t n) const{
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return n*(n+1)/2;
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}
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size_t index(size_t i, size_t j) const {
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if(i>=j)
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return (2*base_t::size-j-1)*j/2+i;
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else
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else
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return (2*base_t::size-i-1)*i/2+j;
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}
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@ -572,7 +569,7 @@ public:
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hmatrix() : smatrix<T>() {}
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hmatrix(const smatrix<T> &other) : smatrix<T>(other) {}
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//e copy constructor: makes a managed copy
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hmatrix(const hmatrix &other): smatrix<T>(other){}
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@ -671,7 +668,7 @@ public:
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indm.Set(-1);
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return 1;
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}
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virtual ~PairHashM(){
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delete [] arr;
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}
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@ -1,4 +1,4 @@
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# DATE: 2016-09-26 CONTRIBUTOR: Robert Latour, latourr@clemson.edu CITATION: TBA
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# DATE: 2016-09-26 UNITS: real CONTRIBUTOR: Robert Latour, latourr@clemson.edu CITATION: TBA
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# Title: charmm22/charmm27 dihedral correction map
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# alanine map, type 1
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@ -1,4 +1,4 @@
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# DATE: 2016-09-26 CONTRIBUTOR: Robert Latour, latourr@clemson.edu CITATION: TBA
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# DATE: 2016-09-26 UNITS:real CONTRIBUTOR: Robert Latour, latourr@clemson.edu CITATION: TBA
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# Title: charmm36 dihedral correction map
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# alanine map, type 1
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@ -669,6 +669,7 @@ void PairEAM::file2array()
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// create a z2r array for each file against other files, only for I >= J
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// interpolate zri and zrj to a single grid and cutoff
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// final z2r includes unit conversion of 27.2 eV/Hartree and 0.529 Ang/Bohr
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double zri,zrj;
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@ -83,7 +83,6 @@ void BondFENE::compute(int eflag, int vflag)
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// if r -> r0, then rlogarg < 0.0 which is an error
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// issue a warning and reset rlogarg = epsilon
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// if r > 2*r0 something serious is wrong, abort
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printf("r = %g r0 = %g rlogarg = %g\n",sqrt(rsq),sqrt(r0sq),rlogarg);
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if (rlogarg < 0.1) {
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error->warning(FLERR,fmt::format("FENE bond too long: {} {} {} {}",
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@ -18,6 +18,7 @@
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#include "memory.h"
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#include "error.h"
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#include "tokenizer.h"
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#include "fmt/format.h"
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using namespace LAMMPS_NS;
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@ -215,12 +216,9 @@ void AtomVecHybrid::process_args(int narg, char **arg)
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for (int idup = 0; idup < ndupfield; idup++) {
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char *dup = (char *) dupfield[idup];
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ptr = strstr(concat_grow,dup);
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if (ptr && strstr(ptr+1,dup)) {
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char str[128];
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sprintf(str,"Peratom %s is in multiple sub-styles - "
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"must be used consistently",dup);
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if (comm->me == 0) error->warning(FLERR,str);
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}
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if ((ptr && strstr(ptr+1,dup)) && (comm->me == 0))
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error->warning(FLERR,fmt::format("Peratom {} is in multiple sub-styles "
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"- must be used consistently",dup));
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}
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delete [] concat_grow;
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@ -30,6 +30,7 @@
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#include "comm.h"
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#include "memory.h"
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#include "error.h"
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#include "fmt/format.h"
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using namespace LAMMPS_NS;
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@ -184,11 +185,9 @@ void ComputeCNAAtom::compute_peratom()
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int nerrorall;
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MPI_Allreduce(&nerror,&nerrorall,1,MPI_INT,MPI_SUM,world);
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if (nerrorall && comm->me == 0) {
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char str[128];
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sprintf(str,"Too many neighbors in CNA for %d atoms",nerrorall);
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error->warning(FLERR,str,0);
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}
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if (nerrorall && comm->me == 0)
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error->warning(FLERR,fmt::format("Too many neighbors in CNA for {} "
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"atoms",nerrorall),0);
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// compute CNA for each atom in group
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// only performed if # of nearest neighbors = 12 or 14 (fcc,hcp)
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@ -345,11 +344,9 @@ void ComputeCNAAtom::compute_peratom()
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// warning message
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MPI_Allreduce(&nerror,&nerrorall,1,MPI_INT,MPI_SUM,world);
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if (nerrorall && comm->me == 0) {
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char str[128];
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sprintf(str,"Too many common neighbors in CNA %d times",nerrorall);
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error->warning(FLERR,str);
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}
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if (nerrorall && comm->me == 0)
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error->warning(FLERR,fmt::format("Too many common neighbors in CNA {} "
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"times", nerrorall));
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}
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/* ----------------------------------------------------------------------
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@ -147,12 +147,9 @@ void ComputeGroupGroup::init()
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if (kspaceflag) {
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kspace_correction();
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if (fabs(e_correction) > SMALL && comm->me == 0) {
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char str[128];
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sprintf(str,"Both groups in compute group/group have a net charge; "
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"the Kspace boundary correction to energy will be non-zero");
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error->warning(FLERR,str);
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}
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if ((fabs(e_correction) > SMALL) && (comm->me == 0))
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error->warning(FLERR,"Both groups in compute group/group have a net charge; "
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"the Kspace boundary correction to energy will be non-zero");
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}
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// recheck that group 2 has not been deleted
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@ -32,6 +32,7 @@
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#include "memory.h"
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#include "error.h"
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#include "math_const.h"
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#include "fmt/format.h"
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using namespace LAMMPS_NS;
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using namespace MathConst;
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@ -715,11 +716,8 @@ void ComputeOrientOrderAtom::init_clebsch_gordan()
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double ComputeOrientOrderAtom::factorial(int n)
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{
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if (n < 0 || n > nmaxfactorial) {
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char str[128];
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sprintf(str, "Invalid argument to factorial %d", n);
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error->all(FLERR, str);
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}
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if (n < 0 || n > nmaxfactorial)
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error->all(FLERR,fmt::format("Invalid argument to factorial {}", n));
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return nfac_table[n];
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}
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@ -126,9 +126,7 @@ void DumpCFG::write_header(bigint n)
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if (atom->peri_flag) scale = atom->pdscale;
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else if (unwrapflag == 1) scale = UNWRAPEXPAND;
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char str[64];
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sprintf(str,"Number of particles = %s\n",BIGINT_FORMAT);
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fprintf(fp,str,n);
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fprintf(fp,"Number of particles = " BIGINT_FORMAT "\n", n);
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fprintf(fp,"A = %g Angstrom (basic length-scale)\n",scale);
