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Merge branch 'master' into more-fmtlib-and-string 

# Conflicts:
#	src/write_restart.cpp
This commit is contained in:
Axel Kohlmeyer 2020-06-05 11:13:44 -04:00
parent 9ba84f37d7 863828540a
commit f547d66104
No known key found for this signature in database
GPG Key ID: D9B44E93BF0C375A
63 changed files with 648 additions and 849 deletions
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9
src/KIM/kim_init.cpp
View File

@ -275,7 +275,7 @@ void KimInit::determine_model_type_and_units(char * model_name,
std::string mesg("Incompatible units for KIM Simulator Model, " std::string mesg("Incompatible units for KIM Simulator Model, "
"required units = "); "required units = ");
mesg += *model_units; mesg += *model_units;
error->all(FLERR,mesg.c_str()); error->all(FLERR,mesg);
} }
} }
} }
@ -328,8 +328,7 @@ void KimInit::do_init(char *model_name, char *user_units, char *model_units, KIM
mesg += "\n"; mesg += "\n";
mesg += "#\n"; mesg += "#\n";
if (screen) fputs(mesg.c_str(),screen); utils::logmesg(lmp,mesg);
if (logfile) fputs(mesg.c_str(),logfile);
} }
fix_store->setptr("simulator_model", (void *) simulatorModel); fix_store->setptr("simulator_model", (void *) simulatorModel);
@ -346,7 +345,7 @@ void KimInit::do_init(char *model_name, char *user_units, char *model_units, KIM
std::string cmd("units "); std::string cmd("units ");
cmd += model_units; cmd += model_units;
input->one(cmd.c_str()); input->one(cmd);
if (model_type == SM) { if (model_type == SM) {
int sim_fields, sim_lines; int sim_fields, sim_lines;
@ -519,7 +518,7 @@ void KimInit::do_variables(char *user_units, char *model_units)
"unit = " + units[i] + "; " "unit = " + units[i] + "; "
"from = " + from + "; " "from = " + from + "; "
"to = " + to + "."; "to = " + to + ".";
error->all(FLERR,err.c_str()); error->all(FLERR,err);
} }
variable->internal_set(v_unit,conversion_factor); variable->internal_set(v_unit,conversion_factor);
if (comm->me == 0) { if (comm->me == 0) {

6
src/KIM/kim_interactions.cpp
View File

@ -192,7 +192,7 @@ void KimInteractions::do_setup(int narg, char **arg)
std::string msg("Species '"); std::string msg("Species '");
msg += strword; msg += strword;
msg += "' is not supported by this KIM Simulator Model"; msg += "' is not supported by this KIM Simulator Model";
error->all(FLERR,msg.c_str()); error->all(FLERR,msg);
} }
strword = strtok(NULL," \t"); strword = strtok(NULL," \t");
} }
@ -276,8 +276,8 @@ void KimInteractions::do_setup(int narg, char **arg)
cmd2 += " "; cmd2 += " ";
} }
input->one(cmd1.c_str()); input->one(cmd1);
input->one(cmd2.c_str()); input->one(cmd2);
} }
// End output to log file // End output to log file

22
src/KIM/kim_param.cpp
View File

@ -163,7 +163,7 @@ void KimParam::command(int narg, char **arg)
if (!kim_param_get && !kim_param_set) { if (!kim_param_get && !kim_param_set) {
std::string msg("Incorrect arguments in kim_param command.\n"); std::string msg("Incorrect arguments in kim_param command.\n");
msg += "'kim_param get/set' is mandatory."; msg += "'kim_param get/set' is mandatory.";
error->all(FLERR, msg.c_str()); error->all(FLERR, msg);
} }
// Check if we called a kim_init command // Check if we called a kim_init command
@ -225,7 +225,7 @@ void KimParam::command(int narg, char **arg)
msg += "To set the new parameter values, pair style must be assigned.\n"; msg += "To set the new parameter values, pair style must be assigned.\n";
msg += "Must use 'kim_interactions' or"; msg += "Must use 'kim_interactions' or";
msg += "'pair_style kim ' before 'kim_param set'"; msg += "'pair_style kim ' before 'kim_param set'";
error->all(FLERR, msg.c_str()); error->all(FLERR, msg);
} else { } else {
KIM_LengthUnit lengthUnit; KIM_LengthUnit lengthUnit;
KIM_EnergyUnit energyUnit; KIM_EnergyUnit energyUnit;
@ -296,7 +296,7 @@ void KimParam::command(int narg, char **arg)
msg += "This Model does not have the requested '"; msg += "This Model does not have the requested '";
msg += paramname; msg += paramname;
msg += "' parameter."; msg += "' parameter.";
error->all(FLERR, msg.c_str()); error->all(FLERR, msg);
} }
// Get the index_range for the requested parameter // Get the index_range for the requested parameter
@ -313,7 +313,7 @@ void KimParam::command(int narg, char **arg)
msg += "Expected integer parameter(s) instead of '"; msg += "Expected integer parameter(s) instead of '";
msg += argtostr; msg += argtostr;
msg += "' in index_range."; msg += "' in index_range.";
error->all(FLERR, msg.c_str()); error->all(FLERR, msg);
} }
std::string::size_type npos = argtostr.find(':'); std::string::size_type npos = argtostr.find(':');
@ -330,7 +330,7 @@ void KimParam::command(int narg, char **arg)
msg += "' parameter with extent of '"; msg += "' parameter with extent of '";
msg += SNUM(extent); msg += SNUM(extent);
msg += "' ."; msg += "' .";
error->all(FLERR, msg.c_str()); error->all(FLERR, msg);
} }
} else { } else {
std::stringstream str(argtostr); std::stringstream str(argtostr);
@ -342,7 +342,7 @@ void KimParam::command(int narg, char **arg)
msg += "' with the extent of '"; msg += "' with the extent of '";
msg += SNUM(extent); msg += SNUM(extent);
msg += "' ."; msg += "' .";
error->all(FLERR, msg.c_str()); error->all(FLERR, msg);
} }
nubound = nlbound; nubound = nlbound;
} }
@ -350,7 +350,7 @@ void KimParam::command(int narg, char **arg)
std::string msg("Wrong number of arguments in "); std::string msg("Wrong number of arguments in ");
msg += "kim_param get command.\n"; msg += "kim_param get command.\n";
msg += "Index range after parameter name is mandatory."; msg += "Index range after parameter name is mandatory.";
error->all(FLERR, msg.c_str()); error->all(FLERR, msg);
} }
int const nvars = nubound - nlbound + 1; int const nvars = nubound - nlbound + 1;
@ -363,7 +363,7 @@ void KimParam::command(int narg, char **arg)
std::string msg("Wrong number of arguments in "); std::string msg("Wrong number of arguments in ");
msg += "kim_param get command.\n"; msg += "kim_param get command.\n";
msg += "The LAMMPS variable name is mandatory."; msg += "The LAMMPS variable name is mandatory.";
error->all(FLERR, msg.c_str()); error->all(FLERR, msg);
} }
// indicator flag for list request // indicator flag for list request
@ -400,7 +400,7 @@ void KimParam::command(int narg, char **arg)
msg += "' variable names or '"; msg += "' variable names or '";
msg += varname; msg += varname;
msg += " split' is mandatory."; msg += " split' is mandatory.";
error->all(FLERR, msg.c_str()); error->all(FLERR, msg);
} }
} else { } else {
std::string msg("Wrong number of arguments in "); std::string msg("Wrong number of arguments in ");
@ -410,7 +410,7 @@ void KimParam::command(int narg, char **arg)
msg += "' variable names or '"; msg += "' variable names or '";
msg += varname; msg += varname;
msg += " split/list' is mandatory."; msg += " split/list' is mandatory.";
error->all(FLERR, msg.c_str()); error->all(FLERR, msg);
} }
} else { } else {
varsname = new char *[1]; varsname = new char *[1];
@ -524,7 +524,7 @@ void KimParam::command(int narg, char **arg)
set_cmd += " "; set_cmd += " ";
set_cmd += arg[i]; set_cmd += arg[i];
} }
input->one(set_cmd.c_str()); input->one(set_cmd);
} }
} else } else
error->all(FLERR, "This model has No mutable parameters."); error->all(FLERR, "This model has No mutable parameters.");

