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update output formatting of info command

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This commit is contained in:
Axel Kohlmeyer
2020-07-18 18:54:03 -04:00
parent e0200cf3d7
commit 40a053000d
1 changed files with 152 additions and 149 deletions
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301
src/info.cpp
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@ -265,7 +265,7 @@ void Info::command(int narg, char **arg)
fputs("\nInfo-Info-Info-Info-Info-Info-Info-Info-Info-Info-Info\n",out);
time_t now = time(NULL);
fprintf(out,"Printed on %s\n",ctime(&now));
fmt::print(out,"Printed on {}\n",ctime(&now));
if (flags & CONFIG) {
fmt::print(out,"\nLAMMPS version: {} / {}\n",
@ -302,17 +302,15 @@ void Info::command(int narg, char **arg)
fputs("-DLAMMPS_SMALLSMALL\n",out);
#endif
const char *pkg;
int ncword, ncline = 0;
fputs("\nInstalled packages:\n\n",out);
for (int i = 0; NULL != (pkg = lmp->installed_packages[i]); ++i) {
ncword = strlen(pkg);
for (const char **pkg = lmp->installed_packages; *pkg != nullptr; ++pkg) {
ncword = strlen(*pkg);
if (ncline + ncword > 78) {
ncline = 0;
fputs("\n",out);
}
fprintf(out,"%s ",pkg);
fmt::print(out,"{} ",*pkg);
ncline += ncword + 1;
}
fputs("\n",out);
@ -320,7 +318,7 @@ void Info::command(int narg, char **arg)
if (flags & MEMORY) {
fprintf(out,"\nMemory allocation information (MPI rank 0):\n\n");
fputs("\nMemory allocation information (MPI rank 0):\n\n",out);
bigint bytes = 0;
bytes += atom->memory_usage();
@ -332,27 +330,27 @@ void Info::command(int narg, char **arg)
for (int i = 0; i < output->ndump; i++)
bytes += output->dump[i]->memory_usage();
double mbytes = bytes/1024.0/1024.0;
fprintf(out,"Total dynamically allocated memory: %.4g Mbyte\n",mbytes);
fmt::print(out,"Total dynamically allocated memory: {:.4} Mbyte\n",mbytes);
#if defined(_WIN32)
HANDLE phandle = GetCurrentProcess();
PROCESS_MEMORY_COUNTERS_EX pmc;
GetProcessMemoryInfo(phandle,(PROCESS_MEMORY_COUNTERS *)&pmc,sizeof(pmc));
fprintf(out,"Non-shared memory use: %.4g Mbyte\n",
(double)pmc.PrivateUsage/1048576.0);
fprintf(out,"Maximum working set size: %.4g Mbyte\n",
(double)pmc.PeakWorkingSetSize/1048576.0);
fmt::print(out,"Non-shared memory use: {:.4} Mbyte\n",
(double)pmc.PrivateUsage/1048576.0);
fmt::print(out,"Maximum working set size: {:.4} Mbyte\n",
(double)pmc.PeakWorkingSetSize/1048576.0);
#else
#if defined(__linux__)
struct mallinfo mi;
mi = mallinfo();
fprintf(out,"Current reserved memory pool size: %.4g Mbyte\n",
(double)mi.uordblks/1048576.0+(double)mi.hblkhd/1048576.0);
fmt::print(out,"Current reserved memory pool size: {:.4} Mbyte\n",
(double)mi.uordblks/1048576.0+(double)mi.hblkhd/1048576.0);
#endif
struct rusage ru;
if (getrusage(RUSAGE_SELF, &ru) == 0) {
fprintf(out,"Maximum resident set size: %.4g Mbyte\n",
(double)ru.ru_maxrss/1024.0);
fmt::print(out,"Maximum resident set size: {:.4} Mbyte\n",
(double)ru.ru_maxrss/1024.0);
}
#endif
}
@ -376,86 +374,85 @@ void Info::command(int narg, char **arg)
comm->get_comm_cutoff());
if (comm->mode == 1) {
fprintf(out,"Communication mode = multi\n");
fputs("Communication mode = multi\n",out);