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fprintf(fp,"H0(1,1) = %g A\n",domain->xprd);
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fprintf(fp,"H0(1,2) = 0 A \n");
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@ -20,6 +20,7 @@
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#include "comm.h"
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#include "force.h"
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#include "error.h"
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#include "fmt/format.h"
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using namespace LAMMPS_NS;
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@ -58,11 +59,9 @@ void DumpMovie::openfile()
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fp = popen(moviecmd,"w");
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#endif
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if (fp == NULL) {
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char str[128];
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sprintf(str,"Failed to open FFmpeg pipeline to file %s",filename);
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error->one(FLERR,str);
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}
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if (fp == NULL)
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error->one(FLERR,fmt::format("Failed to open FFmpeg pipeline to "
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"file {}",filename));
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}
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||||
}
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/* ---------------------------------------------------------------------- */
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549
src/finish.cpp
549
src/finish.cpp
@ -32,6 +32,8 @@
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#include "error.h"
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#include "timer.h"
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#include "universe.h"
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#include "utils.h"
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#include "fmt/format.h"
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||||
|
||||
#ifdef LMP_USER_OMP
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#include "modify.h"
|
||||
@ -121,12 +123,9 @@ void Finish::end(int flag)
|
||||
|
||||
if (me == 0) {
|
||||
int ntasks = nprocs * nthreads;
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||||
const char fmt1[] = "Loop time of %g on %d procs "
|
||||
"for %d steps with " BIGINT_FORMAT " atoms\n\n";
|
||||
if (screen) fprintf(screen,fmt1,time_loop,ntasks,update->nsteps,
|
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atom->natoms);
|
||||
if (logfile) fprintf(logfile,fmt1,time_loop,ntasks,update->nsteps,
|
||||
atom->natoms);
|
||||
utils::logmesg(lmp,fmt::format("Loop time of {:.6g} on {} procs for "
|
||||
"{} steps with {} atoms\n\n",time_loop,
|
||||
ntasks,update->nsteps,atom->natoms));
|
||||
|
||||
// Gromacs/NAMD-style performance metric for suitable unit settings
|
||||
|
||||
@ -144,24 +143,20 @@ void Finish::end(int flag)
|
||||
|
||||
if (strcmp(update->unit_style,"lj") == 0) {
|
||||
double tau_day = 24.0*3600.0 / t_step * update->dt / one_fs;
|
||||
const char perf[] = "Performance: %.3f tau/day, %.3f timesteps/s\n";
|
||||
if (screen) fprintf(screen,perf,tau_day,step_t);
|
||||
if (logfile) fprintf(logfile,perf,tau_day,step_t);
|
||||
utils::logmesg(lmp,fmt::format("Performance: {:.3f} tau/day, {:.3f} "
|
||||
"timesteps/s\n",tau_day,step_t));
|
||||
} else if (strcmp(update->unit_style,"electron") == 0) {
|
||||
double hrs_fs = t_step / update->dt * one_fs / 3600.0;
|
||||
double fs_day = 24.0*3600.0 / t_step * update->dt / one_fs;
|
||||
const char perf[] =
|
||||
"Performance: %.3f fs/day, %.3f hours/fs, %.3f timesteps/s\n";
|
||||
if (screen) fprintf(screen,perf,fs_day,hrs_fs,step_t);
|
||||
if (logfile) fprintf(logfile,perf,fs_day,hrs_fs,step_t);
|
||||
|
||||
utils::logmesg(lmp,fmt::format("Performance: {:.3f} fs/day, {:.3f} "
|
||||
"hours/fs, {:.3f} timesteps/s\n",
|
||||
fs_day,hrs_fs,step_t));
|
||||
} else {
|
||||
double hrs_ns = t_step / update->dt * 1000000.0 * one_fs / 3600.0;
|
||||
double ns_day = 24.0*3600.0 / t_step * update->dt / one_fs/1000000.0;
|
||||
const char perf[] =
|
||||
"Performance: %.3f ns/day, %.3f hours/ns, %.3f timesteps/s\n";
|
||||
if (screen) fprintf(screen,perf,ns_day,hrs_ns,step_t);
|
||||
if (logfile) fprintf(logfile,perf,ns_day,hrs_ns,step_t);
|
||||
utils::logmesg(lmp,fmt::format("Performance: {:.3f} ns/day, {:.3f} "
|
||||
"hours/ns, {:.3f} timesteps/s\n",
|
||||
ns_day,hrs_ns,step_t));
|
||||
}
|
||||
}
|
||||
|
||||
@ -169,23 +164,17 @@ void Finish::end(int flag)
|
||||
|
||||
if (timeflag) {
|
||||
if (lmp->kokkos) {
|
||||
const char fmt2[] =
|
||||
"%.1f%% CPU use with %d MPI tasks x %d OpenMP threads\n";
|
||||
if (screen) fprintf(screen,fmt2,cpu_loop,nprocs,
|
||||
lmp->kokkos->nthreads);
|
||||
if (logfile) fprintf(logfile,fmt2,cpu_loop,nprocs,
|
||||
lmp->kokkos->nthreads);
|
||||
utils::logmesg(lmp,fmt::format("{:.1f}% CPU use with {} MPI tasks "
|
||||
"x {} OpenMP threads\n",cpu_loop,nprocs,
|
||||
lmp->kokkos->nthreads));
|
||||
} else {
|
||||
#if defined(_OPENMP)
|
||||
const char fmt2[] =
|
||||
"%.1f%% CPU use with %d MPI tasks x %d OpenMP threads\n";
|
||||
if (screen) fprintf(screen,fmt2,cpu_loop,nprocs,nthreads);
|
||||
if (logfile) fprintf(logfile,fmt2,cpu_loop,nprocs,nthreads);
|
||||
utils::logmesg(lmp,fmt::format("{:.1f}% CPU use with {} MPI tasks "
|
||||
"x {} OpenMP threads\n",
|
||||
cpu_loop,nprocs,nthreads));
|
||||
#else
|
||||
const char fmt2[] =
|
||||
"%.1f%% CPU use with %d MPI tasks x no OpenMP threads\n";
|
||||
if (screen) fprintf(screen,fmt2,cpu_loop,nprocs);
|
||||
if (logfile) fprintf(logfile,fmt2,cpu_loop,nprocs);
|
||||
utils::logmesg(lmp,fmt::format("{:.1f}% CPU use with {} MPI tasks "
|
||||
"x no OpenMP threads\n",cpu_loop,nprocs));
|
||||
#endif
|
||||
}
|
||||
}
|
||||
@ -206,289 +195,140 @@ void Finish::end(int flag)
|
||||
|
||||
if (minflag) {
|
||||
if (me == 0) {
|
||||
if (screen) fprintf(screen,"\n");
|
||||
if (logfile) fprintf(logfile,"\n");
|
||||
}
|
||||
std::string mesg = "\nMinimization stats:\n";
|
||||
|
||||
if (me == 0) {
|
||||
if (screen) {
|
||||
fprintf(screen,"Minimization stats:\n");
|
||||
fprintf(screen," Stopping criterion = %s\n",
|
||||
update->minimize->stopstr);
|
||||
fprintf(screen," Energy initial, next-to-last, final = \n"
|
||||
" %18.12g %18.12g %18.12g\n",
|
||||
update->minimize->einitial,update->minimize->eprevious,
|
||||
update->minimize->efinal);
|
||||
fprintf(screen," Force two-norm initial, final = %g %g\n",
|
||||
update->minimize->fnorm2_init,update->minimize->fnorm2_final);
|
||||
fprintf(screen," Force max component initial, final = %g %g\n",
|
||||
update->minimize->fnorminf_init,
|
||||
update->minimize->fnorminf_final);
|
||||
fprintf(screen," Final line search alpha, max atom move = %g %g\n",
|
||||
update->minimize->alpha_final,
|
||||
update->minimize->alpha_final*
|
||||
update->minimize->fnorminf_final);
|
||||
fprintf(screen," Iterations, force evaluations = %d %d\n",
|
||||
update->minimize->niter,update->minimize->neval);
|
||||
}
|
||||
if (logfile) {
|
||||
fprintf(logfile,"Minimization stats:\n");
|
||||
fprintf(logfile," Stopping criterion = %s\n",
|
||||
update->minimize->stopstr);
|
||||
fprintf(logfile," Energy initial, next-to-last, final = \n"
|
||||
" %18.12g %18.12g %18.12g\n",
|
||||
update->minimize->einitial,update->minimize->eprevious,
|
||||
update->minimize->efinal);
|
||||
fprintf(logfile," Force two-norm initial, final = %g %g\n",
|
||||
update->minimize->fnorm2_init,update->minimize->fnorm2_final);
|
||||
fprintf(logfile," Force max component initial, final = %g %g\n",
|
||||
update->minimize->fnorminf_init,
|
||||
update->minimize->fnorminf_final);
|
||||
fprintf(logfile," Final line search alpha, max atom move = %g %g\n",
|
||||
update->minimize->alpha_final,
|
||||
update->minimize->alpha_final*
|
||||
update->minimize->fnorminf_final);
|
||||
fprintf(logfile," Iterations, force evaluations = %d %d\n",
|
||||
update->minimize->niter,update->minimize->neval);
|
||||
}
|
||||
mesg += fmt::format(" Stopping criterion = {}\n",
|
||||
update->minimize->stopstr);
|
||||
mesg += fmt::format(" Energy initial, next-to-last, final = \n"
|
||||
" {:18.15g} {:18.15g} {:18.15g}\n",
|
||||
update->minimize->einitial,
|
||||
update->minimize->eprevious,
|
||||
update->minimize->efinal);
|
||||
mesg += fmt::format(" Force two-norm initial, final = {} {}\n",
|
||||
update->minimize->fnorm2_init,update->minimize->fnorm2_final);
|
||||
mesg += fmt::format(" Force max component initial, final = {} {}\n",
|
||||
update->minimize->fnorminf_init,
|
||||
update->minimize->fnorminf_final);
|
||||
mesg += fmt::format(" Final line search alpha, max atom move = {} {}\n",
|
||||
update->minimize->alpha_final,
|
||||
update->minimize->alpha_final*
|
||||
update->minimize->fnorminf_final);
|
||||
mesg += fmt::format(" Iterations, force evaluations = {} {}\n",
|
||||
update->minimize->niter,update->minimize->neval);
|
||||
utils::logmesg(lmp,mesg);
|
||||
}
|
||||
}
|
||||
|
||||
// PRD stats
|
||||
|
||||
if (prdflag) {
|
||||
if (me == 0) {
|
||||
if (screen) fprintf(screen,"\nPRD stats:\n");
|
||||
if (logfile) fprintf(logfile,"\nPRD stats:\n");
|
||||
}
|
||||
if (me == 0) utils::logmesg(lmp,"\nPRD stats:\n");
|
||||
|
||||
time = timer->get_wall(Timer::DEPHASE);
|
||||
MPI_Allreduce(&time,&tmp,1,MPI_DOUBLE,MPI_SUM,world);
|
||||
time = tmp/nprocs;
|
||||
if (me == 0) {
|
||||
if (screen)
|
||||
fprintf(screen," Dephase time (%%) = %g (%g)\n",
|
||||
time,time/time_loop*100.0);
|
||||
if (logfile)
|
||||
fprintf(logfile," Dephase time (%%) = %g (%g)\n",
|
||||
time,time/time_loop*100.0);
|
||||
}
|
||||
|
||||
if (me == 0) utils::logmesg(lmp,fmt::format(" Dephase time (%) = {} ({})\n",
|
||||
time,time/time_loop*100.0));
|
||||
time = timer->get_wall(Timer::DYNAMICS);
|
||||
MPI_Allreduce(&time,&tmp,1,MPI_DOUBLE,MPI_SUM,world);
|
||||
time = tmp/nprocs;
|
||||
if (me == 0) {
|
||||
if (screen)
|
||||
fprintf(screen," Dynamics time (%%) = %g (%g)\n",
|
||||
time,time/time_loop*100.0);
|
||||
if (logfile)
|
||||
fprintf(logfile," Dynamics time (%%) = %g (%g)\n",
|
||||
time,time/time_loop*100.0);
|
||||
}
|
||||
|
||||
if (me == 0) utils::logmesg(lmp,fmt::format(" Dynamics time (%) = {} ({})\n",
|
||||
time,time/time_loop*100.0));
|
||||
time = timer->get_wall(Timer::QUENCH);
|
||||
MPI_Allreduce(&time,&tmp,1,MPI_DOUBLE,MPI_SUM,world);
|
||||
time = tmp/nprocs;
|
||||
if (me == 0) {
|
||||
if (screen)
|
||||
fprintf(screen," Quench time (%%) = %g (%g)\n",
|
||||
time,time/time_loop*100.0);
|
||||
if (logfile)
|
||||
fprintf(logfile," Quench time (%%) = %g (%g)\n",
|
||||
time,time/time_loop*100.0);
|
||||
}
|
||||
|
||||
time = timer->get_wall(Timer::REPCOMM);
|
||||
if (me == 0) utils::logmesg(lmp,fmt::format(" Quench time (%) = {} ({})\n",
|
||||
time,time/time_loop*100.0));
|
||||
time = timer->get_wall(Timer::REPCOMM);
|
||||
MPI_Allreduce(&time,&tmp,1,MPI_DOUBLE,MPI_SUM,world);
|
||||
time = tmp/nprocs;
|
||||
if (me == 0) {
|
||||
if (screen)
|
||||
fprintf(screen," Comm time (%%) = %g (%g)\n",
|
||||
time,time/time_loop*100.0);
|
||||
if (logfile)
|
||||
fprintf(logfile," Comm time (%%) = %g (%g)\n",
|
||||
time,time/time_loop*100.0);
|
||||
}
|
||||
|
||||
|
||||
if (me == 0) utils::logmesg(lmp,fmt::format(" Comm time (%) = {} ({})\n",
|
||||
time,time/time_loop*100.0));
|
||||
time = timer->get_wall(Timer::REPOUT);
|
||||
MPI_Allreduce(&time,&tmp,1,MPI_DOUBLE,MPI_SUM,world);
|
||||
time = tmp/nprocs;
|
||||
if (me == 0) {
|
||||
if (screen)
|
||||
fprintf(screen," Output time (%%) = %g (%g)\n",
|
||||
time,time/time_loop*100.0);
|
||||
if (logfile)
|
||||
fprintf(logfile," Output time (%%) = %g (%g)\n",
|
||||
time,time/time_loop*100.0);
|
||||
}
|
||||
|
||||
if (me == 0) utils::logmesg(lmp,fmt::format(" Output time (%) = {} ({})\n",