4
src/KIM/kim_property.cpp
View File

@ -100,13 +100,13 @@ void kimProperty::command(int narg, char **arg)
std::string msg("Error incorrect arguments in kim_property command.\n"); std::string msg("Error incorrect arguments in kim_property command.\n");
msg += "`kim_property create/destroy/modify/remove/dump` "; msg += "`kim_property create/destroy/modify/remove/dump` ";
msg += "is mandatory."; msg += "is mandatory.";
error->all(FLERR, msg.c_str()); error->all(FLERR, msg);
} }
if (comm->me == 0) { if (comm->me == 0) {
std::string msg; std::string msg;
msg = "#=== kim-property ===========================================\n"; msg = "#=== kim-property ===========================================\n";
input->write_echo(msg.c_str()); input->write_echo(msg);
} }
// Get the kim_str ptr to the data associated with a kim_property_str // Get the kim_str ptr to the data associated with a kim_property_str

18
src/KIM/pair_kim.cpp
View File

@ -429,7 +429,7 @@ void PairKIM::coeff(int narg, char **arg)
} else { } else {
std::string msg("create_kim_particle_codes: symbol not found: "); std::string msg("create_kim_particle_codes: symbol not found: ");
msg += lmps_unique_elements[i]; msg += lmps_unique_elements[i];
error->all(FLERR, msg.c_str()); error->all(FLERR, msg);
} }
} }
// Set the new values for PM parameters // Set the new values for PM parameters
@ -441,7 +441,7 @@ void PairKIM::coeff(int narg, char **arg)
if (!numberOfParameters) { if (!numberOfParameters) {
std::string msg("Incorrect args for pair coefficients \n"); std::string msg("Incorrect args for pair coefficients \n");
msg += "This model has No mutable parameters."; msg += "This model has No mutable parameters.";
error->all(FLERR, msg.c_str()); error->all(FLERR, msg);
} }
int kimerror; int kimerror;
@ -477,7 +477,7 @@ void PairKIM::coeff(int narg, char **arg)
msg += "This Model does not have the requested '"; msg += "This Model does not have the requested '";
msg += paramname; msg += paramname;
msg += "' parameter."; msg += "' parameter.";
error->all(FLERR, msg.c_str()); error->all(FLERR, msg);
} }
// Get the index_range for the requested parameter // Get the index_range for the requested parameter
@ -493,7 +493,7 @@ void PairKIM::coeff(int narg, char **arg)
msg += "Expected integer parameter(s) instead of '"; msg += "Expected integer parameter(s) instead of '";
msg += argtostr; msg += argtostr;
msg += "' in index_range."; msg += "' in index_range.";
error->all(FLERR, msg.c_str()); error->all(FLERR, msg);
} }
std::string::size_type npos = argtostr.find(':'); std::string::size_type npos = argtostr.find(':');
@ -510,7 +510,7 @@ void PairKIM::coeff(int narg, char **arg)
msg += "' parameter with extent of '"; msg += "' parameter with extent of '";
msg += SNUM(extent); msg += SNUM(extent);
msg += "' ."; msg += "' .";
error->all(FLERR, msg.c_str()); error->all(FLERR, msg);
} }
} else { } else {
std::stringstream str(argtostr); std::stringstream str(argtostr);
@ -522,7 +522,7 @@ void PairKIM::coeff(int narg, char **arg)
msg += "' parameter with extent of '"; msg += "' parameter with extent of '";
msg += SNUM(extent); msg += SNUM(extent);
msg += "' ."; msg += "' .";
error->all(FLERR, msg.c_str()); error->all(FLERR, msg);
} }
nubound = nlbound; nubound = nlbound;
} }
@ -530,7 +530,7 @@ void PairKIM::coeff(int narg, char **arg)
std::string msg = std::string msg =
"Wrong number of arguments for pair coefficients.\n"; "Wrong number of arguments for pair coefficients.\n";
msg += "Index range after parameter name is mandatory."; msg += "Index range after parameter name is mandatory.";
error->all(FLERR, msg.c_str()); error->all(FLERR, msg);
} }
// Parameter values // Parameter values
@ -561,7 +561,7 @@ void PairKIM::coeff(int narg, char **arg)
msg += "' values are requested for '"; msg += "' values are requested for '";
msg += paramname; msg += paramname;
msg += "' parameter."; msg += "' parameter.";
error->all(FLERR, msg.c_str()); error->all(FLERR, msg);
} }
} }
@ -1122,7 +1122,7 @@ void PairKIM::set_kim_model_has_flags()
KIM_SUPPORT_STATUS_required)) { KIM_SUPPORT_STATUS_required)) {
std::string msg("KIM Model requires unsupported compute argument: "); std::string msg("KIM Model requires unsupported compute argument: ");
msg += KIM_ComputeArgumentName_ToString(computeArgumentName); msg += KIM_ComputeArgumentName_ToString(computeArgumentName);
error->all(FLERR, msg.c_str()); error->all(FLERR, msg);
} }
} }

6
src/USER-DPD/fix_rx.cpp
View File

@ -124,7 +124,7 @@ FixRX::FixRX(LAMMPS *lmp, int narg, char **arg) :
else { else {
std::string errmsg = "Illegal command " + std::string(word) std::string errmsg = "Illegal command " + std::string(word)
+ " expected \"sparse\" or \"dense\"\n"; + " expected \"sparse\" or \"dense\"\n";
error->all(FLERR, errmsg.c_str()); error->all(FLERR, errmsg);
} }
if (comm->me == 0 and Verbosity > 1){ if (comm->me == 0 and Verbosity > 1){
@ -134,7 +134,7 @@ FixRX::FixRX(LAMMPS *lmp, int narg, char **arg) :
else else
msg += std::string("dense"); msg += std::string("dense");
error->message(FLERR, msg.c_str()); error->message(FLERR, msg);
} }
} }
@ -149,7 +149,7 @@ FixRX::FixRX(LAMMPS *lmp, int narg, char **arg) :
odeIntegrationFlag = ODE_LAMMPS_RKF45; odeIntegrationFlag = ODE_LAMMPS_RKF45;
else { else {
std::string errmsg = "Illegal ODE integration type: " + std::string(word); std::string errmsg = "Illegal ODE integration type: " + std::string(word);
error->all(FLERR, errmsg.c_str()); error->all(FLERR, errmsg);
} }
} }