double cut;
for (int i=1; i <= atom->ntypes && neighbor->cuttype; ++i) {
cut = neighbor->cuttype[i];
if (comm->cutusermulti) cut = MAX(cut,comm->cutusermulti[i]);
fprintf(out,"Communication cutoff for type %d = %g\n", i, cut);
fmt::print(out,"Communication cutoff for type {} = {:.8}\n", i, cut);
}
}
fprintf(out,"Nprocs = %d, Nthreads = %d\n",
comm->nprocs, comm->nthreads);
fmt::print(out,"Nprocs = {}, Nthreads = {}\n",comm->nprocs,comm->nthreads);
if (domain->box_exist)
fprintf(out,"Processor grid = %d x %d x %d\n",comm->procgrid[0],
comm->procgrid[1], comm->procgrid[2]);
fmt::print(out,"Processor grid = {} x {} x {}\n",comm->procgrid[0],
comm->procgrid[1], comm->procgrid[2]);
}
if (flags & SYSTEM) {
fprintf(out,"\nSystem information:\n");
fprintf(out,"Units = %s\n", update->unit_style);
fprintf(out,"Atom style = %s\n", atom->atom_style);
fprintf(out,"Atom map = %s\n", mapstyles[atom->map_style]);
fputs("\nSystem information:\n",out);
fmt::print(out,"Units = {}\n", update->unit_style);
fmt::print(out,"Atom style = {}\n", atom->atom_style);
fmt::print(out,"Atom map = {}\n", mapstyles[atom->map_style]);
if (atom->molecular > 0) {
const char *msg;
msg = (atom->molecular == 2) ? "template" : "standard";
fprintf(out,"Molecule type = %s\n",msg);
fmt::print(out,"Molecule type = {}\n",msg);
}
fprintf(out,"Atoms = " BIGINT_FORMAT ", types = %d, style = %s\n",
atom->natoms, atom->ntypes, force->pair_style);
fmt::print(out,"Atoms = {:12}, types = {:8d}, style = {}\n",
atom->natoms, atom->ntypes, force->pair_style);
if (force->pair && utils::strmatch(force->pair_style,"^hybrid")) {
PairHybrid *hybrid = (PairHybrid *)force->pair;
fprintf(out,"Hybrid sub-styles:");
fmt::print(out,"Hybrid sub-styles:");
for (int i=0; i < hybrid->nstyles; ++i)
fprintf(out," %s", hybrid->keywords[i]);
fmt::print(out," {}", hybrid->keywords[i]);
fputc('\n',out);
}
if (atom->molecular > 0) {
const char *msg;
msg = force->bond_style ? force->bond_style : "none";
fprintf(out,"Bonds = " BIGINT_FORMAT ", types = %d, style = %s\n",
atom->nbonds, atom->nbondtypes, msg);
fmt::print(out,"Bonds = {:12}, types = {:8}, style = {}\n",
atom->nbonds, atom->nbondtypes, msg);
msg = force->angle_style ? force->angle_style : "none";
fprintf(out,"Angles = " BIGINT_FORMAT ", types = %d, style = %s\n",
atom->nangles, atom->nangletypes, msg);
fmt::print(out,"Angles = {:12}, types = {:8}, style = {}\n",
atom->nangles, atom->nangletypes, msg);
msg = force->dihedral_style ? force->dihedral_style : "none";
fprintf(out,"Dihedrals = " BIGINT_FORMAT ", types = %d, style = %s\n",
atom->ndihedrals, atom->ndihedraltypes, msg);
fmt::print(out,"Dihedrals = {:12}, types = {:8}, style = {}\n",
atom->ndihedrals, atom->ndihedraltypes, msg);
msg = force->improper_style ? force->improper_style : "none";
fprintf(out,"Impropers = " BIGINT_FORMAT ", types = %d, style = %s\n",
atom->nimpropers, atom->nimpropertypes, msg);
fmt::print(out,"Impropers = {:12}, types = {:8}, style = {}\n",
atom->nimpropers, atom->nimpropertypes, msg);
const double * const special_lj = force->special_lj;
const double * const special_coul = force->special_coul;