|
||||
time,time/time_loop*100.0));
|
||||
time = time_other;
|
||||
MPI_Allreduce(&time,&tmp,1,MPI_DOUBLE,MPI_SUM,world);
|
||||
time = tmp/nprocs;
|
||||
if (me == 0) { // XXXX: replica comm, replica output
|
||||
if (screen)
|
||||
fprintf(screen," Other time (%%) = %g (%g)\n",
|
||||
time,time/time_loop*100.0);
|
||||
if (logfile)
|
||||
fprintf(logfile," Other time (%%) = %g (%g)\n",
|
||||
time,time/time_loop*100.0);
|
||||
}
|
||||
if (me == 0) utils::logmesg(lmp,fmt::format(" Other time (%) = {} ({})\n",
|
||||
time,time/time_loop*100.0));
|
||||
}
|
||||
|
||||
// TAD stats
|
||||
|
||||
if (tadflag) {
|
||||
if (me == 0) {
|
||||
if (screen) fprintf(screen,"\n");
|
||||
if (logfile) fprintf(logfile,"\n");
|
||||
}
|
||||
|
||||
if (screen) fprintf(screen,"TAD stats:\n");
|
||||
if (logfile) fprintf(logfile,"TAD stats:\n");
|
||||
if (me == 0) utils::logmesg(lmp,"\nTAD stats:\n");
|
||||
|
||||
time = timer->get_wall(Timer::NEB);
|
||||
MPI_Allreduce(&time,&tmp,1,MPI_DOUBLE,MPI_SUM,world);
|
||||
time = tmp/nprocs;
|
||||
if (me == 0) {
|
||||
if (screen)
|
||||
fprintf(screen," NEB time (%%) = %g (%g)\n",
|
||||
time,time/time_loop*100.0);
|
||||
if (logfile)
|
||||
fprintf(logfile," NEB time (%%) = %g (%g)\n",
|
||||
time,time/time_loop*100.0);
|
||||
}
|
||||
|
||||
if (me == 0) utils::logmesg(lmp,fmt::format(" NEB time (%) = {} ({})\n",
|
||||
time,time/time_loop*100.0));
|
||||
time = timer->get_wall(Timer::DYNAMICS);
|
||||
MPI_Allreduce(&time,&tmp,1,MPI_DOUBLE,MPI_SUM,world);
|
||||
time = tmp/nprocs;
|
||||
if (me == 0) {
|
||||
if (screen)
|
||||
fprintf(screen," Dynamics time (%%) = %g (%g)\n",
|
||||
time,time/time_loop*100.0);
|
||||
if (logfile)
|
||||
fprintf(logfile," Dynamics time (%%) = %g (%g)\n",
|
||||
time,time/time_loop*100.0);
|
||||
}
|
||||
|
||||
if (me == 0) utils::logmesg(lmp,fmt::format(" Dynamics time (%) = {} ({})\n",
|
||||
time,time/time_loop*100.0));
|
||||
time = timer->get_wall(Timer::QUENCH);
|
||||
MPI_Allreduce(&time,&tmp,1,MPI_DOUBLE,MPI_SUM,world);
|
||||
time = tmp/nprocs;
|
||||
if (me == 0) {
|
||||
if (screen)
|
||||
fprintf(screen," Quench time (%%) = %g (%g)\n",
|
||||
time,time/time_loop*100.0);
|
||||
if (logfile)
|
||||
fprintf(logfile," Quench time (%%) = %g (%g)\n",
|
||||
time,time/time_loop*100.0);
|
||||
}
|
||||
|
||||
|
||||
if (me == 0) utils::logmesg(lmp,fmt::format(" Quench time (%) = {} ({})\n",
|
||||
time,time/time_loop*100.0));
|
||||
time = timer->get_wall(Timer::REPCOMM);
|
||||
MPI_Allreduce(&time,&tmp,1,MPI_DOUBLE,MPI_SUM,world);
|
||||
time = tmp/nprocs;
|
||||
if (me == 0) {
|
||||
if (screen)
|
||||
fprintf(screen," Comm time (%%) = %g (%g)\n",
|
||||
time,time/time_loop*100.0);
|
||||
if (logfile)
|
||||
fprintf(logfile," Comm time (%%) = %g (%g)\n",
|
||||
time,time/time_loop*100.0);
|
||||
}
|
||||
|
||||
|
||||
if (me == 0) utils::logmesg(lmp,fmt::format(" Comm time (%) = {} ({})\n",
|
||||
time,time/time_loop*100.0));
|
||||
time = timer->get_wall(Timer::REPOUT);
|
||||
MPI_Allreduce(&time,&tmp,1,MPI_DOUBLE,MPI_SUM,world);
|
||||
time = tmp/nprocs;
|
||||
if (me == 0) {
|
||||
if (screen)
|
||||
fprintf(screen," Output time (%%) = %g (%g)\n",
|
||||
time,time/time_loop*100.0);
|
||||
if (logfile)
|
||||
fprintf(logfile," Output time (%%) = %g (%g)\n",
|
||||
time,time/time_loop*100.0);
|
||||
}
|
||||
|
||||
if (me == 0) utils::logmesg(lmp,fmt::format(" Output time (%) = {} ({})\n",
|
||||
time,time/time_loop*100.0));
|
||||
time = time_other;
|
||||
MPI_Allreduce(&time,&tmp,1,MPI_DOUBLE,MPI_SUM,world);
|
||||
time = tmp/nprocs;
|
||||
if (me == 0) {
|
||||
if (screen)
|
||||
fprintf(screen," Other time (%%) = %g (%g)\n",
|
||||
time,time/time_loop*100.0);
|
||||
if (logfile)
|
||||
fprintf(logfile," Other time (%%) = %g (%g)\n",
|
||||
time,time/time_loop*100.0);
|
||||
}
|
||||
if (me == 0) utils::logmesg(lmp,fmt::format(" Other time (%) = {} ({})\n",
|
||||
time,time/time_loop*100.0));
|
||||
}
|
||||
|
||||
// HYPER stats
|
||||
|
||||
if (hyperflag) {
|
||||
if (me == 0) {
|
||||
if (screen) fprintf(screen,"\nHyper stats:\n");
|
||||
if (logfile) fprintf(logfile,"\nHyper stats:\n");
|
||||
}
|
||||
if (me == 0) utils::logmesg(lmp,"\nHyper stats:\n");
|
||||
|
||||
time = timer->get_wall(Timer::DYNAMICS);
|
||||
MPI_Allreduce(&time,&tmp,1,MPI_DOUBLE,MPI_SUM,world);
|
||||
time = tmp/nprocs;
|
||||
if (me == 0) {
|
||||
if (screen)
|
||||
fprintf(screen," Dynamics time (%%) = %g (%g)\n",
|
||||
time,time/time_loop*100.0);
|
||||
if (logfile)
|
||||
fprintf(logfile," Dynamics time (%%) = %g (%g)\n",
|
||||
time,time/time_loop*100.0);
|
||||
}
|
||||
|
||||
if (me == 0) utils::logmesg(lmp,fmt::format(" Dynamics time (%) = {} ({})\n",
|
||||
time,time/time_loop*100.0));
|
||||
time = timer->get_wall(Timer::QUENCH);
|
||||
MPI_Allreduce(&time,&tmp,1,MPI_DOUBLE,MPI_SUM,world);
|
||||
time = tmp/nprocs;
|
||||
if (me == 0) {
|
||||
if (screen)
|
||||
fprintf(screen," Quench time (%%) = %g (%g)\n",
|
||||
time,time/time_loop*100.0);
|
||||
if (logfile)
|
||||
fprintf(logfile," Quench time (%%) = %g (%g)\n",
|
||||
time,time/time_loop*100.0);
|
||||
}
|
||||
|
||||
if (me == 0) utils::logmesg(lmp,fmt::format(" Quench time (%) = {} ({})\n",
|
||||
time,time/time_loop*100.0));
|
||||
time = time_other;
|
||||
MPI_Allreduce(&time,&tmp,1,MPI_DOUBLE,MPI_SUM,world);
|
||||
time = tmp/nprocs;
|
||||
if (me == 0) {
|
||||
if (screen)
|
||||
fprintf(screen," Other time (%%) = %g (%g)\n",
|
||||
time,time/time_loop*100.0);
|
||||
if (logfile)
|
||||
fprintf(logfile," Other time (%%) = %g (%g)\n",
|
||||
time,time/time_loop*100.0);
|
||||
}
|
||||
if (me == 0) utils::logmesg(lmp,fmt::format(" Other time (%) = {} ({})\n",
|
||||
time,time/time_loop*100.0));
|
||||
}
|
||||
|
||||
// further timing breakdowns
|
||||
|
||||
if (timeflag && timer->has_normal()) {
|
||||
|
||||
if (timer->has_full()) {
|
||||
const char hdr[] = "\nMPI task timing breakdown:\n"
|
||||
"Section | min time | avg time | max time "
|
||||
"|%varavg| %CPU | %total\n"
|
||||
"-----------------------------------------------"
|
||||
"------------------------\n";
|
||||
if (me == 0) {
|
||||
if (screen) fputs(hdr,screen);
|
||||
if (logfile) fputs(hdr,logfile);
|
||||
}
|
||||
} else {
|
||||
const char hdr[] = "\nMPI task timing breakdown:\n"
|
||||
"Section | min time | avg time | max time |%varavg| %total\n"
|
||||
"---------------------------------------------------------------\n";
|
||||
if (me == 0) {
|
||||
if (screen) fputs(hdr,screen);
|
||||
if (logfile) fputs(hdr,logfile);
|
||||
}
|
||||
if (me == 0) {
|
||||
if (timer->has_full())
|
||||
utils::logmesg(lmp,"\nMPI task timing breakdown:\nSection | min time "
|
||||
" | avg time | max time |%varavg| %CPU | %total\n"
|
||||
"-----------------------------------------------------"
|
||||
"------------------\n");
|
||||
else
|
||||
utils::logmesg(lmp,"\nMPI task timing breakdown:\nSection | min time "
|
||||
" | avg time | max time |%varavg| %total\n---------"
|
||||
"------------------------------------------------------\n");
|
||||
}
|
||||
|
||||
mpi_timings("Pair",timer,Timer::PAIR, world,nprocs,
|
||||
@ -518,25 +358,19 @@ void Finish::end(int flag)
|
||||
MPI_Allreduce(&time,&tmp,1,MPI_DOUBLE,MPI_SUM,world);
|
||||
time = tmp/nprocs;
|
||||
|
||||
const char *fmt;
|
||||
if (timer->has_full())
|
||||
fmt = "Other | |%- 12.4g| | | |%6.2f\n";
|
||||
else
|
||||
fmt = "Other | |%- 12.4g| | |%6.2f\n";
|
||||
|
||||
if (me == 0) {
|
||||
if (screen) fprintf(screen,fmt,time,time/time_loop*100.0);
|
||||
if (logfile) fprintf(logfile,fmt,time,time/time_loop*100.0);
|
||||
if (timer->has_full())
|
||||
utils::logmesg(lmp,fmt::format("Other | | {:<10.4g} | "
|
||||
" | | |{:6.2f}\n",
|
||||
time,time/time_loop*100.0));
|
||||
else
|
||||
utils::logmesg(lmp,fmt::format("Other | | {:<10.4g} | "
|
||||
" | |{:6.2f}\n",
|
||||
time,time/time_loop*100.0));
|
||||
}
|
||||
}
|
||||
|
||||
#ifdef LMP_USER_OMP
|
||||
const char thr_hdr_fmt[] =
|
||||
"\nThread timing breakdown (MPI rank %d):\nTotal threaded time %.4g / %.1f%%\n";
|
||||
const char thr_header[] =
|
||||
"Section | min time | avg time | max time |%varavg| %total\n"
|
||||
"---------------------------------------------------------------\n";
|
||||
|
||||
int ifix = modify->find_fix("package_omp");
|
||||
|
||||
// print thread breakdown only with full timer detail
|
||||
@ -552,23 +386,17 @@ void Finish::end(int flag)
|
||||
thr_total /= (double) nthreads;
|
||||
|
||||
if (thr_total > 0.0) {
|
||||
if (screen) {
|
||||
fprintf(screen,thr_hdr_fmt,me,thr_total,thr_total/time_loop*100.0);
|
||||
fputs(thr_header,screen);
|
||||
}
|
||||
if (logfile) {
|
||||
fprintf(logfile,thr_hdr_fmt,me,thr_total,thr_total/time_loop*100.0);
|
||||
fputs(thr_header,logfile);
|
||||
}
|
||||
const std::string thr_fmt =
|
||||
"\nThread timing breakdown (MPI rank {}):\nTotal threaded time {:.4g} / {:.1f}%\n"
|
||||
"Section | min time | avg time | max time |%varavg| %total\n"
|
||||
"---------------------------------------------------------------\n";
|
||||
utils::logmesg(lmp,fmt::format(thr_fmt,me,thr_total,thr_total/time_loop*100.0));
|
||||
|
||||
omp_times(fixomp,"Pair",Timer::PAIR,nthreads,screen,logfile);
|
||||
|
||||
if (atom->molecular)
|
||||
omp_times(fixomp,"Bond",Timer::BOND,nthreads,screen,logfile);
|
||||
|
||||
if (force->kspace)
|
||||
omp_times(fixomp,"Kspace",Timer::KSPACE,nthreads,screen,logfile);
|
||||
|
||||
omp_times(fixomp,"Neigh",Timer::NEIGH,nthreads,screen,logfile);
|
||||
omp_times(fixomp,"Reduce",Timer::COMM,nthreads,screen,logfile);
|
||||
}
|
||||
@ -590,11 +418,7 @@ void Finish::end(int flag)
|
||||
// time_kspace may be 0.0 if another partition is doing Kspace
|
||||
|
||||
if (fftflag) {
|
||||
if (me == 0) {
|
||||
if (screen) fprintf(screen,"\n");
|
||||
if (logfile) fprintf(logfile,"\n");
|
||||
}
|
||||
|
||||
if (me == 0) utils::logmesg(lmp,"\n");
|
||||
int nsteps = update->nsteps;
|
||||
|
||||
double time3d;
|
||||
@ -637,56 +461,30 @@ void Finish::end(int flag)
|
||||
flop1 = nfft*nflops/1.0e9/(time1d/nsteps);
|
||||
} else fraction = flop3 = flop1 = 0.0;
|
||||
|
||||
if (me == 0) {
|
||||
if (screen) {
|
||||
fprintf(screen,"FFT time (%% of Kspce) = %g (%g)\n",time3d,fraction);
|
||||
fprintf(screen,"FFT Gflps 3d (1d only) = %g %g\n",flop3,flop1);
|
||||
}
|
||||
if (logfile) {
|
||||
fprintf(logfile,"FFT time (%% of Kspce) = %g (%g)\n",time3d,fraction);
|
||||
fprintf(logfile,"FFT Gflps 3d (1d only) = %g %g\n",flop3,flop1);
|
||||
}
|
||||
}
|
||||
if (me == 0)
|
||||
utils::logmesg(lmp,fmt::format("FFT time (% of Kspce) = {} ({})\n"
|
||||
"FFT Gflps 3d (1d only) = {} {}\n",
|
||||
time3d,fraction,flop3,flop1));
|
||||
}
|
||||
|
||||
if (histoflag) {
|
||||
if (me == 0) {
|
||||
if (screen) fprintf(screen,"\n");
|
||||
if (logfile) fprintf(logfile,"\n");
|
||||
}
|
||||
|
||||
std::string mesg = "\n";
|
||||
tmp = atom->nlocal;
|
||||
stats(1,&tmp,&ave,&max,&min,10,histo);
|
||||
if (me == 0) {
|
||||
if (screen) {
|
||||
fprintf(screen,"Nlocal: %g ave %g max %g min\n",ave,max,min);
|
||||
fprintf(screen,"Histogram:");
|
||||
for (i = 0; i < 10; i++) fprintf(screen," %d",histo[i]);
|
||||
fprintf(screen,"\n");
|
||||
}
|
||||
if (logfile) {
|
||||
fprintf(logfile,"Nlocal: %g ave %g max %g min\n",ave,max,min);
|
||||
fprintf(logfile,"Histogram:");
|
||||
for (i = 0; i < 10; i++) fprintf(logfile," %d",histo[i]);
|
||||
fprintf(logfile,"\n");
|
||||
}
|
||||
mesg += fmt::format("Nlocal: {} ave {} max {} min\n",ave,max,min);
|
||||
mesg += "Histogram:";
|
||||
for (i = 0; i < 10; i++) mesg += fmt::format(" {}",histo[i]);
|
||||
mesg += "\n";
|
||||
}
|
||||
|
||||
tmp = atom->nghost;
|
||||
stats(1,&tmp,&ave,&max,&min,10,histo);
|
||||
if (me == 0) {
|
||||
if (screen) {
|
||||
fprintf(screen,"Nghost: %g ave %g max %g min\n",ave,max,min);
|
||||
fprintf(screen,"Histogram:");
|
||||
for (i = 0; i < 10; i++) fprintf(screen," %d",histo[i]);
|
||||
fprintf(screen,"\n");
|
||||
}
|
||||
if (logfile) {
|
||||
fprintf(logfile,"Nghost: %g ave %g max %g min\n",ave,max,min);
|
||||
fprintf(logfile,"Histogram:");