99
src/USER-MISC/pair_mesocnt.cpp
View File

@ -34,6 +34,7 @@
#include "error.h" #include "error.h"
#include "update.h" #include "update.h"
#include "utils.h" #include "utils.h"
#include "fmt/format.h"
#include "math_const.h" #include "math_const.h"
#include "math_extra.h" #include "math_extra.h"
@ -759,11 +760,9 @@ void PairMesoCNT::read_file()
// open file // open file
fp = force->open_potential(file); fp = force->open_potential(file);
if (fp == NULL) { if (fp == NULL)
std::string str("Cannot open mesocnt file: "); error->one(FLERR,fmt::format("Cannot open mesocnt file: {}",file));
str += file;
error->one(FLERR,str.c_str());
}
utils::sfgets(FLERR,line,MAXLINE,fp,file,error); utils::sfgets(FLERR,line,MAXLINE,fp,file,error);
// potential parameters // potential parameters
@ -771,18 +770,15 @@ void PairMesoCNT::read_file()
utils::sfgets(FLERR,line,MAXLINE,fp,file,error); utils::sfgets(FLERR,line,MAXLINE,fp,file,error);
num = sscanf(line,"%d %d %d %d", num = sscanf(line,"%d %d %d %d",
&uinf_points,&gamma_points,&phi_points,&usemi_points); &uinf_points,&gamma_points,&phi_points,&usemi_points);
if (num != 4) { if (num != 4)
std::string str("Could not correctly parse line 2 in mesocnt file: "); error->one(FLERR,fmt::format("Could not correctly parse line 2 in "
str += file; "mesocnt file: {}",file));
error->one(FLERR,str.c_str());
}
utils::sfgets(FLERR,line,MAXLINE,fp,file,error); utils::sfgets(FLERR,line,MAXLINE,fp,file,error);
num = sscanf(line,"%lg %lg %lg %lg",&r_ang,&sig_ang,&delta1,&delta2); num = sscanf(line,"%lg %lg %lg %lg",&r_ang,&sig_ang,&delta1,&delta2);
if (num != 4) { if (num != 4)
std::string str("Could not correctly parse line 3 in mesocnt file: "); error->one(FLERR,fmt::format("Could not correctly parse line 3 in "
str += file; "mesocnt file: {}",file));
error->one(FLERR,str.c_str());
}
} }
MPI_Bcast(&uinf_points,1,MPI_INT,0,world); MPI_Bcast(&uinf_points,1,MPI_INT,0,world);
@ -850,11 +846,9 @@ void PairMesoCNT::read_data(FILE *fp, double *data,
double x,xtemp,dxtemp; double x,xtemp,dxtemp;
for (int i = 0; i < ninput; i++) { for (int i = 0; i < ninput; i++) {
if (NULL == fgets(line,MAXLINE,fp)) { if (NULL == fgets(line,MAXLINE,fp))
std::string str("Premature end of file in pair table "); error->one(FLERR,fmt::format("Premature end of file in pair table: {}",file));
str += file;
error->one(FLERR,str.c_str());
}
if (i > 0) xtemp = x; if (i > 0) xtemp = x;
if (2 != sscanf(line,"%lg %lg",&x,&data[i])) cerror++; if (2 != sscanf(line,"%lg %lg",&x,&data[i])) cerror++;
if (i == 0) { if (i == 0) {
@ -869,24 +863,18 @@ void PairMesoCNT::read_data(FILE *fp, double *data,
// warn if data was read incompletely, e.g. columns were missing // warn if data was read incompletely, e.g. columns were missing
if (cerror) { if (cerror) {
char str[128]; std::string mesg = fmt::format("{} of {} lines were incomplete or could "
sprintf(str,"%d of %d lines were incomplete\n" "or could not be parsed completely in "
" or could not be parsed completely\n" " pair table: {}",cerror,ninput,file);
" in pair table ",cerror,ninput); error->warning(FLERR,mesg);
std::string errstr = str;
errstr += file;
error->warning(FLERR,errstr.c_str());
} }
// warn if spacing between data points is not constant // warn if spacing between data points is not constant
if (serror) { if (serror) {
char str[128]; std::string mesg = fmt::format("{} spacings in first column were different "
sprintf(str,"%d spacings in first column were different\n" " from first spacing in pair table: {}",serror,file);
" from first spacing in pair table ",serror); error->warning(FLERR,mesg);
std::string errstr = str;
errstr += file;
error->warning(FLERR,errstr.c_str());
} }
} }
@ -911,11 +899,9 @@ void PairMesoCNT::read_data(FILE *fp, double **data,
for (int i = 0; i < ninput; i++) { for (int i = 0; i < ninput; i++) {
if (i > 0) xtemp = x; if (i > 0) xtemp = x;
for (int j = 0; j < ninput; j++) { for (int j = 0; j < ninput; j++) {
if (NULL == fgets(line,MAXLINE,fp)) { if (NULL == fgets(line,MAXLINE,fp))
std::string str("Premature end of file in pair table "); error->one(FLERR,fmt::format("Premature end of file in pair table: {}",file));
str += file;
error->one(FLERR,str.c_str());
}
if (j > 0) ytemp = y; if (j > 0) ytemp = y;
if (3 != sscanf(line,"%lg %lg %lg",&x,&y,&data[i][j])) cerror++; if (3 != sscanf(line,"%lg %lg %lg",&x,&y,&data[i][j])) cerror++;
if (i == 0 && j == 0) ystart = y; if (i == 0 && j == 0) ystart = y;
@ -936,34 +922,21 @@ void PairMesoCNT::read_data(FILE *fp, double **data,
// warn if data was read incompletely, e.g. columns were missing // warn if data was read incompletely, e.g. columns were missing
if (cerror) { if (cerror)
char str[128]; error->warning(FLERR,fmt::format("{} of {} lines were incomplete or could "
sprintf(str,"%d of %d lines were incomplete\n" "not be parsed completely in pair table: {}",
" or could not be parsed completely\n" cerror,ninput*ninput,file));
" in pair table ",cerror,ninput*ninput);
std::string errstr = str;
errstr += file;
error->warning(FLERR,errstr.c_str());
}
// warn if spacing between data points is not constant // warn if spacing between data points is not constant
if (sxerror) { if (sxerror)
char str[128]; error->warning(FLERR,fmt::format("{} spacings in first column were different "
sprintf(str,"%d spacings in first column were different\n" " from first spacing in pair table: {}",
" from first spacing in pair table ",sxerror); sxerror,file));
std::string errstr = str; if (syerror)
errstr += file; error->warning(FLERR,fmt::format("{} spacings in second column were different "
error->warning(FLERR,errstr.c_str()); " from first spacing in pair table: {}",
} syerror,file));
if (syerror) {
char str[128];
sprintf(str,"%d spacings in second column were different\n"
" from first spacing in pair table ",syerror);
std::string errstr = str;
errstr += file;
error->warning(FLERR,errstr.c_str());
}
} }
/* ---------------------------------------------------------------------- /* ----------------------------------------------------------------------

2
src/atom.cpp
View File

@ -758,7 +758,7 @@ AtomVec *Atom::new_avec(const std::string &style, int trysuffix, int &sflag)
return avec_creator(lmp); return avec_creator(lmp);
} }
error->all(FLERR,utils::check_packages_for_style("atom",style,lmp).c_str()); error->all(FLERR,utils::check_packages_for_style("atom",style,lmp));
return NULL; return NULL;
} }

4
src/balance.cpp
View File

@ -475,7 +475,9 @@ void Balance::options(int iarg, int narg, char **arg)
if (outflag && comm->me == 0) { if (outflag && comm->me == 0) {
fp = fopen(arg[outarg],"w"); fp = fopen(arg[outarg],"w");
if (fp == NULL) error->one(FLERR,"Cannot open (fix) balance output file"); if (fp == NULL)
error->one(FLERR,fmt::format("Cannot open (fix) balance output file {}: {}",
arg[outarg], utils::getsyserror()));
} }
} }

6
src/bond.cpp
View File

@ -21,6 +21,8 @@
#include "atom_masks.h" #include "atom_masks.h"
#include "memory.h" #include "memory.h"
#include "error.h" #include "error.h"
#include "utils.h"
#include "fmt/format.h"
using namespace LAMMPS_NS; using namespace LAMMPS_NS;
@ -254,7 +256,9 @@ void Bond::write_file(int narg, char **arg)
FILE *fp; FILE *fp;
if (me == 0) { if (me == 0) {
fp = fopen(arg[4],"a"); fp = fopen(arg[4],"a");
if (fp == NULL) error->one(FLERR,"Cannot open bond_write file"); if (fp == NULL)
error->one(FLERR,fmt::format("Cannot open bond_write file {}: {}",
arg[4], utils::getsyserror()));
} }
// initialize potentials before evaluating bond potential // initialize potentials before evaluating bond potential

12
src/change_box.cpp
View File

@ -26,6 +26,8 @@
#include "group.h" #include "group.h"
#include "error.h" #include "error.h"
#include "force.h" #include "force.h"
#include "utils.h"
#include "fmt/format.h"
using namespace LAMMPS_NS; using namespace LAMMPS_NS;
@ -388,12 +390,10 @@ void ChangeBox::command(int narg, char **arg)
bigint natoms; bigint natoms;
bigint nblocal = atom->nlocal; bigint nblocal = atom->nlocal;
MPI_Allreduce(&nblocal,&natoms,1,MPI_LMP_BIGINT,MPI_SUM,world); MPI_Allreduce(&nblocal,&natoms,1,MPI_LMP_BIGINT,MPI_SUM,world);
if (natoms != atom->natoms && comm->me == 0) { if (natoms != atom->natoms && comm->me == 0)
char str[128]; error->warning(FLERR,fmt::format("Lost atoms via change_box: "
sprintf(str,"Lost atoms via change_box: original " BIGINT_FORMAT "original {} current {}",
" current " BIGINT_FORMAT,atom->natoms,natoms); atom->natoms,natoms));
error->warning(FLERR,str);
}
} }
/* ---------------------------------------------------------------------- /* ----------------------------------------------------------------------