fprintf(out,"Special bond factors lj = %-10g %-10g %-10g\n"
"Special bond factors coul = %-10g %-10g %-10g\n",
special_lj[1],special_lj[2],special_lj[3],
special_coul[1],special_coul[2],special_coul[3]);
fmt::print(out,"Special bond factors lj = {:<8} {:<8} {:<8}\n"
"Special bond factors coul = {:<8} {:<8} {:<8}\n",
special_lj[1],special_lj[2],special_lj[3],
special_coul[1],special_coul[2],special_coul[3]);
}
fprintf(out,"Kspace style = %s\n",
force->kspace ? force->kspace_style : "none");
fmt::print(out,"Kspace style = {}\n",
force->kspace ? force->kspace_style : "none");
if (domain->box_exist) {
fprintf(out,"\nDimensions = %d\n",domain->dimension);
fprintf(out,"%s box = %g x %g x %g\n",
domain->triclinic ? "Triclinic" : "Orthogonal",
domain->xprd, domain->yprd, domain->zprd);
fprintf(out,"Boundaries = %c,%c %c,%c %c,%c\n",
bstyles[domain->boundary[0][0]],bstyles[domain->boundary[0][1]],
bstyles[domain->boundary[1][0]],bstyles[domain->boundary[1][1]],
bstyles[domain->boundary[2][0]],bstyles[domain->boundary[2][1]]);
fprintf(out,"xlo, xhi = %g, %g\n", domain->boxlo[0], domain->boxhi[0]);
fprintf(out,"ylo, yhi = %g, %g\n", domain->boxlo[1], domain->boxhi[1]);
fprintf(out,"zlo, zhi = %g, %g\n", domain->boxlo[2], domain->boxhi[2]);
fmt::print(out,"\nDimensions = {}\n",domain->dimension);
fmt::print(out,"{} box = {:.8} x {:.8} x {:.8}\n",
domain->triclinic ? "Triclinic" : "Orthogonal",
domain->xprd, domain->yprd, domain->zprd);
fmt::print(out,"Boundaries = {},{} {},{} {},{}\n",
bstyles[domain->boundary[0][0]],bstyles[domain->boundary[0][1]],
bstyles[domain->boundary[1][0]],bstyles[domain->boundary[1][1]],
bstyles[domain->boundary[2][0]],bstyles[domain->boundary[2][1]]);
fmt::print(out,"xlo, xhi = {:.8}, {:.8}\n", domain->boxlo[0], domain->boxhi[0]);
fmt::print(out,"ylo, yhi = {:.8}, {:.8}\n", domain->boxlo[1], domain->boxhi[1]);
fmt::print(out,"zlo, zhi = {:.8}, {:.8}\n", domain->boxlo[2], domain->boxhi[2]);
if (domain->triclinic)
fprintf(out,"Xy, xz, yz = %g, %g, %g\n",
domain->xy, domain->xz, domain->yz);
fmt::print(out,"Xy, xz, yz = {:.8}, {:.8}, {:.8}\n",
domain->xy, domain->xz, domain->yz);
} else {
fputs("\nBox has not yet been created\n",out);
}
@ -464,23 +461,23 @@ void Info::command(int narg, char **arg)
if (domain->box_exist && (flags & COEFFS)) {
Pair *pair=force->pair;
fprintf(out,"\nCoeff information:\n");
fputs("\nCoeff status information:\n",out);
if (pair) {
fprintf(out,"Pair Coeffs:\n");
fputs("\nPair Coeffs:\n",out);
for (int i=1; i <= atom->ntypes; ++i)
for (int j=i; j <= atom->ntypes; ++j) {
fprintf(out,"%3d %3d :",i,j);
fmt::print(out,"{:6d} {:6d}:",i,j);
if (pair->allocated && pair->setflag[i][j]) fputs(" is set\n",out);
else fputs (" is not set\n",out);
else fputs(" is not set\n",out);
}
}
if (force->bond) {
Bond *bond=force->bond;
if (bond) {
fprintf(out,"Bond Coeffs:\n");
fputs("\nBond Coeffs:\n",out);
for (int i=1; i <= atom->nbondtypes; ++i) {
fprintf(out,"%3d :",i);
fmt::print(out,"{:6d}:",i);
if (bond->allocated && bond->setflag[i]) fputs(" is set\n",out);
else fputs (" is not set\n",out);
}
@ -490,9 +487,9 @@ void Info::command(int narg, char **arg)
Angle *angle=force->angle;
if (angle) {