|
||||
for (i = 0; i < 10; i++) fprintf(logfile," %d",histo[i]);
|
||||
fprintf(logfile,"\n");
|
||||
}
|
||||
mesg += fmt::format("Nghost: {} ave {} max {} min\n",ave,max,min);
|
||||
mesg += "Histogram:";
|
||||
for (i = 0; i < 10; i++) mesg += fmt::format(" {}",histo[i]);
|
||||
mesg += "\n";
|
||||
}
|
||||
|
||||
// find a non-skip neighbor list containing half pairwise interactions
|
||||
@ -712,18 +510,10 @@ void Finish::end(int flag)
|
||||
tmp = nneigh;
|
||||
stats(1,&tmp,&ave,&max,&min,10,histo);
|
||||
if (me == 0) {
|
||||
if (screen) {
|
||||
fprintf(screen,"Neighs: %g ave %g max %g min\n",ave,max,min);
|
||||
fprintf(screen,"Histogram:");
|
||||
for (i = 0; i < 10; i++) fprintf(screen," %d",histo[i]);
|
||||
fprintf(screen,"\n");
|
||||
}
|
||||
if (logfile) {
|
||||
fprintf(logfile,"Neighs: %g ave %g max %g min\n",ave,max,min);
|
||||
fprintf(logfile,"Histogram:");
|
||||
for (i = 0; i < 10; i++) fprintf(logfile," %d",histo[i]);
|
||||
fprintf(logfile,"\n");
|
||||
}
|
||||
mesg += fmt::format("Neighs: {} ave {} max {} min\n",ave,max,min);
|
||||
mesg += "Histogram:";
|
||||
for (i = 0; i < 10; i++) mesg += fmt::format(" {}",histo[i]);
|
||||
mesg += "\n";
|
||||
}
|
||||
|
||||
// find a non-skip neighbor list containing full pairwise interactions
|
||||
@ -743,32 +533,23 @@ void Finish::end(int flag)
|
||||
for (i = 0; i < inum; i++)
|
||||
nneighfull += numneigh[ilist[i]];
|
||||
} else if (lmp->kokkos)
|
||||
nneighfull = lmp->kokkos->neigh_count(m);
|
||||
nneighfull = lmp->kokkos->neigh_count(m);
|
||||
|
||||
tmp = nneighfull;
|
||||
stats(1,&tmp,&ave,&max,&min,10,histo);
|
||||
if (me == 0) {
|
||||
if (screen) {
|
||||
fprintf(screen,"FullNghs: %g ave %g max %g min\n",ave,max,min);
|
||||
fprintf(screen,"Histogram:");
|
||||
for (i = 0; i < 10; i++) fprintf(screen," %d",histo[i]);
|
||||
fprintf(screen,"\n");
|
||||
}
|
||||
if (logfile) {
|
||||
fprintf(logfile,"FullNghs: %g ave %g max %g min\n",ave,max,min);
|
||||
fprintf(logfile,"Histogram:");
|
||||
for (i = 0; i < 10; i++) fprintf(logfile," %d",histo[i]);
|
||||
fprintf(logfile,"\n");
|
||||
}
|
||||
mesg += fmt::format("FullNghs: {} ave {} max {} min\n",ave,max,min);
|
||||
mesg += "Histogram:";
|
||||
for (i = 0; i < 10; i++) mesg += fmt::format(" {}",histo[i]);
|
||||
mesg += "\n";
|
||||
|
||||
}
|
||||
}
|
||||
if (me == 0) utils::logmesg(lmp,mesg);
|
||||
}
|
||||
|
||||
if (neighflag) {
|
||||
if (me == 0) {
|
||||
if (screen) fprintf(screen,"\n");
|
||||
if (logfile) fprintf(logfile,"\n");
|
||||
}
|
||||
if (me == 0) utils::logmesg(lmp,"\n");
|
||||
|
||||
tmp = MAX(nneigh,nneighfull);
|
||||
double nall;
|
||||
@ -801,40 +582,19 @@ void Finish::end(int flag)
|
||||
}
|
||||
|
||||
if (me == 0) {
|
||||
if (screen) {
|
||||
if (nall < 2.0e9)
|
||||
fprintf(screen,
|
||||
"Total # of neighbors = %d\n",static_cast<int> (nall));
|
||||
else fprintf(screen,"Total # of neighbors = %g\n",nall);
|
||||
if (atom->natoms > 0)
|
||||
fprintf(screen,"Ave neighs/atom = %g\n",nall/atom->natoms);
|
||||
if (atom->molecular && atom->natoms > 0)
|
||||
fprintf(screen,"Ave special neighs/atom = %g\n",
|
||||
nspec_all/atom->natoms);
|
||||
fprintf(screen,"Neighbor list builds = " BIGINT_FORMAT "\n",
|
||||
neighbor->ncalls);
|
||||
if (neighbor->dist_check)
|
||||
fprintf(screen,"Dangerous builds = " BIGINT_FORMAT "\n",
|
||||
neighbor->ndanger);
|
||||
else fprintf(screen,"Dangerous builds not checked\n");
|
||||
}
|
||||
if (logfile) {
|
||||
if (nall < 2.0e9)
|
||||
fprintf(logfile,
|
||||
"Total # of neighbors = %d\n",static_cast<int> (nall));
|
||||
else fprintf(logfile,"Total # of neighbors = %g\n",nall);
|
||||
if (atom->natoms > 0)
|
||||
fprintf(logfile,"Ave neighs/atom = %g\n",nall/atom->natoms);
|
||||
if (atom->molecular && atom->natoms > 0)
|
||||
fprintf(logfile,"Ave special neighs/atom = %g\n",
|
||||
nspec_all/atom->natoms);
|
||||
fprintf(logfile,"Neighbor list builds = " BIGINT_FORMAT "\n",
|
||||
neighbor->ncalls);
|
||||
if (neighbor->dist_check)
|
||||
fprintf(logfile,"Dangerous builds = " BIGINT_FORMAT "\n",
|
||||
neighbor->ndanger);
|
||||
else fprintf(logfile,"Dangerous builds not checked\n");
|
||||
}
|
||||
std::string mesg;
|
||||
|
||||
mesg += fmt::format("Total # of neighbors = {}\n",static_cast<bigint>(nall));
|
||||
if (atom->natoms > 0)
|
||||
mesg += fmt::format("Ave neighs/atom = {}\n",nall/atom->natoms);
|
||||
if (atom->molecular && atom->natoms > 0)
|
||||
mesg += fmt::format("Ave special neighs/atom = {}\n",
|
||||
nspec_all/atom->natoms);
|
||||
mesg += fmt::format("Neighbor list builds = {}\n",neighbor->ncalls);
|
||||
if (neighbor->dist_check)
|
||||
mesg += fmt::format("Dangerous builds = {}\n",neighbor->ndanger);
|
||||
else mesg += "Dangerous builds not checked\n";
|
||||
utils::logmesg(lmp,mesg);
|
||||
}
|
||||
}
|
||||
|
||||
@ -921,23 +681,18 @@ void mpi_timings(const char *label, Timer *t, enum Timer::ttype tt,
|
||||
else
|
||||
time_sq = 0.0;
|
||||
|
||||
|
||||
if (me == 0) {
|
||||
tmp = time/time_loop*100.0;
|
||||
if (t->has_full()) {
|
||||
const char fmt[] = "%-8s|%- 12.5g|%- 12.5g|%- 12.5g|%6.1f |%6.1f |%6.2f\n";
|
||||
if (scr)
|
||||
fprintf(scr,fmt,label,time_min,time,time_max,time_sq,time_cpu,tmp);
|
||||
if (log)
|
||||
fprintf(log,fmt,label,time_min,time,time_max,time_sq,time_cpu,tmp);
|
||||
time_loop = 100.0/time_loop;
|
||||
} else {
|
||||
const char fmt[] = "%-8s|%- 12.5g|%- 12.5g|%- 12.5g|%6.1f |%6.2f\n";
|
||||
if (scr)
|
||||
fprintf(scr,fmt,label,time_min,time,time_max,time_sq,tmp);
|
||||
if (log)
|
||||
fprintf(log,fmt,label,time_min,time,time_max,time_sq,tmp);
|
||||
}
|
||||
std::string mesg;
|
||||
if (t->has_full())
|
||||
mesg = fmt::format("{:<8s}| {:<10.5g} | {:<10.5g} | {:<10.5g} |{:6.1f} |"
|
||||
"{:6.1f} |{:6.2f}\n",
|
||||
label,time_min,time,time_max,time_sq,time_cpu,tmp);
|
||||
else
|
||||
mesg = fmt::format("{:<8s}| {:<10.5g} | {:<10.5g} | {:<10.5g} |{:6.1f} |"
|
||||
"{:6.2f}\n",label,time_min,time,time_max,time_sq,tmp);
|
||||
if (scr) fputs(mesg.c_str(),scr);
|
||||
if (log) fputs(mesg.c_str(),log);
|
||||
}
|
||||
}
|
||||
|
||||
@ -947,7 +702,6 @@ void mpi_timings(const char *label, Timer *t, enum Timer::ttype tt,
|
||||
void omp_times(FixOMP *fix, const char *label, enum Timer::ttype which,
|
||||
const int nthreads,FILE *scr, FILE *log)
|
||||
{
|
||||
const char fmt[] = "%-8s|%- 12.5g|%- 12.5g|%- 12.5g|%6.1f |%6.2f\n";
|
||||
double time_min, time_max, time_avg, time_total, time_std;
|
||||
|
||||
time_min = 1.0e100;
|
||||
@ -973,10 +727,11 @@ void omp_times(FixOMP *fix, const char *label, enum Timer::ttype which,
|
||||
else
|
||||
time_std = 0.0;
|
||||
|
||||
if (scr) fprintf(scr,fmt,label,time_min,time_avg,time_max,time_std,
|
||||
time_avg/time_total*100.0);
|
||||
if (log) fprintf(log,fmt,label,time_min,time_avg,time_max,time_std,
|
||||
time_avg/time_total*100.0);
|
||||
std::string mesg = fmt::format("{:<8s}| {:10.5g} | {:10.5g} | {:10.5g} |"
|
||||
"{:6.1f} |{:6.2f}\n",label,time_min,time_avg,
|
||||
time_max,time_std,time_avg/time_total*100.0);
|
||||
if (scr) fputs(mesg.c_str(),scr);
|
||||
if (log) fputs(mesg.c_str(),log);
|
||||
}
|
||||
#endif
|
||||
|
||||
|
||||
@ -15,6 +15,7 @@
|
||||
#include <mpi.h>
|
||||
#include <cmath>
|
||||
#include <cstring>
|
||||
#include <string>
|
||||
#include "update.h"
|
||||
#include "force.h"
|
||||
#include "input.h"
|
||||
@ -25,6 +26,7 @@
|
||||
#include "comm.h"
|
||||
#include "timer.h"
|
||||
#include "error.h"
|
||||
#include "fmt/format.h"
|
||||
|
||||
using namespace LAMMPS_NS;
|
||||
using namespace FixConst;
|
||||
@ -224,15 +226,13 @@ void FixHalt::end_of_step()
|
||||
// soft/continue halt -> trigger timer to break from run loop
|
||||
// print message with ID of fix halt in case multiple instances
|
||||
|
||||
char str[128];
|
||||
sprintf(str,"Fix halt condition for fix-id %s met on step "
|
||||
BIGINT_FORMAT " with value %g",
|
||||
id, update->ntimestep, attvalue);
|
||||
|
||||
std::string message = fmt::format("Fix halt condition for fix-id {} met on "
|
||||
"step {} with value {}",
|
||||
id, update->ntimestep, attvalue);
|
||||
if (eflag == HARD) {
|
||||
error->all(FLERR,str);
|
||||
error->all(FLERR,message);
|
||||
} else if (eflag == SOFT || eflag == CONTINUE) {
|
||||
if (comm->me == 0 && msgflag == YESMSG) error->message(FLERR,str);
|
||||
if (comm->me == 0 && msgflag == YESMSG) error->message(FLERR,message);
|
||||
timer->force_timeout();
|
||||
}
|
||||
}
|
||||
|
||||
@ -1026,7 +1026,7 @@ FILE *Force::open_potential(const char *name, int *auto_convert)
|
||||
}
|
||||
|
||||
if (auto_convert == nullptr) {
|
||||
if (units != unit_style) {
|
||||
if (!units.empty() && (units != unit_style)) {
|
||||
error->one(FLERR, fmt::format("Potential file {} requires {} units "
|
||||
"but {} units are in use", name, units,
|
||||
unit_style));
|
||||
|
||||
@ -15,6 +15,7 @@
|
||||
#include <mpi.h>
|
||||
#include <cmath>
|
||||
#include <cstring>
|
||||
#include <string>
|
||||
#include <utility>
|
||||
#include "domain.h"
|
||||
#include "atom.h"
|
||||
@ -32,6 +33,7 @@
|
||||
#include "memory.h"
|
||||
#include "error.h"
|
||||
#include "utils.h"
|
||||
#include "fmt/format.h"
|
||||
|
||||
#include <map>
|
||||
|
||||
@ -123,11 +125,9 @@ void Group::assign(int narg, char **arg)
|
||||
for (i = 0; i < nlocal; i++) mask[i] &= bits;
|
||||
|
||||
if (dynamic[igroup]) {
|
||||
int n = strlen("GROUP_") + strlen(names[igroup]) + 1;
|
||||
char *fixID = new char[n];
|
||||
sprintf(fixID,"GROUP_%s",names[igroup]);
|
||||
modify->delete_fix(fixID);
|
||||
delete [] fixID;
|
||||
std::string fixID = "GROUP_";
|
||||
fixID += names[igroup];
|
||||
modify->delete_fix(fixID.c_str());
|
||||
}
|
||||
|
||||
delete [] names[igroup];
|
||||
@ -492,27 +492,23 @@ void Group::assign(int narg, char **arg)
|
||||
// if group is already dynamic, delete existing FixGroup
|
||||
|
||||
if (dynamic[igroup]) {
|
||||
int n = strlen("GROUP_") + strlen(names[igroup]) + 1;
|
||||
char *fixID = new char[n];
|
||||
sprintf(fixID,"GROUP_%s",names[igroup]);
|
||||
modify->delete_fix(fixID);
|
||||
delete [] fixID;
|
||||
std::string fixID = "GROUP_";
|
||||
fixID += names[igroup];
|
||||
modify->delete_fix(fixID.c_str());
|
||||
}
|
||||
|
||||
dynamic[igroup] = 1;
|
||||
|
||||
int n = strlen("GROUP_") + strlen(names[igroup]) + 1;
|
||||
char *fixID = new char[n];
|
||||
sprintf(fixID,"GROUP_%s",names[igroup]);
|
||||
std::string fixID = "GROUP_";
|
||||
fixID += names[igroup];
|
||||
|
||||
char **newarg = new char*[narg];
|
||||
newarg[0] = fixID;
|
||||
newarg[0] = (char *)fixID.c_str();
|
||||
newarg[1] = arg[2];
|
||||
newarg[2] = (char *) "GROUP";
|
||||
for (int i = 3; i < narg; i++) newarg[i] = arg[i];
|
||||
modify->add_fix(narg,newarg);
|
||||
delete [] newarg;
|
||||
delete [] fixID;
|
||||
|
||||
// style = static
|
||||
// remove dynamic FixGroup if necessary
|
||||
@ -522,11 +518,9 @@ void Group::assign(int narg, char **arg)
|
||||
if (narg != 2) error->all(FLERR,"Illegal group command");
|
||||
|
||||
if (dynamic[igroup]) {
|
||||
int n = strlen("GROUP_") + strlen(names[igroup]) + 1;
|
||||
char *fixID = new char[n];
|
||||
sprintf(fixID,"GROUP_%s",names[igroup]);
|
||||
modify->delete_fix(fixID);
|
||||
delete [] fixID;
|
||||
std::string fixID = "GROUP_";
|
||||
fixID += names[igroup];
|
||||
modify->delete_fix(fixID.c_str());
|
||||
}
|
||||
|
||||
dynamic[igroup] = 0;
|
||||
@ -546,15 +540,10 @@ void Group::assign(int narg, char **arg)
|
||||
MPI_Allreduce(&rlocal,&all,1,MPI_DOUBLE,MPI_SUM,world);
|
||||
|
||||
if (me == 0) {
|
||||
if (dynamic[igroup]) {
|
||||
if (screen) fprintf(screen,"dynamic group %s defined\n",names[igroup]);
|
||||
if (logfile) fprintf(logfile,"dynamic group %s defined\n",names[igroup]);
|
||||
} else {
|
||||
if (screen)
|
||||
fprintf(screen,"%.15g atoms in group %s\n",all,names[igroup]);
|
||||
if (logfile)
|
||||
fprintf(logfile,"%.15g atoms in group %s\n",all,names[igroup]);
|
||||
}
|
||||
if (dynamic[igroup])
|
||||
utils::logmesg(lmp,fmt::format("dynamic group {} defined\n",names[igroup]));
|
||||
else
|
||||