20
src/comm.cpp
View File

@ -679,23 +679,19 @@ double Comm::get_comm_cutoff()
if (!force->pair && (cutghostuser == 0.0)) { if (!force->pair && (cutghostuser == 0.0)) {
maxcommcutoff = MAX(maxcommcutoff,maxbondcutoff); maxcommcutoff = MAX(maxcommcutoff,maxbondcutoff);
} else { } else {
if ((me == 0) && (maxbondcutoff > maxcommcutoff)) { if ((me == 0) && (maxbondcutoff > maxcommcutoff))
char mesg[256]; error->warning(FLERR,fmt::format("Communication cutoff {} is shorter "
snprintf(mesg,256,"Communication cutoff %g is shorter than a bond " "than a bond length based estimate of "
"length based estimate of %g. This may lead to errors.", "{}. This may lead to errors.",
maxcommcutoff,maxbondcutoff); maxcommcutoff,maxbondcutoff));
error->warning(FLERR,mesg);
}
} }
// print warning if neighborlist cutoff overrides user cutoff // print warning if neighborlist cutoff overrides user cutoff
if ((me == 0) && (update->setupflag == 1)) { if ((me == 0) && (update->setupflag == 1)) {
if ((cutghostuser > 0.0) && (maxcommcutoff > cutghostuser)) { if ((cutghostuser > 0.0) && (maxcommcutoff > cutghostuser))
char mesg[128]; error->warning(FLERR,fmt::format("Communication cutoff adjusted to {}",
snprintf(mesg,128,"Communication cutoff adjusted to %g",maxcommcutoff); maxcommcutoff));
error->warning(FLERR,mesg);
}
} }
return maxcommcutoff; return maxcommcutoff;

11
src/displace_atoms.cpp
View File

@ -34,6 +34,7 @@
#include "math_extra.h" #include "math_extra.h"
#include "memory.h" #include "memory.h"
#include "error.h" #include "error.h"
#include "fmt/format.h"
using namespace LAMMPS_NS; using namespace LAMMPS_NS;
using namespace MathConst; using namespace MathConst;
@ -353,12 +354,10 @@ void DisplaceAtoms::command(int narg, char **arg)
bigint natoms; bigint natoms;
bigint nblocal = atom->nlocal; bigint nblocal = atom->nlocal;
MPI_Allreduce(&nblocal,&natoms,1,MPI_LMP_BIGINT,MPI_SUM,world); MPI_Allreduce(&nblocal,&natoms,1,MPI_LMP_BIGINT,MPI_SUM,world);
if (natoms != atom->natoms && comm->me == 0) { if (natoms != atom->natoms && comm->me == 0)
char str[128]; error->warning(FLERR,fmt::format("Lost atoms via displace_atoms: "
sprintf(str,"Lost atoms via displace_atoms: original " BIGINT_FORMAT "original {} current {}",
" current " BIGINT_FORMAT,atom->natoms,natoms); atom->natoms,natoms));
error->warning(FLERR,str);
}
} }
/* ---------------------------------------------------------------------- /* ----------------------------------------------------------------------

4
src/domain.cpp
View File

@ -158,7 +158,7 @@ void Domain::init()
std::string mesg = "Must not have multiple fixes change box parameter "; std::string mesg = "Must not have multiple fixes change box parameter ";
#define CHECK_BOX_FIX_ERROR(par) \ #define CHECK_BOX_FIX_ERROR(par) \
if (box_change_ ## par > 1) error->all(FLERR,(mesg + #par).c_str()) if (box_change_ ## par > 1) error->all(FLERR,(mesg + #par))
CHECK_BOX_FIX_ERROR(x); CHECK_BOX_FIX_ERROR(x);
CHECK_BOX_FIX_ERROR(y); CHECK_BOX_FIX_ERROR(y);
@ -1787,7 +1787,7 @@ void Domain::add_region(int narg, char **arg)
if (region_map->find(arg[1]) != region_map->end()) { if (region_map->find(arg[1]) != region_map->end()) {
RegionCreator region_creator = (*region_map)[arg[1]]; RegionCreator region_creator = (*region_map)[arg[1]];
regions[nregion] = region_creator(lmp, narg, arg); regions[nregion] = region_creator(lmp, narg, arg);
} else error->all(FLERR,utils::check_packages_for_style("region",arg[1],lmp).c_str()); } else error->all(FLERR,utils::check_packages_for_style("region",arg[1],lmp));
// initialize any region variables via init() // initialize any region variables via init()
// in case region is used between runs, e.g. to print a variable // in case region is used between runs, e.g. to print a variable