fprintf(out,"Angle Coeffs:\n");
fputs("\nAngle Coeffs:\n",out);
for (int i=1; i <= atom->nangletypes; ++i) {
fprintf(out,"%3d :",i);
fmt::print(out,"{:6d}:",i);
if (angle->allocated && angle->setflag[i]) fputs(" is set\n",out);
else fputs (" is not set\n",out);
}
@ -502,9 +499,9 @@ void Info::command(int narg, char **arg)
Dihedral *dihedral=force->dihedral;
if (dihedral) {
fprintf(out,"Dihedral Coeffs:\n");
fputs("\nDihedral Coeffs:\n",out);
for (int i=1; i <= atom->ndihedraltypes; ++i) {
fprintf(out,"%3d :",i);
fmt::print(out,"{:6d}:",i);
if (dihedral->allocated && dihedral->setflag[i]) fputs(" is set\n",out);
else fputs (" is not set\n",out);
}
@ -514,9 +511,9 @@ void Info::command(int narg, char **arg)
Improper *b=force->improper;
if (b) {
fprintf(out,"Improper Coeffs:\n");
fputs("\nImproper Coeffs:\n",out);
for (int i=1; i <= atom->nimpropertypes; ++i) {
fprintf(out,"%3d :",i);
fmt::print(out,"{:6d}:",i);
if (b->allocated && b->setflag[i]) fputs(" is set\n",out);
else fputs (" is not set\n",out);
}
@ -528,28 +525,29 @@ void Info::command(int narg, char **arg)
int ngroup = group->ngroup;
char **names = group->names;
int *dynamic = group->dynamic;
fprintf(out,"\nGroup information:\n");
fputs("\nGroup information:\n",out);
for (int i=0; i < ngroup; ++i) {
if (names[i])
fprintf(out,"Group[%2d]: %s (%s)\n",
i, names[i], dynamic[i] ? "dynamic" : "static");
fmt::print(out,"Group[{:2d}]: {:16} ({})\n",
i, names[i], dynamic[i] ? "dynamic" : "static");
}
}
if (flags & REGIONS) {
int nreg = domain->nregion;
Region **regs = domain->regions;
fprintf(out,"\nRegion information:\n");
fputs("\nRegion information:\n",out);
for (int i=0; i < nreg; ++i) {
fprintf(out,"Region[%3d]: %s, style = %s, side = %s\n",
i, regs[i]->id, regs[i]->style,
regs[i]->interior ? "in" : "out");
fmt::print(out,"Region[{:3d}]: {:16} style = {:16} side = {}\n",
i, std::string(regs[i]->id)+',',
std::string(regs[i]->style)+',',
regs[i]->interior ? "in" : "out");
if (regs[i]->bboxflag)
fprintf(out," Boundary: lo %g %g %g hi %g %g %g\n",
regs[i]->extent_xlo, regs[i]->extent_ylo,
regs[i]->extent_zlo, regs[i]->extent_xhi,
regs[i]->extent_yhi, regs[i]->extent_zhi);
else fprintf(out," No Boundary\n");
fmt::print(out," Boundary: lo {:.8} {:.8} {:.8} hi {:.8} {:.8} {:.8}\n",
regs[i]->extent_xlo, regs[i]->extent_ylo,
regs[i]->extent_zlo, regs[i]->extent_xhi,
regs[i]->extent_yhi, regs[i]->extent_zhi);
else fputs(" No Boundary\n",out);
}
}
@ -557,11 +555,12 @@ void Info::command(int narg, char **arg)
int ncompute = modify->ncompute;
Compute **compute = modify->compute;
char **names = group->names;
fprintf(out,"\nCompute information:\n");
fputs("\nCompute information:\n",out);
for (int i=0; i < ncompute; ++i) {
fprintf(out,"Compute[%3d]: %s, style = %s, group = %s\n",
i, compute[i]->id, compute[i]->style,
names[compute[i]->igroup]);
fmt::print(out,"Compute[{:3d}]: {:16} style = {:16} group = {}\n",
i, std::string(compute[i]->id)+',',
std::string(compute[i]->style)+',',
names[compute[i]->igroup]);
}
}
@ -571,15 +570,17 @@ void Info::command(int narg, char **arg)
int *nevery = output->every_dump; \
char **vnames = output->var_dump;