utils::logmesg(lmp,fmt::format("{:.15g} atoms in group {}\n",all,names[igroup]));
|
||||
}
|
||||
}
|
||||
|
||||
|
||||
12
src/info.cpp
12
src/info.cpp
@ -848,16 +848,12 @@ bool Info::is_active(const char *category, const char *name)
|
||||
|
||||
if (!match && lmp->suffix_enable) {
|
||||
if (lmp->suffix) {
|
||||
char *name_w_suffix = new char [len + 2 + strlen(lmp->suffix)];
|
||||
sprintf(name_w_suffix,"%s/%s",name,lmp->suffix);
|
||||
if (strcmp(style,name_w_suffix) == 0) match = 1;
|
||||
delete[] name_w_suffix;
|
||||
std::string name_w_suffix = name + std::string("/") + lmp->suffix;
|
||||
if (name_w_suffix == style) match = 1;
|
||||
}
|
||||
if (!match && lmp->suffix2) {
|
||||
char *name_w_suffix = new char [len + 2 + strlen(lmp->suffix2)];
|
||||
sprintf(name_w_suffix,"%s/%s",name,lmp->suffix2);
|
||||
if (strcmp(style,name_w_suffix) == 0) match = 1;
|
||||
delete[] name_w_suffix;
|
||||
std::string name_w_suffix = name + std::string("/") + lmp->suffix2;
|
||||
if (name_w_suffix == style) match = 1;
|
||||
}
|
||||
}
|
||||
return match ? true : false;
|
||||
|
||||
@ -227,11 +227,8 @@ void Input::file()
|
||||
|
||||
// execute the command
|
||||
|
||||
if (execute_command()) {
|
||||
char *str = new char[maxline+32];
|
||||
sprintf(str,"Unknown command: %s",line);
|
||||
error->all(FLERR,str);
|
||||
}
|
||||
if (execute_command())
|
||||
error->all(FLERR,fmt::format("Unknown command: {}",line));
|
||||
}
|
||||
}
|
||||
|
||||
@ -1246,10 +1243,10 @@ void Input::quit()
|
||||
|
||||
char *shell_failed_message(const char* cmd, int errnum)
|
||||
{
|
||||
const char *errmsg = strerror(errnum);
|
||||
int len = strlen(cmd)+strlen(errmsg)+64;
|
||||
char *msg = new char[len];
|
||||
sprintf(msg,"Shell command '%s' failed with error '%s'", cmd, errmsg);
|
||||
std::string errmsg = fmt::format("Shell command '{}' failed with error '{}'",
|
||||
cmd, strerror(errnum));
|
||||
char *msg = new char[errmsg.size()+1];
|
||||
strcpy(msg, errmsg.c_str());
|
||||
return msg;
|
||||
}
|
||||
|
||||
|
||||
@ -16,6 +16,7 @@
|
||||
#include <cmath>
|
||||
#include <cstdlib>
|
||||
#include <cstring>
|
||||
#include <string>
|
||||
#include "atom.h"
|
||||
#include "comm.h"
|
||||
#include "force.h"
|
||||
@ -25,6 +26,7 @@
|
||||
#include "error.h"
|
||||
#include "suffix.h"
|
||||
#include "domain.h"
|
||||
#include "fmt/format.h"
|
||||
|
||||
using namespace LAMMPS_NS;
|
||||
|
||||
@ -307,10 +309,10 @@ void KSpace::qsum_qsq(int warning_flag)
|
||||
// so issue warning or error
|
||||
|
||||
if (fabs(qsum) > SMALL) {
|
||||
char str[128];
|
||||
sprintf(str,"System is not charge neutral, net charge = %g",qsum);
|
||||
if (!warn_nonneutral) error->all(FLERR,str);
|
||||
if (warn_nonneutral == 1 && comm->me == 0) error->warning(FLERR,str);
|
||||
std::string message = fmt::format("System is not charge neutral, net "
|
||||
"charge = {}",qsum);
|
||||
if (!warn_nonneutral) error->all(FLERR,message);
|
||||
if (warn_nonneutral == 1 && comm->me == 0) error->warning(FLERR,message);
|
||||
warn_nonneutral = 2;
|
||||
}
|
||||
}
|
||||
@ -324,12 +326,10 @@ double KSpace::estimate_table_accuracy(double q2_over_sqrt, double spr)
|
||||
double table_accuracy = 0.0;
|
||||
int nctb = force->pair->ncoultablebits;
|
||||
if (comm->me == 0) {
|
||||
char str[128];
|
||||
if (nctb)
|
||||
sprintf(str," using %d-bit tables for long-range coulomb",nctb);
|
||||
error->message(FLERR,fmt::format(" using {}-bit tables for long-range coulomb",nctb));
|
||||
else
|
||||
sprintf(str," using polynomial approximation for long-range coulomb");
|
||||
error->message(FLERR,str);
|
||||
error->message(FLERR," using polynomial approximation for long-range coulomb");
|
||||
}
|
||||
|
||||
if (nctb) {
|
||||
|
||||
@ -667,15 +667,12 @@ LAMMPS::~LAMMPS()
|
||||
|
||||
double totalclock = MPI_Wtime() - initclock;
|
||||
if ((me == 0) && (screen || logfile)) {
|
||||
char outtime[128];
|
||||
int seconds = fmod(totalclock,60.0);
|
||||
totalclock = (totalclock - seconds) / 60.0;
|
||||
int minutes = fmod(totalclock,60.0);
|
||||
int hours = (totalclock - minutes) / 60.0;
|
||||
sprintf(outtime,"Total wall time: "
|
||||
"%d:%02d:%02d\n", hours, minutes, seconds);
|
||||
if (screen) fputs(outtime,screen);
|
||||
if (logfile) fputs(outtime,logfile);
|
||||
utils::logmesg(this,fmt::format("Total wall time: {}:{:02d}:{:02d}\n",
|
||||
hours, minutes, seconds));
|
||||
}
|
||||
|
||||
if (universe->nworlds == 1) {
|
||||
|
||||
@ -21,6 +21,8 @@
|
||||
#include "force.h"
|
||||
#include "memory.h"
|
||||
#include "error.h"
|
||||
#include "utils.h"
|
||||
#include "fmt/format.h"
|
||||
|
||||
using namespace LAMMPS_NS;
|
||||
|
||||
@ -301,14 +303,9 @@ Lattice::Lattice(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp)
|
||||
|
||||
// print lattice spacings
|
||||
|
||||
if (comm->me == 0) {
|
||||
if (screen)
|
||||
fprintf(screen,"Lattice spacing in x,y,z = %g %g %g\n",
|
||||
xlattice,ylattice,zlattice);
|
||||
if (logfile)
|
||||
fprintf(logfile,"Lattice spacing in x,y,z = %g %g %g\n",
|
||||
xlattice,ylattice,zlattice);
|
||||
}
|
||||
if (comm->me == 0)
|
||||
utils::logmesg(lmp,fmt::format("Lattice spacing in x,y,z = {} {} {}\n",
|
||||
xlattice,ylattice,zlattice));
|
||||
}
|
||||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
@ -210,8 +210,8 @@ void Min::init()
|
||||
void Min::setup(int flag)
|
||||
{
|
||||
if (comm->me == 0 && screen) {
|
||||
fprintf(screen,"Setting up %s style minimization ...\n",
|
||||
update->minimize_style);
|
||||
fmt::print(screen,"Setting up {} style minimization ...\n",
|
||||
update->minimize_style);
|
||||
if (flag) {
|
||||
fmt::print(screen," Unit style : {}\n", update->unit_style);
|
||||
fmt::print(screen," Current step : {}\n", update->ntimestep);
|
||||
|
||||
112
src/modify.cpp
112
src/modify.cpp
@ -13,6 +13,7 @@
|
||||
|
||||
#include "modify.h"
|
||||
#include <cstring>
|
||||
#include <string>
|
||||
#include "style_compute.h"
|
||||
#include "style_fix.h"
|
||||
#include "atom.h"
|
||||
@ -836,18 +837,17 @@ void Modify::add_fix(int narg, char **arg, int trysuffix)
|
||||
int match = 0;
|
||||
if (strcmp(arg[2],fix[ifix]->style) == 0) match = 1;
|
||||
if (!match && trysuffix && lmp->suffix_enable) {
|
||||
char estyle[256];
|
||||
if (lmp->suffix) {
|
||||
sprintf(estyle,"%s/%s",arg[2],lmp->suffix);
|
||||
if (strcmp(estyle,fix[ifix]->style) == 0) match = 1;
|
||||
std::string estyle = arg[2] + std::string("/") + lmp->suffix;
|
||||
if (estyle == fix[ifix]->style) match = 1;
|
||||
}
|
||||
if (lmp->suffix2) {
|
||||
sprintf(estyle,"%s/%s",arg[2],lmp->suffix2);
|
||||
if (strcmp(estyle,fix[ifix]->style) == 0) match = 1;
|
||||
std::string estyle = arg[2] + std::string("/") + lmp->suffix2;
|
||||
if (estyle == fix[ifix]->style) match = 1;
|
||||
}
|
||||
}
|
||||
if (!match) error->all(FLERR,
|
||||
"Replacing a fix, but new style != old style");
|
||||
if (!match)
|
||||
error->all(FLERR,"Replacing a fix, but new style != old style");
|
||||
|
||||
if (fix[ifix]->igroup != igroup && comm->me == 0)
|
||||
error->warning(FLERR,"Replacing a fix, but new group != old group");
|
||||
@ -870,26 +870,24 @@ void Modify::add_fix(int narg, char **arg, int trysuffix)
|
||||
|
||||
if (trysuffix && lmp->suffix_enable) {
|
||||
if (lmp->suffix) {
|
||||
int n = strlen(arg[2])+strlen(lmp->suffix)+2;
|
||||
char *estyle = new char[n];
|
||||
sprintf(estyle,"%s/%s",arg[2],lmp->suffix);
|
||||
std::string estyle = arg[2] + std::string("/") + lmp->suffix;
|
||||
if (fix_map->find(estyle) != fix_map->end()) {
|
||||
FixCreator fix_creator = (*fix_map)[estyle];
|
||||
fix[ifix] = fix_creator(lmp,narg,arg);
|
||||
delete[] fix[ifix]->style;
|
||||
fix[ifix]->style = estyle;
|
||||
} else delete[] estyle;
|
||||
fix[ifix]->style = new char[estyle.size()+1];
|
||||
strcpy(fix[ifix]->style,estyle.c_str());
|
||||
}
|
||||
}
|
||||
if (fix[ifix] == NULL && lmp->suffix2) {
|
||||
int n = strlen(arg[2])+strlen(lmp->suffix2)+2;
|
||||
char *estyle = new char[n];
|
||||
sprintf(estyle,"%s/%s",arg[2],lmp->suffix2);
|
||||
std::string estyle = arg[2] + std::string("/") + lmp->suffix2;
|
||||
if (fix_map->find(estyle) != fix_map->end()) {
|
||||
FixCreator fix_creator = (*fix_map)[estyle];
|
||||
fix[ifix] = fix_creator(lmp,narg,arg);
|
||||
delete[] fix[ifix]->style;
|
||||
fix[ifix]->style = estyle;
|
||||
} else delete[] estyle;
|
||||
fix[ifix]->style = new char[estyle.size()+1];
|
||||
strcpy(fix[ifix]->style,estyle.c_str());
|
||||
}
|
||||
}
|
||||
}
|
||||
|
||||
@ -910,16 +908,10 @@ void Modify::add_fix(int narg, char **arg, int trysuffix)
|
||||
fix[ifix]->restart(state_restart_global[i]);
|
||||
used_restart_global[i] = 1;
|
||||
fix[ifix]->restart_reset = 1;
|
||||
if (comm->me == 0) {
|
||||
if (screen)
|
||||
fprintf(screen,"Resetting global fix info from restart file:\n");
|
||||
if (logfile)
|
||||
fprintf(logfile,"Resetting global fix info from restart file:\n");
|
||||
if (screen) fprintf(screen," fix style: %s, fix ID: %s\n",
|
||||
fix[ifix]->style,fix[ifix]->id);
|
||||
if (logfile) fprintf(logfile," fix style: %s, fix ID: %s\n",
|
||||
fix[ifix]->style,fix[ifix]->id);
|
||||
}
|
||||
if (comm->me == 0)
|
||||
utils::logmesg(lmp,fmt::format("Resetting global fix info from restart file:\n"
|
||||
" fix style: {}, fix ID: {}\n",
|
||||
fix[ifix]->style,fix[ifix]->id));
|
||||
}
|
||||
|
||||
// check if Fix is in restart_peratom list
|
||||
@ -932,16 +924,10 @@ void Modify::add_fix(int narg, char **arg, int trysuffix)
|
||||
for (int j = 0; j < atom->nlocal; j++)
|
||||
fix[ifix]->unpack_restart(j,index_restart_peratom[i]);
|
||||
fix[ifix]->restart_reset = 1;
|
||||
if (comm->me == 0) {
|
||||
if (screen)
|
||||
fprintf(screen,"Resetting peratom fix info from restart file:\n");
|
||||
if (logfile)
|
||||
fprintf(logfile,"Resetting peratom fix info from restart file:\n");
|
||||
if (screen) fprintf(screen," fix style: %s, fix ID: %s\n",
|
||||
fix[ifix]->style,fix[ifix]->id);
|
||||
if (logfile) fprintf(logfile," fix style: %s, fix ID: %s\n",
|
||||
fix[ifix]->style,fix[ifix]->id);
|
||||
}
|
||||
if (comm->me == 0)
|
||||
utils::logmesg(lmp,fmt::format("Resetting peratom fix info from restart file:\n"
|
||||
" fix style: {}, fix ID: {}\n",
|
||||
fix[ifix]->style,fix[ifix]->id));
|
||||
}
|
||||
|
||||
// increment nfix (if new)
|
||||
@ -1164,7 +1150,7 @@ int Modify::check_rigid_list_overlap(int *select)
|
||||
|
||||
int n = 0;
|
||||
for (int ifix = 0; ifix < nfix; ifix++) {
|
||||
if (strncmp("rigid",fix[ifix]->style,5) == 0) {
|
||||
if (utils::strmatch(fix[ifix]->style,"^rigid")) {
|
||||
const int * const body = (const int *)fix[ifix]->extract("body",dim);
|
||||
if ((body == NULL) || (dim != 1)) break;
|
||||
|
||||
@ -1209,26 +1195,24 @@ void Modify::add_compute(int narg, char **arg, int trysuffix)
|
||||
|
||||
if (trysuffix && lmp->suffix_enable) {
|
||||
if (lmp->suffix) {
|
||||
int n = strlen(arg[2])+strlen(lmp->suffix)+2;
|
||||
char *estyle = new char[n];
|
||||
sprintf(estyle,"%s/%s",arg[2],lmp->suffix);
|
||||
std::string estyle = arg[2] + std::string("/") + lmp->suffix;
|
||||
if (compute_map->find(estyle) != compute_map->end()) {
|
||||
ComputeCreator compute_creator = (*compute_map)[estyle];
|
||||
compute[ncompute] = compute_creator(lmp,narg,arg);
|
||||
delete[] compute[ncompute]->style;
|
||||
compute[ncompute]->style = estyle;
|
||||
} else delete[] estyle;
|
||||
compute[ncompute]->style = new char[estyle.size()+1];
|
||||
strcpy(compute[ncompute]->style,estyle.c_str());
|
||||
}
|
||||
}
|
||||
if (compute[ncompute] == NULL && lmp->suffix2) {
|
||||
int n = strlen(arg[2])+strlen(lmp->suffix2)+2;
|
||||
char *estyle = new char[n];
|
||||
sprintf(estyle,"%s/%s",arg[2],lmp->suffix2);
|
||||
std::string estyle = arg[2] + std::string("/") + lmp->suffix2;
|
||||
if (compute_map->find(estyle) != compute_map->end()) {
|
||||
ComputeCreator compute_creator = (*compute_map)[estyle];
|
||||
compute[ncompute] = compute_creator(lmp,narg,arg);
|
||||
delete[] compute[ncompute]->style;
|
||||
compute[ncompute]->style = estyle;
|
||||
} else delete[] estyle;
|
||||