118
src/error.cpp
View File

@ -15,10 +15,13 @@
#include <mpi.h> #include <mpi.h>
#include <cstdlib> #include <cstdlib>
#include <cstring> #include <cstring>
#include <string>
#include "universe.h" #include "universe.h"
#include "output.h" #include "output.h"
#include "input.h" #include "input.h"
#include "accelerator_kokkos.h" #include "accelerator_kokkos.h"
#include "utils.h"
#include "fmt/format.h"
#if defined(LAMMPS_EXCEPTIONS) #if defined(LAMMPS_EXCEPTIONS)
#include "update.h" #include "update.h"
@ -28,23 +31,19 @@ using namespace LAMMPS_NS;
// helper function to truncate a string to a segment starting with "src/"; // helper function to truncate a string to a segment starting with "src/";
static const char *truncpath(const char *path) static std::string truncpath(const std::string &path)
{ {
if (path) { std::size_t found = path.find("src/");
int len = strlen(path); if (found != std::string::npos)
for (int i = len-4; i > 0; --i) { return path.substr(found);
if (strncmp("src/",path+i,4) == 0) else return path;
return path+i;
}
}
return path;
} }
/* ---------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- */
Error::Error(LAMMPS *lmp) : Pointers(lmp) { Error::Error(LAMMPS *lmp) : Pointers(lmp) {
#ifdef LAMMPS_EXCEPTIONS #ifdef LAMMPS_EXCEPTIONS
last_error_message = NULL; last_error_message.clear();
last_error_type = ERROR_NONE; last_error_type = ERROR_NONE;
#endif #endif
} }
@ -55,15 +54,14 @@ Error::Error(LAMMPS *lmp) : Pointers(lmp) {
no abort, so insure all procs in universe call, else will hang no abort, so insure all procs in universe call, else will hang
------------------------------------------------------------------------- */ ------------------------------------------------------------------------- */
void Error::universe_all(const char *file, int line, const char *str) void Error::universe_all(const std::string &file, int line, const std::string &str)
{ {
MPI_Barrier(universe->uworld); MPI_Barrier(universe->uworld);
std::string mesg = fmt::format("ERROR: {} ({}:{})\n",
str,truncpath(file),line);
if (universe->me == 0) { if (universe->me == 0) {
if (universe->uscreen) fprintf(universe->uscreen, if (universe->uscreen) fputs(mesg.c_str(),universe->uscreen);
"ERROR: %s (%s:%d)\n",str,truncpath(file),line); if (universe->ulogfile) fputs(mesg.c_str(),universe->ulogfile);
if (universe->ulogfile) fprintf(universe->ulogfile,
"ERROR: %s (%s:%d)\n",str,truncpath(file),line);
} }
if (output) delete output; if (output) delete output;
@ -80,9 +78,7 @@ void Error::universe_all(const char *file, int line, const char *str)
if (update) update->whichflag = 0; if (update) update->whichflag = 0;
char msg[100]; throw LAMMPSException(mesg);
snprintf(msg, 100, "ERROR: %s (%s:%d)\n", str, truncpath(file), line);
throw LAMMPSException(msg);
#else #else
if (lmp->kokkos) Kokkos::finalize(); if (lmp->kokkos) Kokkos::finalize();
MPI_Finalize(); MPI_Finalize();
@ -95,11 +91,11 @@ void Error::universe_all(const char *file, int line, const char *str)
forces abort of entire universe if any proc in universe calls forces abort of entire universe if any proc in universe calls
------------------------------------------------------------------------- */ ------------------------------------------------------------------------- */
void Error::universe_one(const char *file, int line, const char *str) void Error::universe_one(const std::string &file, int line, const std::string &str)
{ {
if (universe->uscreen) std::string mesg = fmt::format("ERROR on proc {}: {} ({}:{})\n",
fprintf(universe->uscreen,"ERROR on proc %d: %s (%s:%d)\n", universe->me,str,truncpath(file),line);
universe->me,str,truncpath(file),line); if (universe->uscreen) fputs(mesg.c_str(),universe->uscreen);
#ifdef LAMMPS_EXCEPTIONS #ifdef LAMMPS_EXCEPTIONS
@ -108,9 +104,7 @@ void Error::universe_one(const char *file, int line, const char *str)
if (update) update->whichflag = 0; if (update) update->whichflag = 0;
char msg[100]; throw LAMMPSAbortException(mesg, universe->uworld);
snprintf(msg, 100, "ERROR: %s (%s:%d)\n", str, truncpath(file), line);
throw LAMMPSAbortException(msg, universe->uworld);
#else #else
MPI_Abort(universe->uworld,1); MPI_Abort(universe->uworld,1);
#endif #endif
@ -121,11 +115,11 @@ void Error::universe_one(const char *file, int line, const char *str)
prints a warning message to the screen prints a warning message to the screen
------------------------------------------------------------------------- */ ------------------------------------------------------------------------- */
void Error::universe_warn(const char *file, int line, const char *str) void Error::universe_warn(const std::string &file, int line, const std::string &str)
{ {
if (universe->uscreen) if (universe->uscreen)
fprintf(universe->uscreen,"WARNING on proc %d: %s (%s:%d)\n", fmt::print(universe->uscreen,"WARNING on proc {}: {} ({}:{})\n",
universe->me,str,truncpath(file),line); universe->me,str,truncpath(file),line);
} }
/* ---------------------------------------------------------------------- /* ----------------------------------------------------------------------
@ -135,23 +129,19 @@ void Error::universe_warn(const char *file, int line, const char *str)
force MPI_Abort if running in multi-partition mode force MPI_Abort if running in multi-partition mode
------------------------------------------------------------------------- */ ------------------------------------------------------------------------- */
void Error::all(const char *file, int line, const char *str) void Error::all(const std::string &file, int line, const std::string &str)
{ {
MPI_Barrier(world); MPI_Barrier(world);
int me; int me;
const char *lastcmd = (const char*)"(unknown)"; std::string lastcmd = "(unknown)";
MPI_Comm_rank(world,&me); MPI_Comm_rank(world,&me);
if (me == 0) { if (me == 0) {
if (input && input->line) lastcmd = input->line; if (input && input->line) lastcmd = input->line;
if (screen) fprintf(screen,"ERROR: %s (%s:%d)\n" utils::logmesg(lmp,fmt::format("ERROR: {} ({}:{})\nLast command: {}\n",
"Last command: %s\n", str,truncpath(file),line,lastcmd));
str,truncpath(file),line,lastcmd);
if (logfile) fprintf(logfile,"ERROR: %s (%s:%d)\n"
"Last command: %s\n",
str,truncpath(file),line,lastcmd);
} }
#ifdef LAMMPS_EXCEPTIONS #ifdef LAMMPS_EXCEPTIONS
@ -161,8 +151,8 @@ void Error::all(const char *file, int line, const char *str)
if (update) update->whichflag = 0; if (update) update->whichflag = 0;
char msg[100]; std::string msg = fmt::format("ERROR: {} ({}:{})\n",
snprintf(msg, 100, "ERROR: %s (%s:%d)\n", str, truncpath(file), line); str, truncpath(file), line);
if (universe->nworlds > 1) { if (universe->nworlds > 1) {
throw LAMMPSAbortException(msg, universe->uworld); throw LAMMPSAbortException(msg, universe->uworld);
@ -188,24 +178,20 @@ void Error::all(const char *file, int line, const char *str)
forces abort of entire world (and universe) if any proc in world calls forces abort of entire world (and universe) if any proc in world calls
------------------------------------------------------------------------- */ ------------------------------------------------------------------------- */
void Error::one(const char *file, int line, const char *str) void Error::one(const std::string &file, int line, const std::string &str)
{ {
int me; int me;
const char *lastcmd = (const char*)"(unknown)"; std::string lastcmd = "(unknown)";
MPI_Comm_rank(world,&me); MPI_Comm_rank(world,&me);
if (input && input->line) lastcmd = input->line; if (input && input->line) lastcmd = input->line;
if (screen) fprintf(screen,"ERROR on proc %d: %s (%s:%d)\n" std::string mesg = fmt::format("ERROR on proc {}: {} ({}:{})\n",
"Last command: %s\n", me,str,truncpath(file),line,lastcmd);
me,str,truncpath(file),line,lastcmd); utils::logmesg(lmp,mesg);
if (logfile) fprintf(logfile,"ERROR on proc %d: %s (%s:%d)\n"
"Last command: %s\n",
me,str,truncpath(file),line,lastcmd);
if (universe->nworlds > 1) if (universe->nworlds > 1)
if (universe->uscreen) if (universe->uscreen)
fprintf(universe->uscreen,"ERROR on proc %d: %s (%s:%d)\n", fputs(mesg.c_str(),universe->uscreen);
universe->me,str,truncpath(file),line);
#ifdef LAMMPS_EXCEPTIONS #ifdef LAMMPS_EXCEPTIONS
@ -214,9 +200,7 @@ void Error::one(const char *file, int line, const char *str)
if (update) update->whichflag = 0; if (update) update->whichflag = 0;
char msg[100]; throw LAMMPSAbortException(mesg, world);
snprintf(msg, 100, "ERROR on proc %d: %s (%s:%d)\n", me, str, truncpath(file), line);
throw LAMMPSAbortException(msg, world);
#else #else
if (screen) fflush(screen); if (screen) fflush(screen);
if (logfile) fflush(logfile); if (logfile) fflush(logfile);
@ -229,11 +213,12 @@ void Error::one(const char *file, int line, const char *str)
only write to screen if non-NULL on this proc since could be file only write to screen if non-NULL on this proc since could be file
------------------------------------------------------------------------- */ ------------------------------------------------------------------------- */
void Error::warning(const char *file, int line, const char *str, int logflag) void Error::warning(const std::string &file, int line, const std::string &str, int logflag)
{ {
if (screen) fprintf(screen,"WARNING: %s (%s:%d)\n",str,truncpath(file),line); std::string mesg = fmt::format("WARNING: {} ({}:{})\n",
if (logflag && logfile) fprintf(logfile,"WARNING: %s (%s:%d)\n", str,truncpath(file),line);
str,truncpath(file),line); if (screen) fputs(mesg.c_str(),screen);
if (logflag && logfile) fputs(mesg.c_str(),logfile);
} }
/* ---------------------------------------------------------------------- /* ----------------------------------------------------------------------
@ -241,10 +226,12 @@ void Error::warning(const char *file, int line, const char *str, int logflag)
write message to screen and logfile (if logflag is set) write message to screen and logfile (if logflag is set)
------------------------------------------------------------------------- */ ------------------------------------------------------------------------- */
void Error::message(const char *file, int line, const char *str, int logflag) void Error::message(const std::string &file, int line, const std::string &str, int logflag)
{ {
if (screen) fprintf(screen,"%s (%s:%d)\n",str,truncpath(file),line); std::string mesg = fmt::format("{} ({}:{})\n",str,truncpath(file),line);
if (logflag && logfile) fprintf(logfile,"%s (%s:%d)\n",str,truncpath(file),line);
if (screen) fputs(mesg.c_str(),screen);
if (logflag && logfile) fputs(mesg.c_str(),logfile);
} }
/* ---------------------------------------------------------------------- /* ----------------------------------------------------------------------
@ -273,7 +260,7 @@ void Error::done(int status)
compiled with -DLAMMPS_EXCEPTIONS) compiled with -DLAMMPS_EXCEPTIONS)
------------------------------------------------------------------------- */ ------------------------------------------------------------------------- */
char * Error::get_last_error() const std::string Error::get_last_error() const
{ {
return last_error_message; return last_error_message;
} }
@ -293,16 +280,9 @@ ErrorType Error::get_last_error_type() const
(only used if compiled with -DLAMMPS_EXCEPTIONS) (only used if compiled with -DLAMMPS_EXCEPTIONS)
------------------------------------------------------------------------- */ ------------------------------------------------------------------------- */
void Error::set_last_error(const char * msg, ErrorType type) void Error::set_last_error(const std::string &msg, ErrorType type)
{ {
delete [] last_error_message; last_error_message = msg;
if(msg) {
last_error_message = new char[strlen(msg)+1];
strcpy(last_error_message, msg);
} else {
last_error_message = NULL;
}
last_error_type = type; last_error_type = type;
} }
#endif #endif