char **names = group->names;
fprintf(out,"\nDump information:\n");
fputs("\nDump information:\n",out);
for (int i=0; i < ndump; ++i) {
fprintf(out,"Dump[%3d]: %s, file = %s, style = %s, group = %s, ",
i, dump[i]->id, dump[i]->filename,
dump[i]->style, names[dump[i]->igroup]);
fmt::print(out,"Dump[{:3d}]: {:16} file = {:16} style = {:16} group = {:16} ",
i, std::string(dump[i]->id)+',',
std::string(dump[i]->filename)+',',
std::string(dump[i]->style)+',',
std::string(names[dump[i]->igroup])+',');
if (nevery[i]) {
fprintf(out,"every = %d\n", nevery[i]);
fmt::print(out,"every = {}\n", nevery[i]);
} else {
fprintf(out,"every = %s\n", vnames[i]);
fmt::print(out,"every = {}\n", vnames[i]);
}
}
}
@ -588,10 +589,12 @@ void Info::command(int narg, char **arg)
int nfix = modify->nfix;
Fix **fix = modify->fix;
char **names = group->names;
fprintf(out,"\nFix information:\n");
fputs("\nFix information:\n",out);
for (int i=0; i < nfix; ++i) {
fprintf(out,"Fix[%3d]: %s, style = %s, group = %s\n",
i, fix[i]->id, fix[i]->style, names[fix[i]->igroup]);
fmt::print(out, "Fix[{:3d}]: {:16} style = {:16} group = {}\n",
i,std::string(fix[i]->id)+',',
std::string(fix[i]->style)+',',
names[fix[i]->igroup]);
}
}
@ -600,19 +603,20 @@ void Info::command(int narg, char **arg)
int *style = input->variable->style;
char **names = input->variable->names;
char ***data = input->variable->data;
fprintf(out,"\nVariable information:\n");
fputs("\nVariable information:\n",out);
for (int i=0; i < nvar; ++i) {
int ndata = 1;
fprintf(out,"Variable[%3d]: %-10s, style = %-10s, def =",
i,names[i],varstyles[style[i]]);
fmt::print(out,"Variable[{:3d}]: {:16} style = {:16} def =",
i,std::string(names[i])+',',
std::string(varstyles[style[i]])+',');
if (style[i] == INTERNAL) {
fprintf(out,"%g\n",input->variable->dvalue[i]);
fmt::print(out,"{:.8}\n",input->variable->dvalue[i]);
continue;
}
if ((style[i] != LOOP) && (style[i] != ULOOP))
ndata = input->variable->num[i];
for (int j=0; j < ndata; ++j)
fprintf(out," %s",data[i][j]);
fmt::print(out," {}",data[i][j]);
fputs("\n",out);
}
}
@ -646,10 +650,10 @@ void Info::command(int narg, char **arg)
wallclock = (wallclock - walls) / 60.0;
wallm = fmod(wallclock,60.0);
wallh = (wallclock - wallm) / 60.0;
fprintf(out,"\nTotal time information (MPI rank 0):\n"
" CPU time: %4d:%02d:%02d\n"
" Wall time: %4d:%02d:%02d\n",
cpuh,cpum,cpus,wallh,wallm,walls);
fmt::print(out,"\nTotal time information (MPI rank 0):\n"
" CPU time: {:4d}:{:02d}:{:02d}\n"
" Wall time: {:4d}:{:02d}:{:02d}\n",
cpuh,cpum,cpus,wallh,wallm,walls);
}
if (flags & STYLES) {
@ -663,11 +667,10 @@ void Info::command(int narg, char **arg)
fclose(out);
}
void Info::available_styles(FILE * out, int flags)
{
fprintf(out,"\nStyles information:\n");
fputs("\nStyles information:\n",out);
if(flags & ATOM_STYLES) atom_styles(out);
if(flags & INTEGRATE_STYLES) integrate_styles(out);
@ -685,102 +688,102 @@ void Info::available_styles(FILE * out, int flags)
if(flags & COMMAND_STYLES) command_styles(out);
}
void Info::atom_styles(FILE * out)
void Info::atom_styles(FILE *out)
{
fprintf(out, "\nAtom styles:\n");
fputs("\nAtom styles:\n",out);
print_columns(out, atom->avec_map);