compute[ncompute]->style = new char[estyle.size()+1];
|
||||
strcpy(compute[ncompute]->style,estyle.c_str());
|
||||
}
|
||||
}
|
||||
}
|
||||
|
||||
@ -1509,21 +1493,13 @@ void Modify::restart_deallocate(int flag)
|
||||
for (i = 0; i < nfix_restart_global; i++)
|
||||
if (used_restart_global[i] == 0) break;
|
||||
if (i == nfix_restart_global) {
|
||||
if (screen)
|
||||
fprintf(screen,"All restart file global fix info "
|
||||
"was re-assigned\n");
|
||||
if (logfile)
|
||||
fprintf(logfile,"All restart file global fix info "
|
||||
"was re-assigned\n");
|
||||
utils::logmesg(lmp,"All restart file global fix info was re-assigned\n");
|
||||
} else {
|
||||
if (screen) fprintf(screen,"Unused restart file global fix info:\n");
|
||||
if (logfile) fprintf(logfile,"Unused restart file global fix info:\n");
|
||||
utils::logmesg(lmp,"Unused restart file global fix info:\n");
|
||||
for (i = 0; i < nfix_restart_global; i++) {
|
||||
if (used_restart_global[i]) continue;
|
||||
if (screen) fprintf(screen," fix style: %s, fix ID: %s\n",
|
||||
style_restart_global[i],id_restart_global[i]);
|
||||
if (logfile) fprintf(logfile," fix style: %s, fix ID: %s\n",
|
||||
style_restart_global[i],id_restart_global[i]);
|
||||
utils::logmesg(lmp,fmt::format(" fix style: {}, fix ID: {}\n",
|
||||
style_restart_global[i],id_restart_global[i]));
|
||||
}
|
||||
}
|
||||
}
|
||||
@ -1545,21 +1521,13 @@ void Modify::restart_deallocate(int flag)
|
||||
for (i = 0; i < nfix_restart_peratom; i++)
|
||||
if (used_restart_peratom[i] == 0) break;
|
||||
if (i == nfix_restart_peratom) {
|
||||
if (screen)
|
||||
fprintf(screen,"All restart file peratom fix info "
|
||||
"was re-assigned\n");
|
||||
if (logfile)
|
||||
fprintf(logfile,"All restart file peratom fix info "
|
||||
"was re-assigned\n");
|
||||
utils::logmesg(lmp,"All restart file peratom fix info was re-assigned\n");
|
||||
} else {
|
||||
if (screen) fprintf(screen,"Unused restart file peratom fix info:\n");
|
||||
if (logfile) fprintf(logfile,"Unused restart file peratom fix info:\n");
|
||||
utils::logmesg(lmp,"Unused restart file peratom fix info:\n");
|
||||
for (i = 0; i < nfix_restart_peratom; i++) {
|
||||
if (used_restart_peratom[i]) continue;
|
||||
if (screen) fprintf(screen," fix style: %s, fix ID: %s\n",
|
||||
style_restart_peratom[i],id_restart_peratom[i]);
|
||||
if (logfile) fprintf(logfile," fix style: %s, fix ID: %s\n",
|
||||
style_restart_peratom[i],id_restart_peratom[i]);
|
||||
utils::logmesg(lmp,fmt::format(" fix style: {}, fix ID: {}\n",
|
||||
style_restart_peratom[i],id_restart_peratom[i]));
|
||||
}
|
||||
}
|
||||
}
|
||||
|
||||
@ -146,24 +146,17 @@ Molecule::Molecule(LAMMPS *lmp, int narg, char **arg, int &index) :
|
||||
|
||||
// stats
|
||||
|
||||
if (me == 0) {
|
||||
if (screen)
|
||||
fprintf(screen,"Read molecule template %s:\n %d molecules\n"
|
||||
" %d atoms with max type %d\n %d bonds with max type %d\n"
|
||||
" %d angles with max type %d\n %d dihedrals with max type %d\n"
|
||||
" %d impropers with max type %d\n",
|
||||
id,nmolecules,natoms,ntypes,
|
||||
nbonds,nbondtypes,nangles,nangletypes,
|
||||
ndihedrals,ndihedraltypes,nimpropers,nimpropertypes);
|
||||
if (logfile)
|
||||
fprintf(logfile,"Read molecule template %s:\n %d molecules\n"
|
||||
" %d atoms with max type %d\n %d bonds with max type %d\n"
|
||||
" %d angles with max type %d\n %d dihedrals with max type %d\n"
|
||||
" %d impropers with max type %d\n",
|
||||
id,nmolecules,natoms,ntypes,
|
||||
nbonds,nbondtypes,nangles,nangletypes,
|
||||
ndihedrals,ndihedraltypes,nimpropers,nimpropertypes);
|
||||
}
|
||||
if (me == 0)
|
||||
utils::logmesg(lmp,fmt::format("Read molecule template {}:\n"
|
||||
" {} molecules\n"
|
||||
" {} atoms with max type {}\n"
|
||||
" {} bonds with max type {}\n"
|
||||
" {} angles with max type {}\n"
|
||||
" {} dihedrals with max type {}\n"
|
||||
" {} impropers with max type {}\n",
|
||||
id,nmolecules,natoms,ntypes,
|
||||
nbonds,nbondtypes,nangles,nangletypes,
|
||||
ndihedrals,ndihedraltypes,nimpropers,nimpropertypes));
|
||||
}
|
||||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
184
src/neighbor.cpp
184
src/neighbor.cpp
@ -47,6 +47,7 @@
|
||||
#include "memory.h"
|
||||
#include "error.h"
|
||||
#include "utils.h"
|
||||
#include "fmt/format.h"
|
||||
|
||||
using namespace LAMMPS_NS;
|
||||
using namespace NeighConst;
|
||||
@ -1439,7 +1440,6 @@ void Neighbor::print_pairwise_info()
|
||||
{
|
||||
int i,m;
|
||||
NeighRequest *rq;
|
||||
FILE *out;
|
||||
|
||||
const double cutghost = MAX(cutneighmax,comm->cutghostuser);
|
||||
|
||||
@ -1461,110 +1461,90 @@ void Neighbor::print_pairwise_info()
|
||||
else nperpetual++;
|
||||
}
|
||||
|
||||
for (m = 0; m < 2; m++) {
|
||||
if (m == 0) out = screen;
|
||||
else out = logfile;
|
||||
std::string out = "Neighbor list info ...\n";
|
||||
out += fmt::format(" update every {} steps, delay {} steps, check {}\n",
|
||||
every,delay,dist_check ? "yes" : "no");
|
||||
out += fmt::format(" max neighbors/atom: {}, page size: {}\n",
|
||||
oneatom, pgsize);
|
||||
out += fmt::format(" master list distance cutoff = {}\n",cutneighmax);
|
||||
out += fmt::format(" ghost atom cutoff = {}\n",cutghost);
|
||||
if (style != Neighbor::NSQ)
|
||||
out += fmt::format(" binsize = {}, bins = {} {} {}\n",binsize,
|
||||
ceil(bbox[0]/binsize), ceil(bbox[1]/binsize),
|
||||
ceil(bbox[2]/binsize));
|
||||
|
||||
if (out) {
|
||||
fprintf(out,"Neighbor list info ...\n");
|
||||
fprintf(out," update every %d steps, delay %d steps, check %s\n",
|
||||
every,delay,dist_check ? "yes" : "no");
|
||||
fprintf(out," max neighbors/atom: %d, page size: %d\n",
|
||||
oneatom, pgsize);
|
||||
fprintf(out," master list distance cutoff = %g\n",cutneighmax);
|
||||
fprintf(out," ghost atom cutoff = %g\n",cutghost);
|
||||
if (style != Neighbor::NSQ)
|
||||
fprintf(out," binsize = %g, bins = %g %g %g\n",binsize,
|
||||
ceil(bbox[0]/binsize), ceil(bbox[1]/binsize),
|
||||
ceil(bbox[2]/binsize));
|
||||
out += fmt::format(" {} neighbor lists, perpetual/occasional/extra = {} {} {}\n",
|
||||
nlist,nperpetual,noccasional,nextra);
|
||||
|
||||
fprintf(out," %d neighbor lists, "
|
||||
"perpetual/occasional/extra = %d %d %d\n",
|
||||
nlist,nperpetual,noccasional,nextra);
|
||||
|
||||
for (i = 0; i < nlist; i++) {
|
||||
rq = requests[i];
|
||||
if (rq->pair) {
|
||||
char *pname = force->pair_match_ptr((Pair *) rq->requestor);
|
||||
fprintf(out," (%d) pair %s",i+1,pname);
|
||||
} else if (rq->fix) {
|
||||
fprintf(out," (%d) fix %s",i+1,((Fix *) rq->requestor)->style);
|
||||
} else if (rq->compute) {
|
||||
fprintf(out," (%d) compute %s",i+1,
|
||||
((Compute *) rq->requestor)->style);
|
||||
} else if (rq->command) {
|
||||
fprintf(out," (%d) command %s",i+1,rq->command_style);
|
||||
} else if (rq->neigh) {
|
||||
fprintf(out," (%d) neighbor class addition",i+1);
|
||||
}
|
||||
|
||||
if (rq->occasional) fprintf(out,", occasional");
|
||||
else fprintf(out,", perpetual");
|
||||
|
||||
// order these to get single output of most relevant
|
||||
|
||||
if (rq->copy)
|
||||
fprintf(out,", copy from (%d)",rq->copylist+1);
|
||||
else if (rq->halffull)
|
||||
fprintf(out,", half/full from (%d)",rq->halffulllist+1);
|
||||
else if (rq->skip)
|
||||
fprintf(out,", skip from (%d)",rq->skiplist+1);
|
||||
|
||||
fprintf(out,"\n");
|
||||
|
||||
// list of neigh list attributes
|
||||
|
||||
fprintf(out," attributes: ");
|
||||
if (rq->half) fprintf(out,"half");
|
||||
else if (rq->full) fprintf(out,"full");
|
||||
|
||||
if (rq->newton == 0) {
|
||||
if (force->newton_pair) fprintf(out,", newton on");
|
||||
else fprintf(out,", newton off");
|
||||
} else if (rq->newton == 1) fprintf(out,", newton on");
|
||||
else if (rq->newton == 2) fprintf(out,", newton off");
|
||||
|
||||
if (rq->ghost) fprintf(out,", ghost");
|
||||
if (rq->size) fprintf(out,", size");
|
||||
if (rq->history) fprintf(out,", history");
|
||||
if (rq->granonesided) fprintf(out,", onesided");
|
||||
if (rq->respamiddle) fprintf(out,", respa outer/middle/inner");
|
||||
else if (rq->respainner) fprintf(out,", respa outer/inner");
|
||||
if (rq->bond) fprintf(out,", bond");
|
||||
if (rq->omp) fprintf(out,", omp");
|
||||
if (rq->intel) fprintf(out,", intel");
|
||||
if (rq->kokkos_device) fprintf(out,", kokkos_device");
|
||||
if (rq->kokkos_host) fprintf(out,", kokkos_host");
|
||||
if (rq->ssa) fprintf(out,", ssa");
|
||||
if (rq->cut) fprintf(out,", cut %g",rq->cutoff);
|
||||
if (rq->off2on) fprintf(out,", off2on");
|
||||
fprintf(out,"\n");
|
||||
|
||||
fprintf(out," ");
|
||||
if (lists[i]->pair_method == 0) fprintf(out,"pair build: none\n");
|
||||
else fprintf(out,"pair build: %s\n",pairnames[lists[i]->pair_method-1]);
|
||||
|
||||
fprintf(out," ");
|
||||
if (lists[i]->stencil_method == 0) fprintf(out,"stencil: none\n");
|
||||
else fprintf(out,"stencil: %s\n",
|
||||
stencilnames[lists[i]->stencil_method-1]);
|
||||
|
||||
fprintf(out," ");
|
||||
if (lists[i]->bin_method == 0) fprintf(out,"bin: none\n");
|
||||
else fprintf(out,"bin: %s\n",binnames[lists[i]->bin_method-1]);
|
||||
}
|
||||
|
||||
/*
|
||||
fprintf(out," %d stencil methods\n",nstencil);
|
||||
for (i = 0; i < nstencil; i++)
|
||||
fprintf(out," (%d) %s\n",
|
||||
i+1,stencilnames[neigh_stencil[i]->istyle-1]);
|
||||
|
||||
fprintf(out," %d bin methods\n",nbin);
|
||||
for (i = 0; i < nbin; i++)
|
||||
fprintf(out," (%d) %s\n",i+1,binnames[neigh_bin[i]->istyle-1]);
|
||||
*/
|
||||
for (i = 0; i < nlist; i++) {
|
||||
rq = requests[i];
|
||||
if (rq->pair) {
|
||||
char *pname = force->pair_match_ptr((Pair *) rq->requestor);
|
||||
out += fmt::format(" ({}) pair {}",i+1,pname);
|
||||
} else if (rq->fix) {
|
||||
out += fmt::format(" ({}) fix {}",i+1,((Fix *) rq->requestor)->style);
|
||||
} else if (rq->compute) {
|
||||
out += fmt::format(" ({}) compute {}",i+1,((Compute *) rq->requestor)->style);
|
||||
} else if (rq->command) {
|
||||
out += fmt::format(" ({}) command {}",i+1,rq->command_style);
|
||||
} else if (rq->neigh) {
|
||||
out += fmt::format(" ({}) neighbor class addition",i+1);
|
||||
}
|
||||
|
||||
if (rq->occasional) out += ", occasional";
|
||||
else out += ", perpetual";
|
||||
|
||||
// order these to get single output of most relevant
|
||||
|
||||
if (rq->copy)
|
||||
out += fmt::format(", copy from ({})",rq->copylist+1);
|
||||
else if (rq->halffull)
|
||||
out += fmt::format(", half/full from ({})",rq->halffulllist+1);
|
||||
else if (rq->skip)
|
||||
out += fmt::format(", skip from ({})",rq->skiplist+1);
|
||||
out += "\n";
|
||||
|
||||
// list of neigh list attributes
|
||||
|
||||
out += " attributes: ";
|
||||
if (rq->half) out += "half";
|
||||
else if (rq->full) out += "full";
|
||||
|
||||
if (rq->newton == 0) {
|
||||
if (force->newton_pair) out += ", newton on";
|
||||
else out += ", newton off";
|
||||
} else if (rq->newton == 1) out += ", newton on";
|
||||
else if (rq->newton == 2) out += ", newton off";
|
||||
|
||||
if (rq->ghost) out += ", ghost";
|
||||
if (rq->size) out += ", size";
|
||||
if (rq->history) out += ", history";
|
||||
if (rq->granonesided) out += ", onesided";
|
||||
if (rq->respamiddle) out += ", respa outer/middle/inner";
|
||||
else if (rq->respainner) out += ", respa outer/inner";
|
||||
if (rq->bond) out += ", bond";
|
||||
if (rq->omp) out += ", omp";
|
||||
if (rq->intel) out += ", intel";
|
||||
if (rq->kokkos_device) out += ", kokkos_device";
|
||||
if (rq->kokkos_host) out += ", kokkos_host";
|
||||
if (rq->ssa) out += ", ssa";
|
||||
if (rq->cut) out += fmt::format(", cut {}",rq->cutoff);
|
||||
if (rq->off2on) out += ", off2on";
|
||||
out += "\n";
|
||||
|
||||
out += " ";
|
||||
if (lists[i]->pair_method == 0) out += "pair build: none\n";
|
||||
else out += fmt::format("pair build: {}\n",pairnames[lists[i]->pair_method-1]);
|
||||
|
||||
out += " ";
|
||||
if (lists[i]->stencil_method == 0) out += "stencil: none\n";
|
||||
else out += fmt::format("stencil: {}\n",stencilnames[lists[i]->stencil_method-1]);
|
||||
|
||||
out += " ";
|
||||
if (lists[i]->bin_method == 0) out += "bin: none\n";
|
||||