21
src/error.h
View File

@ -15,6 +15,7 @@
#define LMP_ERROR_H #define LMP_ERROR_H
#include "pointers.h" #include "pointers.h"
#include <string>
#ifdef LAMMPS_EXCEPTIONS #ifdef LAMMPS_EXCEPTIONS
#include "exceptions.h" #include "exceptions.h"
@ -26,23 +27,23 @@ class Error : protected Pointers {
public: public:
Error(class LAMMPS *); Error(class LAMMPS *);
void universe_all(const char *, int, const char *); void universe_all(const std::string &, int, const std::string &);
void universe_one(const char *, int, const char *); void universe_one(const std::string &, int, const std::string &);
void universe_warn(const char *, int, const char *); void universe_warn(const std::string &, int, const std::string &);
void all(const char *, int, const char *); void all(const std::string &, int, const std::string &);
void one(const char *, int, const char *); void one(const std::string &, int, const std::string &);
void warning(const char *, int, const char *, int = 1); void warning(const std::string &, int, const std::string &, int = 1);
void message(const char *, int, const char *, int = 1); void message(const std::string &, int, const std::string &, int = 1);
void done(int = 0); // 1 would be fully backwards compatible void done(int = 0); // 1 would be fully backwards compatible
#ifdef LAMMPS_EXCEPTIONS #ifdef LAMMPS_EXCEPTIONS
char * get_last_error() const; std::string get_last_error() const;
ErrorType get_last_error_type() const; ErrorType get_last_error_type() const;
void set_last_error(const char * msg, ErrorType type = ERROR_NORMAL); void set_last_error(const std::string &msg, ErrorType type = ERROR_NORMAL);
private: private:
char * last_error_message; std::string last_error_message;
ErrorType last_error_type; ErrorType last_error_type;
#endif #endif
}; };

4
src/exceptions.h
View File

@ -25,7 +25,7 @@ class LAMMPSException : public std::exception
public: public:
std::string message; std::string message;
LAMMPSException(std::string msg) : message(msg) { LAMMPSException(const std::string &msg) : message(msg) {
} }
~LAMMPSException() throw() { ~LAMMPSException() throw() {
@ -40,7 +40,7 @@ class LAMMPSAbortException : public LAMMPSException {
public: public:
MPI_Comm universe; MPI_Comm universe;
LAMMPSAbortException(std::string msg, MPI_Comm universe) : LAMMPSAbortException(const std::string &msg, MPI_Comm universe) :
LAMMPSException(msg), LAMMPSException(msg),
universe(universe) universe(universe)
{ {

10
src/fix_ave_chunk.cpp
View File

@ -27,6 +27,8 @@
#include "variable.h" #include "variable.h"
#include "memory.h" #include "memory.h"
#include "error.h" #include "error.h"
#include "utils.h"
#include "fmt/format.h"
using namespace LAMMPS_NS; using namespace LAMMPS_NS;
using namespace FixConst; using namespace FixConst;
@ -223,11 +225,9 @@ FixAveChunk::FixAveChunk(LAMMPS *lmp, int narg, char **arg) :
if (iarg+2 > narg) error->all(FLERR,"Illegal fix ave/chunk command"); if (iarg+2 > narg) error->all(FLERR,"Illegal fix ave/chunk command");
if (me == 0) { if (me == 0) {
fp = fopen(arg[iarg+1],"w"); fp = fopen(arg[iarg+1],"w");
if (fp == NULL) { if (fp == NULL)
char str[128]; error->one(FLERR,fmt::format("Cannot open fix ave/chunk file {}: {}",
snprintf(str,128,"Cannot open fix ave/chunk file %s",arg[iarg+1]); arg[iarg+1], utils::getsyserror()));
error->one(FLERR,str);
}
} }
iarg += 2; iarg += 2;
} else if (strcmp(arg[iarg],"overwrite") == 0) { } else if (strcmp(arg[iarg],"overwrite") == 0) {

10
src/fix_ave_correlate.cpp
View File

@ -30,6 +30,8 @@
#include "memory.h" #include "memory.h"
#include "error.h" #include "error.h"
#include "force.h" #include "force.h"
#include "utils.h"
#include "fmt/format.h"
using namespace LAMMPS_NS; using namespace LAMMPS_NS;
using namespace FixConst; using namespace FixConst;
@ -148,11 +150,9 @@ FixAveCorrelate::FixAveCorrelate(LAMMPS * lmp, int narg, char **arg):
if (iarg+2 > narg) error->all(FLERR,"Illegal fix ave/correlate command"); if (iarg+2 > narg) error->all(FLERR,"Illegal fix ave/correlate command");
if (me == 0) { if (me == 0) {
fp = fopen(arg[iarg+1],"w"); fp = fopen(arg[iarg+1],"w");
if (fp == NULL) { if (fp == NULL)
char str[128]; error->one(FLERR,fmt::format("Cannot open fix ave/correlate file {}:"" {}",
snprintf(str,128,"Cannot open fix ave/correlate file %s",arg[iarg+1]); arg[iarg+1], utils::getsyserror()));
error->one(FLERR,str);
}
} }
iarg += 2; iarg += 2;
} else if (strcmp(arg[iarg],"overwrite") == 0) { } else if (strcmp(arg[iarg],"overwrite") == 0) {

10
src/fix_ave_histo.cpp
View File

@ -25,6 +25,8 @@
#include "memory.h" #include "memory.h"
#include "error.h" #include "error.h"
#include "force.h" #include "force.h"
#include "utils.h"
#include "fmt/format.h"
using namespace LAMMPS_NS; using namespace LAMMPS_NS;
using namespace FixConst; using namespace FixConst;
@ -963,11 +965,9 @@ void FixAveHisto::options(int iarg, int narg, char **arg)
if (iarg+2 > narg) error->all(FLERR,"Illegal fix ave/histo command"); if (iarg+2 > narg) error->all(FLERR,"Illegal fix ave/histo command");
if (me == 0) { if (me == 0) {
fp = fopen(arg[iarg+1],"w"); fp = fopen(arg[iarg+1],"w");
if (fp == NULL) { if (fp == NULL)
char str[128]; error->one(FLERR,fmt::format("Cannot open fix ave/histo file {}: {}",
snprintf(str,128,"Cannot open fix ave/histo file %s",arg[iarg+1]); arg[iarg+1], utils::getsyserror()));
error->one(FLERR,str);
}
} }
iarg += 2; iarg += 2;
} else if (strcmp(arg[iarg],"kind") == 0) { } else if (strcmp(arg[iarg],"kind") == 0) {

10
src/fix_ave_time.cpp
View File

@ -28,6 +28,8 @@
#include "variable.h" #include "variable.h"
#include "memory.h" #include "memory.h"
#include "error.h" #include "error.h"
#include "utils.h"
#include "fmt/format.h"
using namespace LAMMPS_NS; using namespace LAMMPS_NS;
using namespace FixConst; using namespace FixConst;
@ -1043,11 +1045,9 @@ void FixAveTime::options(int iarg, int narg, char **arg)
if (iarg+2 > narg) error->all(FLERR,"Illegal fix ave/time command"); if (iarg+2 > narg) error->all(FLERR,"Illegal fix ave/time command");
if (me == 0) { if (me == 0) {
fp = fopen(arg[iarg+1],"w"); fp = fopen(arg[iarg+1],"w");
if (fp == NULL) { if (fp == NULL)
char str[128]; error->one(FLERR,fmt::format("Cannot open fix ave/time file {}: {}",
snprintf(str,128,"Cannot open fix ave/time file %s",arg[iarg+1]); arg[iarg+1], utils::getsyserror()));
error->one(FLERR,str);
}
} }
iarg += 2; iarg += 2;
} else if (strcmp(arg[iarg],"ave") == 0) { } else if (strcmp(arg[iarg],"ave") == 0) {