fprintf(out, "\n\n\n");
fputs("\n\n\n",out);
}
void Info::integrate_styles(FILE * out)
void Info::integrate_styles(FILE *out)
{
fprintf(out, "\nIntegrate styles:\n");
fputs("\nIntegrate styles:\n",out);
print_columns(out, update->integrate_map);
fprintf(out, "\n\n\n");
fputs("\n\n\n",out);
}
void Info::minimize_styles(FILE * out)
void Info::minimize_styles(FILE *out)
{
fprintf(out, "\nMinimize styles:\n");
fputs("\nMinimize styles:\n",out);
print_columns(out, update->minimize_map);
fprintf(out, "\n\n\n");
fputs("\n\n\n",out);
}
void Info::pair_styles(FILE * out)
void Info::pair_styles(FILE *out)
{
fprintf(out, "\nPair styles:\n");
fputs("\nPair styles:\n",out);
print_columns(out, force->pair_map);
fprintf(out, "\n\n\n");
fputs("\n\n\n",out);
}
void Info::bond_styles(FILE * out)
void Info::bond_styles(FILE *out)
{
fprintf(out, "\nBond styles:\n");
fputs("\nBond styles:\n",out);
print_columns(out, force->bond_map);
fprintf(out, "\n\n\n");
fputs("\n\n\n",out);
}
void Info::angle_styles(FILE * out)
void Info::angle_styles(FILE *out)
{
fprintf(out, "\nAngle styles:\n");
fputs("\nAngle styles:\n",out);
print_columns(out, force->angle_map);
fprintf(out, "\n\n\n");
fputs("\n\n\n",out);
}
void Info::dihedral_styles(FILE * out)
void Info::dihedral_styles(FILE *out)
{
fprintf(out, "\nDihedral styles:\n");
fputs("\nDihedral styles:\n",out);
print_columns(out, force->dihedral_map);
fprintf(out, "\n\n\n");
fputs("\n\n\n",out);
}
void Info::improper_styles(FILE * out)
void Info::improper_styles(FILE *out)
{
fprintf(out, "\nImproper styles:\n");
fputs("\nImproper styles:\n",out);
print_columns(out, force->improper_map);
fprintf(out, "\n\n\n");
fputs("\n\n\n",out);
}
void Info::kspace_styles(FILE * out)
void Info::kspace_styles(FILE *out)
{
fprintf(out, "\nKSpace styles:\n");
fputs("\nKSpace styles:\n",out);
print_columns(out, force->kspace_map);
fprintf(out, "\n\n\n");
fputs("\n\n\n",out);
}
void Info::fix_styles(FILE * out)
void Info::fix_styles(FILE *out)
{
fprintf(out, "\nFix styles:\n");
fputs("\nFix styles:\n",out);
print_columns(out, modify->fix_map);
fprintf(out, "\n\n\n");
fputs("\n\n\n",out);
}
void Info::compute_styles(FILE * out)
void Info::compute_styles(FILE *out)
{
fprintf(out, "\nCompute styles:\n");
fputs("\nCompute styles:\n",out);
print_columns(out, modify->compute_map);
fprintf(out, "\n\n\n");
fputs("\n\n\n",out);
}
void Info::region_styles(FILE * out)
void Info::region_styles(FILE *out)
{
fprintf(out, "\nRegion styles:\n");
fputs("\nRegion styles:\n",out);
print_columns(out, domain->region_map);
fprintf(out, "\n\n\n");
fputs("\n\n\n",out);
}
void Info::dump_styles(FILE * out)
void Info::dump_styles(FILE *out)
{
fprintf(out, "\nDump styles:\n");
print_columns(out, output->dump_map);
fprintf(out, "\n\n\n");
fputs("\nDump styles:\n",out);
print_columns(out,output->dump_map);
fputs("\n\n\n",out);
}
void Info::command_styles(FILE * out)
void Info::command_styles(FILE *out)
{
fprintf(out, "\nCommand styles (add-on input script commands):\n");
fputs("\nCommand styles (add-on input script commands):\n",out);
print_columns(out, input->command_map);
fprintf(out, "\n\n\n");
fputs("\n\n\n",out);
}