else out += fmt::format("bin: {}\n",binnames[lists[i]->bin_method-1]);
|
||||
|
||||
utils::logmesg(lmp,out);
|
||||
}
|
||||
}
|
||||
|
||||
|
||||
@ -97,10 +97,7 @@ void NTopoImproperPartial::build()
|
||||
|
||||
int all;
|
||||
MPI_Allreduce(&nmissing,&all,1,MPI_INT,MPI_SUM,world);
|
||||
if (all) {
|
||||
char str[128];
|
||||
sprintf(str,
|
||||
"Improper atoms missing at step " BIGINT_FORMAT,update->ntimestep);
|
||||
if (me == 0) error->warning(FLERR,str);
|
||||
}
|
||||
if (all && me == 0)
|
||||
error->warning(FLERR,fmt::format("Improper atoms missing at step {}",
|
||||
update->ntimestep));
|
||||
}
|
||||
|
||||
@ -116,37 +116,28 @@ void PairTable::compute(int eflag, int vflag)
|
||||
|
||||
if (rsq < cutsq[itype][jtype]) {
|
||||
tb = &tables[tabindex[itype][jtype]];
|
||||
if (rsq < tb->innersq) {
|
||||
sprintf(estr,"Pair distance < table inner cutoff: "
|
||||
"ijtype %d %d dist %g",itype,jtype,sqrt(rsq));
|
||||
error->one(FLERR,estr);
|
||||
}
|
||||
|
||||
if (rsq < tb->innersq)
|
||||
error->one(FLERR,fmt::format("Pair distance < table inner cutoff: "
|
||||
"ijtype {} {} dist {}",itype,jtype,sqrt(rsq)));
|
||||
if (tabstyle == LOOKUP) {
|
||||
itable = static_cast<int> ((rsq - tb->innersq) * tb->invdelta);
|
||||
if (itable >= tlm1) {
|
||||
sprintf(estr,"Pair distance > table outer cutoff: "
|
||||
"ijtype %d %d dist %g",itype,jtype,sqrt(rsq));
|
||||
error->one(FLERR,estr);
|
||||
}
|
||||
if (itable >= tlm1)
|
||||
error->one(FLERR,fmt::format("Pair distance > table outer cutoff: "
|
||||
"ijtype {} {} dist {}",itype,jtype,sqrt(rsq)));
|
||||
fpair = factor_lj * tb->f[itable];
|
||||
} else if (tabstyle == LINEAR) {
|
||||
itable = static_cast<int> ((rsq - tb->innersq) * tb->invdelta);
|
||||
if (itable >= tlm1) {
|
||||
sprintf(estr,"Pair distance > table outer cutoff: "
|
||||
"ijtype %d %d dist %g",itype,jtype,sqrt(rsq));
|
||||
error->one(FLERR,estr);
|
||||
}
|
||||
if (itable >= tlm1)
|
||||
error->one(FLERR,fmt::format("Pair distance > table outer cutoff: "
|
||||
"ijtype {} {} dist {}",itype,jtype,sqrt(rsq)));
|
||||
fraction = (rsq - tb->rsq[itable]) * tb->invdelta;
|
||||
value = tb->f[itable] + fraction*tb->df[itable];
|
||||
fpair = factor_lj * value;
|
||||
} else if (tabstyle == SPLINE) {
|
||||
itable = static_cast<int> ((rsq - tb->innersq) * tb->invdelta);
|
||||
if (itable >= tlm1) {
|
||||
sprintf(estr,"Pair distance > table outer cutoff: "
|
||||
"ijtype %d %d dist %g",itype,jtype,sqrt(rsq));
|
||||
error->one(FLERR,estr);
|
||||
}
|
||||
if (itable >= tlm1)
|
||||
error->one(FLERR,fmt::format("Pair distance > table outer cutoff: "
|
||||
"ijtype {} {} dist {}",itype,jtype,sqrt(rsq)));
|
||||
b = (rsq - tb->rsq[itable]) * tb->invdelta;
|
||||
a = 1.0 - b;
|
||||
value = a * tb->f[itable] + b * tb->f[itable+1] +
|
||||
|
||||
@ -1157,11 +1157,8 @@ void ReadData::header(int firstpass)
|
||||
parse_keyword(1);
|
||||
for (n = 0; n < NSECTIONS; n++)
|
||||
if (strcmp(keyword,section_keywords[n]) == 0) break;
|
||||
if (n == NSECTIONS) {
|
||||
char str[128];
|
||||
sprintf(str,"Unknown identifier in data file: %s",keyword);
|
||||
error->all(FLERR,str);
|
||||
}
|
||||
if (n == NSECTIONS)
|
||||
error->all(FLERR,fmt::format("Unknown identifier in data file: {}",keyword));
|
||||
|
||||
// error checks on header values
|
||||
// must be consistent with atom style and other header values
|
||||
|
||||
@ -289,13 +289,9 @@ bigint ReadDump::seek(bigint nrequest, int exact)
|
||||
for (ifile = 0; ifile < nfile; ifile++) {
|
||||
ntimestep = -1;
|
||||
if (multiproc) {
|
||||
char *ptr = strchr(files[ifile],'%');
|
||||
char *multiname = new char[strlen(files[ifile]) + 16];
|
||||
*ptr = '\0';
|
||||
sprintf(multiname,"%s%d%s",files[ifile],0,ptr+1);
|
||||
*ptr = '%';
|
||||
readers[0]->open_file(multiname);
|
||||
delete [] multiname;
|
||||
std::string multiname = files[ifile];
|
||||
multiname.replace(multiname.find("%"),1,"0");
|
||||
readers[0]->open_file(multiname.c_str());
|
||||
} else readers[0]->open_file(files[ifile]);
|
||||
|
||||
while (1) {
|
||||
@ -337,13 +333,9 @@ bigint ReadDump::seek(bigint nrequest, int exact)
|
||||
if (multiproc && filereader) {
|
||||
for (int i = 0; i < nreader; i++) {
|
||||
if (me == 0 && i == 0) continue; // proc 0, reader 0 already found it
|
||||
char *ptr = strchr(files[currentfile],'%');
|
||||
char *multiname = new char[strlen(files[currentfile]) + 16];
|
||||
*ptr = '\0';
|
||||
sprintf(multiname,"%s%d%s",files[currentfile],firstfile+i,ptr+1);
|
||||
*ptr = '%';
|
||||
readers[i]->open_file(multiname);
|
||||
delete [] multiname;
|
||||
std::string multiname = files[currentfile];
|
||||
multiname.replace(multiname.find("%"),1,fmt::format("{}",firstfile+i));
|
||||
readers[i]->open_file(multiname.c_str());
|
||||
|
||||
bigint step;
|
||||
while (1) {
|
||||
@ -389,13 +381,9 @@ bigint ReadDump::next(bigint ncurrent, bigint nlast, int nevery, int nskip)
|
||||
ntimestep = -1;
|
||||
if (ifile != currentfile) {
|
||||
if (multiproc) {
|
||||
char *ptr = strchr(files[ifile],'%');
|
||||
char *multiname = new char[strlen(files[ifile]) + 16];
|
||||
*ptr = '\0';
|
||||
sprintf(multiname,"%s%d%s",files[ifile],0,ptr+1);
|
||||
*ptr = '%';
|
||||
readers[0]->open_file(multiname);
|
||||
delete [] multiname;
|
||||
std::string multiname = files[ifile];
|
||||
multiname.replace(multiname.find("%"),1,"0");
|
||||
readers[0]->open_file(multiname.c_str());
|
||||
} else readers[0]->open_file(files[ifile]);
|
||||
}
|
||||
|
||||
@ -447,13 +435,9 @@ bigint ReadDump::next(bigint ncurrent, bigint nlast, int nevery, int nskip)
|
||||
if (multiproc && filereader) {
|
||||
for (int i = 0; i < nreader; i++) {
|
||||
if (me == 0 && i == 0) continue;
|
||||
char *ptr = strchr(files[currentfile],'%');
|
||||
char *multiname = new char[strlen(files[currentfile]) + 16];
|
||||
*ptr = '\0';
|
||||
sprintf(multiname,"%s%d%s",files[currentfile],firstfile+i,ptr+1);
|
||||
*ptr = '%';
|
||||
readers[i]->open_file(multiname);
|
||||
delete [] multiname;
|
||||
std::string multiname = files[currentfile];
|
||||
multiname.replace(multiname.find("%"),1,fmt::format("{}",firstfile+i));
|
||||
readers[i]->open_file(multiname.c_str());
|
||||
|
||||
bigint step;
|
||||
while (1) {
|
||||
|
||||
@ -104,19 +104,14 @@ void ReadRestart::command(int narg, char **arg)
|
||||
|
||||
if (me == 0) {
|
||||
if (screen) fprintf(screen,"Reading restart file ...\n");
|
||||
char *hfile;
|
||||
std::string hfile = file;
|
||||
if (multiproc) {
|
||||
hfile = new char[strlen(file) + 16];
|
||||
char *ptr = strchr(file,'%');
|
||||
*ptr = '\0';
|
||||
sprintf(hfile,"%s%s%s",file,"base",ptr+1);
|
||||
*ptr = '%';
|
||||
} else hfile = file;
|
||||
fp = fopen(hfile,"rb");
|
||||
hfile.replace(hfile.find("%"),1,"base");
|
||||
}
|
||||
fp = fopen(hfile.c_str(),"rb");
|
||||
if (fp == NULL)
|
||||
error->one(FLERR,fmt::format("Cannot open restart file {}: {}",
|
||||
hfile, utils::getsyserror()));
|
||||
if (multiproc) delete [] hfile;
|
||||
}
|
||||
|
||||
// read magic string, endian flag, format revision
|
||||
@ -272,14 +267,10 @@ void ReadRestart::command(int narg, char **arg)
|
||||
|
||||
else if (nprocs <= multiproc_file) {
|
||||
|
||||
char *procfile = new char[strlen(file) + 16];
|
||||
char *ptr = strchr(file,'%');
|
||||
|
||||
for (int iproc = me; iproc < multiproc_file; iproc += nprocs) {
|
||||
*ptr = '\0';
|
||||
sprintf(procfile,"%s%d%s",file,iproc,ptr+1);
|
||||
*ptr = '%';
|
||||
fp = fopen(procfile,"rb");
|
||||
std::string procfile = file;
|
||||
procfile.replace(procfile.find("%"),1,fmt::format("{}",iproc));
|
||||
fp = fopen(procfile.c_str(),"rb");
|
||||
if (fp == NULL)
|
||||
error->one(FLERR,fmt::format("Cannot open restart file {}: {}",
|
||||
procfile, utils::getsyserror()));
|
||||
@ -309,8 +300,6 @@ void ReadRestart::command(int narg, char **arg)
|
||||
fclose(fp);
|
||||
fp = NULL;
|
||||
}
|
||||
|
||||
delete [] procfile;
|
||||
}
|
||||
|
||||
// input of multiple native files with procs > files
|
||||
@ -343,16 +332,12 @@ void ReadRestart::command(int narg, char **arg)
|
||||
MPI_Comm_split(world,icluster,0,&clustercomm);
|
||||
|
||||
if (filereader) {
|
||||
char *procfile = new char[strlen(file) + 16];
|
||||
char *ptr = strchr(file,'%');
|
||||
*ptr = '\0';
|
||||
sprintf(procfile,"%s%d%s",file,icluster,ptr+1);
|
||||
*ptr = '%';
|
||||
fp = fopen(procfile,"rb");
|
||||
std::string procfile = file;
|
||||
procfile.replace(procfile.find("%"),1,fmt::format("{}",icluster));
|
||||
fp = fopen(procfile.c_str(),"rb");
|
||||
if (fp == NULL)
|
||||
error->one(FLERR,fmt::format("Cannot open restart file {}: {}",
|
||||
procfile, utils::getsyserror()));
|
||||
delete [] procfile;
|
||||
}
|
||||
|
||||
int flag,procsperfile;
|
||||
@ -534,14 +519,10 @@ void ReadRestart::command(int narg, char **arg)
|
||||
// total time
|
||||
|
||||
MPI_Barrier(world);
|
||||
double time2 = MPI_Wtime();
|
||||
|
||||
if (comm->me == 0) {
|
||||
if (screen)
|
||||
fprintf(screen," read_restart CPU = %g secs\n",time2-time1);
|
||||
if (logfile)
|
||||
fprintf(logfile," read_restart CPU = %g secs\n",time2-time1);
|
||||
}
|
||||
if (comm->me == 0)
|
||||
utils::logmesg(lmp,fmt::format(" read_restart CPU = {:.3f} secs\n",
|
||||
MPI_Wtime()-time1));
|
||||
}
|
||||
|
||||
/* ----------------------------------------------------------------------
|
||||
@ -618,10 +599,9 @@ void ReadRestart::file_search(char *inpfile, char *outfile)
|
||||
// create outfile with maxint substituted for "*"
|
||||
// use original inpfile, not pattern, since need to retain "%" in filename
|
||||
|
||||
ptr = strchr(inpfile,'*');
|
||||
*ptr = '\0';
|
||||
sprintf(outfile,"%s" BIGINT_FORMAT "%s",inpfile,maxnum,ptr+1);
|
||||
*ptr = '*';
|
||||
std::string newoutfile = inpfile;
|
||||
newoutfile.replace(newoutfile.find("*"),1,fmt::format("{}",maxnum));
|
||||
strcpy(outfile,newoutfile.c_str());
|
||||
|
||||
// clean up
|
||||
|
||||
@ -826,12 +806,8 @@ void ReadRestart::header()
|
||||
for (int i = 0; i < nargcopy; i++)
|
||||
argcopy[i] = read_string();
|
||||
atom->create_avec(style,nargcopy,argcopy,1);
|
||||
if (comm->me ==0) {
|
||||
if (screen) fprintf(screen," restoring atom style %s from "
|
||||
"restart\n", style);
|
||||
if (logfile) fprintf(logfile," restoring atom style %s from "
|
||||
"restart\n", style);
|
||||
}
|
||||
if (comm->me ==0)
|
||||
utils::logmesg(lmp,fmt::format(" restoring atom style {} from restart\n",style));
|
||||
for (int i = 0; i < nargcopy; i++) delete [] argcopy[i];
|
||||
delete [] argcopy;
|
||||
delete [] style;
|
||||
@ -963,22 +939,16 @@ void ReadRestart::force_fields()
|
||||
style = read_string();
|
||||
force->create_pair(style,1);
|
||||
delete [] style;
|
||||
if (comm->me ==0) {
|
||||
if (screen) fprintf(screen," restoring pair style %s from "
|
||||
"restart\n", force->pair_style);
|
||||
if (logfile) fprintf(logfile," restoring pair style %s from "
|
||||
"restart\n", force->pair_style);
|
||||
}
|
||||
if (comm->me ==0)
|
||||
utils::logmesg(lmp,fmt::format(" restoring pair style {} from "
|
||||
"restart\n", force->pair_style));
|
||||
force->pair->read_restart(fp);
|
||||
|
||||
} else if (flag == NO_PAIR) {
|
||||
style = read_string();
|
||||
if (comm->me ==0) {
|
||||
if (screen) fprintf(screen," pair style %s stores no "
|
||||
"restart info\n", style);
|
||||
if (logfile) fprintf(logfile," pair style %s stores no "
|
||||
"restart info\n", style);
|
||||
}
|
||||
if (comm->me ==0)
|
||||
utils::logmesg(lmp,fmt::format(" pair style {} stores no "
|
||||
"restart info\n", style));
|
||||
force->create_pair("none",0);
|
||||
force->pair_restart = style;
|
||||
|
||||
@ -986,48 +956,36 @@ void ReadRestart::force_fields()
|
||||
style = read_string();
|
||||
force->create_bond(style,1);
|
||||
delete [] style;
|
||||
if (comm->me ==0) {
|
||||
if (screen) fprintf(screen," restoring bond style %s from "
|
||||
"restart\n", force->bond_style);
|
||||
if (logfile) fprintf(logfile," restoring bond style %s from "
|
||||
"restart\n", force->bond_style);
|
||||
}
|
||||
if (comm->me ==0)
|
||||
utils::logmesg(lmp,fmt::format(" restoring bond style {} from "