9
src/fix_enforce2d.cpp
View File

@ -19,6 +19,7 @@
#include "modify.h" #include "modify.h"
#include "respa.h" #include "respa.h"
#include "error.h" #include "error.h"
#include "fmt/format.h"
using namespace LAMMPS_NS; using namespace LAMMPS_NS;
using namespace FixConst; using namespace FixConst;
@ -76,11 +77,9 @@ void FixEnforce2D::init()
if (modify->fix[i]->enforce2d_flag) { if (modify->fix[i]->enforce2d_flag) {
if (myindex < 0) if (myindex < 0)
flist[nfixlist++] = modify->fix[i]; flist[nfixlist++] = modify->fix[i];
else { else
char msg[256]; error->all(FLERR,fmt::format("Fix enforce2d must be defined after fix {}",
snprintf(msg,256,"Fix enforce2d must be defined after fix %s",modify->fix[i]->style); modify->fix[i]->style));
error->all(FLERR,msg);
}
} }
if (modify->fix[i] == this) myindex = i; if (modify->fix[i] == this) myindex = i;
} }

10
src/fix_print.cpp
View File

@ -21,6 +21,8 @@
#include "memory.h" #include "memory.h"
#include "error.h" #include "error.h"
#include "force.h" #include "force.h"
#include "utils.h"
#include "fmt/format.h"
using namespace LAMMPS_NS; using namespace LAMMPS_NS;
using namespace FixConst; using namespace FixConst;
@ -65,11 +67,9 @@ FixPrint::FixPrint(LAMMPS *lmp, int narg, char **arg) :
if (me == 0) { if (me == 0) {
if (strcmp(arg[iarg],"file") == 0) fp = fopen(arg[iarg+1],"w"); if (strcmp(arg[iarg],"file") == 0) fp = fopen(arg[iarg+1],"w");
else fp = fopen(arg[iarg+1],"a"); else fp = fopen(arg[iarg+1],"a");
if (fp == NULL) { if (fp == NULL)
char str[128]; error->one(FLERR,fmt::format("Cannot open fix print file {}: {}",
snprintf(str,128,"Cannot open fix print file %s",arg[iarg+1]); arg[iarg+1], utils::getsyserror()));
error->one(FLERR,str);
}
} }
iarg += 2; iarg += 2;
} else if (strcmp(arg[iarg],"screen") == 0) { } else if (strcmp(arg[iarg],"screen") == 0) {

31
src/fix_property_atom.cpp
View File

@ -19,6 +19,7 @@
#include "memory.h" #include "memory.h"
#include "error.h" #include "error.h"
#include "utils.h" #include "utils.h"
#include "fmt/format.h"
using namespace LAMMPS_NS; using namespace LAMMPS_NS;
using namespace FixConst; using namespace FixConst;
@ -221,11 +222,8 @@ void FixPropertyAtom::read_data_section(char *keyword, int n, char *buf,
int nwords = utils::count_words(buf); int nwords = utils::count_words(buf);
*next = '\n'; *next = '\n';
if (nwords != nvalue+1) { if (nwords != nvalue+1)
char str[128]; error->all(FLERR,fmt::format("Incorrect {} format in data file",keyword));
snprintf(str,128,"Incorrect %s format in data file",keyword);
error->all(FLERR,str);
}
char **values = new char*[nwords]; char **values = new char*[nwords];
@ -239,28 +237,21 @@ void FixPropertyAtom::read_data_section(char *keyword, int n, char *buf,
next = strchr(buf,'\n'); next = strchr(buf,'\n');
values[0] = strtok(buf," \t\n\r\f"); values[0] = strtok(buf," \t\n\r\f");
if (values[0] == NULL) { if (values[0] == NULL)
char str[128]; error->all(FLERR,fmt::format("Too few lines in {} section of data file",keyword));
snprintf(str,128,"Too few lines in %s section of data file",keyword);
error->one(FLERR,str);
}
int format_ok = 1; int format_ok = 1;
for (j = 1; j < nwords; j++) { for (j = 1; j < nwords; j++) {
values[j] = strtok(NULL," \t\n\r\f"); values[j] = strtok(NULL," \t\n\r\f");
if (values[j] == NULL) format_ok = 0; if (values[j] == NULL) format_ok = 0;
} }
if (!format_ok) { if (!format_ok)
char str[128]; error->all(FLERR,fmt::format("Incorrect {} format in data file",keyword));
snprintf(str,128,"Incorrect %s format in data file",keyword);
error->all(FLERR,str);
}
itag = ATOTAGINT(values[0]) + id_offset; itag = ATOTAGINT(values[0]) + id_offset;
if (itag <= 0 || itag > map_tag_max) { if (itag <= 0 || itag > map_tag_max)
char str[128]; error->all(FLERR,fmt::format("Invalid atom ID {} in {} section of "
snprintf(str,128,"Invalid atom ID in %s section of data file",keyword); "data file",itag, keyword));
error->one(FLERR,str);
}
// assign words in line to per-atom vectors // assign words in line to per-atom vectors