|
||||
"restart\n", force->bond_style));
|
||||
force->bond->read_restart(fp);
|
||||
|
||||
} else if (flag == ANGLE) {
|
||||
style = read_string();
|
||||
force->create_angle(style,1);
|
||||
delete [] style;
|
||||
if (comm->me ==0) {
|
||||
if (screen) fprintf(screen," restoring angle style %s from "
|
||||
"restart\n", force->angle_style);
|
||||
if (logfile) fprintf(logfile," restoring angle style %s from "
|
||||
"restart\n", force->angle_style);
|
||||
}
|
||||
if (comm->me ==0)
|
||||
utils::logmesg(lmp,fmt::format(" restoring angle style {} from "
|
||||
"restart\n", force->angle_style));
|
||||
force->angle->read_restart(fp);
|
||||
|
||||
} else if (flag == DIHEDRAL) {
|
||||
style = read_string();
|
||||
force->create_dihedral(style,1);
|
||||
delete [] style;
|
||||
if (comm->me ==0) {
|
||||
if (screen) fprintf(screen," restoring dihedral style %s from "
|
||||
"restart\n", force->dihedral_style);
|
||||
if (logfile) fprintf(logfile," restoring dihedral style %s from "
|
||||
"restart\n", force->dihedral_style);
|
||||
}
|
||||
if (comm->me ==0)
|
||||
utils::logmesg(lmp,fmt::format(" restoring dihedral style {} from "
|
||||
"restart\n", force->dihedral_style));
|
||||
force->dihedral->read_restart(fp);
|
||||
|
||||
} else if (flag == IMPROPER) {
|
||||
style = read_string();
|
||||
force->create_improper(style,1);
|
||||
delete [] style;
|
||||
if (comm->me ==0) {
|
||||
if (screen) fprintf(screen," restoring improper style %s from "
|
||||
"restart\n", force->improper_style);
|
||||
if (logfile) fprintf(logfile," restoring improper style %s from "
|
||||
"restart\n", force->improper_style);
|
||||
}
|
||||
if (comm->me ==0)
|
||||
utils::logmesg(lmp,fmt::format(" restoring improper style {} from "
|
||||
"restart\n", force->improper_style));
|
||||
force->improper->read_restart(fp);
|
||||
|
||||
} else error->all(FLERR,
|
||||
|
||||
@ -777,12 +777,8 @@ void Replicate::command(int narg, char **arg)
|
||||
// total time
|
||||
|
||||
MPI_Barrier(world);
|
||||
double time2 = MPI_Wtime();
|
||||
|
||||
if (me == 0) {
|
||||
if (screen)
|
||||
fprintf(screen," replicate CPU = %g secs\n",time2-time1);
|
||||
if (logfile)
|
||||
fprintf(logfile," replicate CPU = %g secs\n",time2-time1);
|
||||
}
|
||||
if (me == 0)
|
||||
utils::logmesg(lmp,fmt::format(" replicate CPU = {:.3f} secs\n",
|
||||
MPI_Wtime()-time1));
|
||||
}
|
||||
|
||||
@ -24,6 +24,7 @@
|
||||
#include "memory.h"
|
||||
#include "error.h"
|
||||
#include "utils.h"
|
||||
#include "fmt/format.h"
|
||||
|
||||
using namespace LAMMPS_NS;
|
||||
|
||||
@ -252,12 +253,9 @@ void ResetIDs::command(int narg, char **arg)
|
||||
|
||||
int all;
|
||||
MPI_Allreduce(&badcount,&all,1,MPI_INT,MPI_SUM,world);
|
||||
if (all) {
|
||||
char str[128];
|
||||
sprintf(str,"Reset_ids missing %d bond topology atom IDs - "
|
||||
"use comm_modify cutoff",all);
|
||||
error->all(FLERR,str);
|
||||
}
|
||||
if (all)
|
||||
error->all(FLERR,fmt::format("Reset_ids missing {} bond topology atom IDs - "
|
||||
"use comm_modify cutoff",all));
|
||||
|
||||
// reset IDs and atom map for owned atoms
|
||||
|
||||
|
||||
@ -1314,6 +1314,6 @@ void Special::fix_alteration()
|
||||
void Special::timer_output(double time1)
|
||||
{
|
||||
if (comm->me == 0)
|
||||
utils::logmesg(lmp,fmt::format(" special bonds CPU = {:<.3g} secs\n",
|
||||
utils::logmesg(lmp,fmt::format(" special bonds CPU = {:.3f} secs\n",
|
||||
MPI_Wtime()-time1));
|
||||
}
|
||||
|
||||
@ -45,6 +45,7 @@
|
||||
#include "error.h"
|
||||
#include "math_const.h"
|
||||
#include "utils.h"
|
||||
#include "fmt/format.h"
|
||||
|
||||
using namespace LAMMPS_NS;
|
||||
using namespace MathConst;
|
||||
@ -423,21 +424,15 @@ bigint Thermo::lost_check()
|
||||
|
||||
// error message
|
||||
|
||||
if (lostflag == Thermo::ERROR) {
|
||||
char str[64];
|
||||
sprintf(str,
|
||||
"Lost atoms: original " BIGINT_FORMAT " current " BIGINT_FORMAT,
|
||||
atom->natoms,ntotal);
|
||||
error->all(FLERR,str);
|
||||
}
|
||||
if (lostflag == Thermo::ERROR)
|
||||
error->all(FLERR,fmt::format("Lost atoms: original {} current {}",
|
||||
atom->natoms,ntotal));
|
||||
|
||||
// warning message
|
||||
|
||||
char str[64];
|
||||
sprintf(str,
|
||||
"Lost atoms: original " BIGINT_FORMAT " current " BIGINT_FORMAT,
|
||||
atom->natoms,ntotal);
|
||||
if (me == 0) error->warning(FLERR,str,0);
|
||||
if (me == 0)
|
||||
error->warning(FLERR,fmt::format("Lost atoms: original {} current {}",
|
||||
atom->natoms,ntotal),0);
|
||||
|
||||
// reset total atom count
|
||||
|
||||
|
||||
@ -309,18 +309,14 @@ void Update::create_integrate(int narg, char **arg, int trysuffix)
|
||||
int sflag;
|
||||
new_integrate(arg[0],narg-1,&arg[1],trysuffix,sflag);
|
||||
|
||||
std::string estyle = arg[0];
|
||||
if (sflag) {
|
||||
char estyle[256];
|
||||
if (sflag == 1) snprintf(estyle,256,"%s/%s",arg[0],lmp->suffix);
|
||||
else snprintf(estyle,256,"%s/%s",arg[0],lmp->suffix2);
|
||||
int n = strlen(estyle) + 1;
|
||||
integrate_style = new char[n];
|
||||
strcpy(integrate_style,estyle);
|
||||
} else {
|
||||
int n = strlen(arg[0]) + 1;
|
||||
integrate_style = new char[n];
|
||||
strcpy(integrate_style,arg[0]);
|
||||
estyle += "/";
|
||||
if (sflag == 1) estyle += lmp->suffix;
|
||||
else estyle += lmp->suffix2;
|
||||
}
|
||||
integrate_style = new char[estyle.size()+1];
|
||||
strcpy(integrate_style,estyle.c_str());
|
||||
}
|
||||
|
||||
/* ----------------------------------------------------------------------
|
||||
@ -333,8 +329,7 @@ void Update::new_integrate(char *style, int narg, char **arg,
|
||||
if (trysuffix && lmp->suffix_enable) {
|
||||
if (lmp->suffix) {
|
||||
sflag = 1;
|
||||
char estyle[256];
|
||||
snprintf(estyle,256,"%s/%s",style,lmp->suffix);
|
||||
std::string estyle = style + std::string("/") + lmp->suffix;
|
||||
if (integrate_map->find(estyle) != integrate_map->end()) {
|
||||
IntegrateCreator integrate_creator = (*integrate_map)[estyle];
|
||||
integrate = integrate_creator(lmp, narg, arg);
|
||||
@ -344,8 +339,7 @@ void Update::new_integrate(char *style, int narg, char **arg,
|
||||
|
||||
if (lmp->suffix2) {
|
||||
sflag = 2;
|
||||
char estyle[256];
|
||||
snprintf(estyle,256,"%s/%s",style,lmp->suffix2);
|
||||
std::string estyle = style + std::string("/") + lmp->suffix2;
|
||||
if (integrate_map->find(estyle) != integrate_map->end()) {
|
||||
IntegrateCreator integrate_creator = (*integrate_map)[estyle];
|
||||
integrate = integrate_creator(lmp, narg, arg);
|
||||
@ -386,18 +380,14 @@ void Update::create_minimize(int narg, char **arg, int trysuffix)
|
||||
int sflag;
|
||||
new_minimize(arg[0],narg-1,&arg[1],trysuffix,sflag);
|
||||
|
||||
std::string estyle = arg[0];
|
||||
if (sflag) {
|
||||
char estyle[256];
|
||||
if (sflag == 1) snprintf(estyle,256,"%s/%s",arg[0],lmp->suffix);
|
||||
else snprintf(estyle,256,"%s/%s",arg[0],lmp->suffix2);
|
||||
int n = strlen(estyle) + 1;
|
||||
minimize_style = new char[n];
|
||||
strcpy(minimize_style,estyle);
|
||||
} else {
|
||||
int n = strlen(arg[0]) + 1;
|
||||
minimize_style = new char[n];
|
||||
strcpy(minimize_style,arg[0]);
|
||||
estyle += "/";
|
||||
if (sflag == 1) estyle += lmp->suffix;
|
||||
else estyle += lmp->suffix2;
|
||||
}
|
||||
minimize_style = new char[estyle.size()+1];
|
||||
strcpy(minimize_style,estyle.c_str());
|
||||
}
|
||||
|
||||
/* ----------------------------------------------------------------------
|
||||
@ -410,8 +400,7 @@ void Update::new_minimize(char *style, int /* narg */, char ** /* arg */,
|
||||
if (trysuffix && lmp->suffix_enable) {
|
||||
if (lmp->suffix) {
|
||||
sflag = 1;
|
||||
char estyle[256];
|
||||
snprintf(estyle,256,"%s/%s",style,lmp->suffix);
|
||||
std::string estyle = style + std::string("/") + lmp->suffix;
|
||||
if (minimize_map->find(estyle) != minimize_map->end()) {
|
||||
MinimizeCreator minimize_creator = (*minimize_map)[estyle];
|
||||
minimize = minimize_creator(lmp);
|
||||
@ -421,8 +410,7 @@ void Update::new_minimize(char *style, int /* narg */, char ** /* arg */,
|
||||
|
||||
if (lmp->suffix2) {
|
||||
sflag = 2;
|
||||
char estyle[256];
|
||||
snprintf(estyle,256,"%s/%s",style,lmp->suffix2);
|
||||
std::string estyle = style + std::string("/") + lmp->suffix2;
|
||||
if (minimize_map->find(estyle) != minimize_map->end()) {
|
||||
MinimizeCreator minimize_creator = (*minimize_map)[estyle];
|
||||
minimize = minimize_creator(lmp);
|
||||
|
||||
@ -121,11 +121,10 @@ static const char *guesspath(char *buf, int len, FILE *fp)
|
||||
memset(buf,0,len);
|
||||
|
||||
#if defined(__linux__)
|
||||
char procpath[32];
|
||||
int fd = fileno(fp);
|
||||
snprintf(procpath,32,"/proc/self/fd/%d",fd);
|
||||
// get pathname from /proc or copy (unknown)
|
||||
if (readlink(procpath,buf,len-1) <= 0) strcpy(buf,"(unknown)");
|
||||
if (readlink(fmt::format("/proc/self/fd/{}",fd).c_str(),buf,len-1) <= 0)
|
||||
strcpy(buf,"(unknown)");
|
||||
#else
|
||||
strcpy(buf,"(unknown)");
|
||||
#endif
|
||||
|
||||
@ -17,6 +17,7 @@ binary2txt convert a LAMMPS dump file from binary to ASCII text
|
||||
ch2lmp convert CHARMM files to LAMMPS input
|
||||
chain create a data file of bead-spring chains
|
||||
cmake tools and scripts for use with CMake
|
||||
coding_standard python scripts to detect and fix some LAMMPS conventions
|
||||
colvars post-process output of the fix colvars command
|
||||
createatoms generate lattices of atoms within a geometry
|
||||
drude create Drude core/electron atom pairs in a data file
|
||||
@ -31,6 +32,7 @@ kate add-ons to Kate editor for editing LAMMPS input scripts
|
||||
lmp2arc convert LAMMPS output to Accelrys Insight format
|
||||
lmp2cfg convert LAMMPS output to CFG files for AtomEye viz
|
||||
matlab MatLab scripts for post-processing LAMMPS output
|
||||
mesont Tools for use with the USER-MESONT package
|
||||
micelle2d create a data file of small lipid chains in solvent
|
||||
moltemplate Instructions for installing the Moltemplate builder program
|
||||
msi2lmp use Accelrys Insight code to setup LAMMPS input
|
||||
@ -40,8 +42,10 @@ pymol_asphere convert LAMMPS output of ellipsoids to PyMol format
|
||||
python Python scripts for post-processing LAMMPS output
|
||||
reax Tools for analyzing output of ReaxFF simulations
|
||||
replica tool to reorder LAMMPS replica trajectories according to temperature
|
||||
singularity Singularity container descriptions suitable for LAMMPS development
|
||||
smd convert Smooth Mach Dynamics triangles to VTK
|
||||
spin perform a cubic polynomial interpolation of a GNEB MEP
|
||||
valgrind suppression files for use with valgrind's memcheck tool
|
||||
vim add-ons to VIM editor for editing LAMMPS input scripts
|
||||
xmgrace a collection of scripts to generate xmgrace plots
|
||||
|
||||
|
||||
5
tools/coding_standard/README
Normal file
5
tools/coding_standard/README
Normal file
@ -0,0 +1,5 @@
|
||||
These Python scripts help to detect whether files in the repository
|
||||
conform to LAMMPS coding conventions or not, and can fix those issues, too.
|
||||
|
||||
permissions.py detects if sources have executable permissions and scripts have not
|
||||
whitespace.py (currently) detects trailing whitespace
|
||||
15
tools/valgrind/README
Normal file
15
tools/valgrind/README
Normal file
@ -0,0 +1,15 @@
|
||||
These files contain additional suppressions for LAMMPS when using valgrind's
|
||||
memcheck tool to search for memory access violations and memory leaks.
|
||||
These will suppress known false positives and thus help to focus finding
|
||||
and fixing real issues. When using CMake, these are automatically included
|
||||
when running "ctest -T memcheck". To manually add them to do a memory check
|
||||
on running LAMMPS, use a command line like following:
|
||||
|
||||
valgrind --show-leak-kinds=all --track-origins=yes \
|
||||
--suppressions=/path/to/lammps/tools/valgrind/OpenMP.supp \
|
||||
--suppressions=/path/to/lammps/tools/valgrind/OpenMPI.supp \
|
||||
--suppressions=/path/to/lammps/tools/valgrind/Python3.supp \
|
||||
lmp -in in.melt
|
||||
|
||||
Last update: 2020-06-24
|
||||
|
||||
Reference in New Issue
Block a user