150
src/fix_restrain.cpp
View File

@ -29,6 +29,7 @@
#include "math_const.h" #include "math_const.h"
#include "memory.h" #include "memory.h"
#include "error.h" #include "error.h"
#include "fmt/format.h"
using namespace LAMMPS_NS; using namespace LAMMPS_NS;
using namespace FixConst; using namespace FixConst;
@ -82,8 +83,8 @@ FixRestrain::FixRestrain(LAMMPS *lmp, int narg, char **arg) :
if (strcmp(arg[iarg],"bond") == 0) { if (strcmp(arg[iarg],"bond") == 0) {
if (iarg+6 > narg) error->all(FLERR,"Illegal fix restrain command"); if (iarg+6 > narg) error->all(FLERR,"Illegal fix restrain command");
rstyle[nrestrain] = BOND; rstyle[nrestrain] = BOND;
ids[nrestrain][0] = force->inumeric(FLERR,arg[iarg+1]); ids[nrestrain][0] = force->tnumeric(FLERR,arg[iarg+1]);
ids[nrestrain][1] = force->inumeric(FLERR,arg[iarg+2]); ids[nrestrain][1] = force->tnumeric(FLERR,arg[iarg+2]);
kstart[nrestrain] = force->numeric(FLERR,arg[iarg+3]); kstart[nrestrain] = force->numeric(FLERR,arg[iarg+3]);
kstop[nrestrain] = force->numeric(FLERR,arg[iarg+4]); kstop[nrestrain] = force->numeric(FLERR,arg[iarg+4]);
deqstart[nrestrain] = force->numeric(FLERR,arg[iarg+5]); deqstart[nrestrain] = force->numeric(FLERR,arg[iarg+5]);
@ -97,8 +98,8 @@ FixRestrain::FixRestrain(LAMMPS *lmp, int narg, char **arg) :
} else if (strcmp(arg[iarg],"lbound") == 0) { } else if (strcmp(arg[iarg],"lbound") == 0) {
if (iarg+6 > narg) error->all(FLERR,"Illegal fix restrain command"); if (iarg+6 > narg) error->all(FLERR,"Illegal fix restrain command");
rstyle[nrestrain] = LBOUND; rstyle[nrestrain] = LBOUND;
ids[nrestrain][0] = force->inumeric(FLERR,arg[iarg+1]); ids[nrestrain][0] = force->tnumeric(FLERR,arg[iarg+1]);
ids[nrestrain][1] = force->inumeric(FLERR,arg[iarg+2]); ids[nrestrain][1] = force->tnumeric(FLERR,arg[iarg+2]);
kstart[nrestrain] = force->numeric(FLERR,arg[iarg+3]); kstart[nrestrain] = force->numeric(FLERR,arg[iarg+3]);
kstop[nrestrain] = force->numeric(FLERR,arg[iarg+4]); kstop[nrestrain] = force->numeric(FLERR,arg[iarg+4]);
deqstart[nrestrain] = force->numeric(FLERR,arg[iarg+5]); deqstart[nrestrain] = force->numeric(FLERR,arg[iarg+5]);
@ -112,9 +113,9 @@ FixRestrain::FixRestrain(LAMMPS *lmp, int narg, char **arg) :
} else if (strcmp(arg[iarg],"angle") == 0) { } else if (strcmp(arg[iarg],"angle") == 0) {
if (iarg+7 > narg) error->all(FLERR,"Illegal fix restrain command"); if (iarg+7 > narg) error->all(FLERR,"Illegal fix restrain command");
rstyle[nrestrain] = ANGLE; rstyle[nrestrain] = ANGLE;
ids[nrestrain][0] = force->inumeric(FLERR,arg[iarg+1]); ids[nrestrain][0] = force->tnumeric(FLERR,arg[iarg+1]);
ids[nrestrain][1] = force->inumeric(FLERR,arg[iarg+2]); ids[nrestrain][1] = force->tnumeric(FLERR,arg[iarg+2]);
ids[nrestrain][2] = force->inumeric(FLERR,arg[iarg+3]); ids[nrestrain][2] = force->tnumeric(FLERR,arg[iarg+3]);
kstart[nrestrain] = force->numeric(FLERR,arg[iarg+4]); kstart[nrestrain] = force->numeric(FLERR,arg[iarg+4]);
kstop[nrestrain] = force->numeric(FLERR,arg[iarg+5]); kstop[nrestrain] = force->numeric(FLERR,arg[iarg+5]);
target[nrestrain] = force->numeric(FLERR,arg[iarg+6]); target[nrestrain] = force->numeric(FLERR,arg[iarg+6]);
@ -124,10 +125,10 @@ FixRestrain::FixRestrain(LAMMPS *lmp, int narg, char **arg) :
if (iarg+8 > narg) error->all(FLERR,"Illegal fix restrain command"); if (iarg+8 > narg) error->all(FLERR,"Illegal fix restrain command");
rstyle[nrestrain] = DIHEDRAL; rstyle[nrestrain] = DIHEDRAL;
mult[nrestrain] = 1; mult[nrestrain] = 1;
ids[nrestrain][0] = force->inumeric(FLERR,arg[iarg+1]); ids[nrestrain][0] = force->tnumeric(FLERR,arg[iarg+1]);
ids[nrestrain][1] = force->inumeric(FLERR,arg[iarg+2]); ids[nrestrain][1] = force->tnumeric(FLERR,arg[iarg+2]);
ids[nrestrain][2] = force->inumeric(FLERR,arg[iarg+3]); ids[nrestrain][2] = force->tnumeric(FLERR,arg[iarg+3]);
ids[nrestrain][3] = force->inumeric(FLERR,arg[iarg+4]); ids[nrestrain][3] = force->tnumeric(FLERR,arg[iarg+4]);
kstart[nrestrain] = force->numeric(FLERR,arg[iarg+5]); kstart[nrestrain] = force->numeric(FLERR,arg[iarg+5]);
kstop[nrestrain] = force->numeric(FLERR,arg[iarg+6]); kstop[nrestrain] = force->numeric(FLERR,arg[iarg+6]);
target[nrestrain] = force->numeric(FLERR,arg[iarg+7]); target[nrestrain] = force->numeric(FLERR,arg[iarg+7]);
@ -271,24 +272,16 @@ void FixRestrain::restrain_bond(int m)
if (newton_bond) { if (newton_bond) {
if (i2 == -1 || i2 >= nlocal) return; if (i2 == -1 || i2 >= nlocal) return;
if (i1 == -1) { if (i1 == -1)
char str[128]; error->one(FLERR,fmt::format("Restrain atoms {} {} missing on "
sprintf(str, "proc {} at step {}", ids[m][0],ids[m][1],
"Restrain atoms %d %d missing on proc %d at step " BIGINT_FORMAT, comm->me,update->ntimestep));
ids[m][0],ids[m][1],
comm->me,update->ntimestep);
error->one(FLERR,str);
}
} else { } else {
if ((i1 == -1 || i1 >= nlocal) && (i2 == -1 || i2 >= nlocal)) return; if ((i1 == -1 || i1 >= nlocal) && (i2 == -1 || i2 >= nlocal)) return;
if (i1 == -1 || i2 == -1) { if (i1 == -1 || i2 == -1)
char str[128]; error->one(FLERR,fmt::format("Restrain atoms {} {} missing on "
sprintf(str, "proc {} at step {}", ids[m][0],ids[m][1],
"Restrain atoms %d %d missing on proc %d at step " BIGINT_FORMAT, comm->me,update->ntimestep));
ids[m][0],ids[m][1],
comm->me,update->ntimestep);
error->one(FLERR,str);
}
} }
delx = x[i1][0] - x[i2][0]; delx = x[i1][0] - x[i2][0];
@ -352,24 +345,16 @@ void FixRestrain::restrain_lbound(int m)
if (newton_bond) { if (newton_bond) {
if (i2 == -1 || i2 >= nlocal) return; if (i2 == -1 || i2 >= nlocal) return;
if (i1 == -1) { if (i1 == -1)
char str[128]; error->one(FLERR,fmt::format("Restrain atoms {} {} missing on "
sprintf(str, "proc {} at step {}",ids[m][0],ids[m][1],
"Restrain atoms %d %d missing on proc %d at step " BIGINT_FORMAT, comm->me,update->ntimestep));
ids[m][0],ids[m][1],
comm->me,update->ntimestep);
error->one(FLERR,str);
}
} else { } else {
if ((i1 == -1 || i1 >= nlocal) && (i2 == -1 || i2 >= nlocal)) return; if ((i1 == -1 || i1 >= nlocal) && (i2 == -1 || i2 >= nlocal)) return;
if (i1 == -1 || i2 == -1) { if (i1 == -1 || i2 == -1)
char str[128]; error->one(FLERR,fmt::format("Restrain atoms {} {} missing on "
sprintf(str, "proc {} at step {}",ids[m][0],ids[m][1],
"Restrain atoms %d %d missing on proc %d at step " BIGINT_FORMAT, comm->me,update->ntimestep));
ids[m][0],ids[m][1],
comm->me,update->ntimestep);
error->one(FLERR,str);
}
} }
delx = x[i1][0] - x[i2][0]; delx = x[i1][0] - x[i2][0];
@ -442,27 +427,17 @@ void FixRestrain::restrain_angle(int m)
if (newton_bond) { if (newton_bond) {
if (i2 == -1 || i2 >= nlocal) return; if (i2 == -1 || i2 >= nlocal) return;
if (i1 == -1 || i3 == -1) { if (i1 == -1 || i3 == -1)
char str[128]; error->one(FLERR,fmt::format("Restrain atoms {} {} {} missing on "
sprintf(str, "proc {} at step {}",ids[m][0],ids[m][1],
"Restrain atoms %d %d %d missing on proc %d at step " ids[m][2],comm->me,update->ntimestep));
BIGINT_FORMAT,
ids[m][0],ids[m][1],ids[m][2],
comm->me,update->ntimestep);
error->one(FLERR,str);
}
} else { } else {
if ((i1 == -1 || i1 >= nlocal) && (i2 == -1 || i2 >= nlocal) && if ((i1 == -1 || i1 >= nlocal) && (i2 == -1 || i2 >= nlocal) &&
(i3 == -1 || i3 >= nlocal)) return; (i3 == -1 || i3 >= nlocal)) return;
if (i1 == -1 || i2 == -1 || i3 == -1) { if (i1 == -1 || i2 == -1 || i3 == -1)
char str[128]; error->one(FLERR,fmt::format("Restrain atoms {} {} {} missing on "
sprintf(str, "proc {} at step {}",ids[m][0],ids[m][1],
"Restrain atoms %d %d %d missing on proc %d at step " ids[m][2],comm->me,update->ntimestep));
BIGINT_FORMAT,
ids[m][0],ids[m][1],ids[m][2],
comm->me,update->ntimestep);
error->one(FLERR,str);
}
} }
// 1st bond // 1st bond
@ -572,27 +547,19 @@ void FixRestrain::restrain_dihedral(int m)
if (newton_bond) { if (newton_bond) {
if (i2 == -1 || i2 >= nlocal) return; if (i2 == -1 || i2 >= nlocal) return;
if (i1 == -1 || i3 == -1 || i4 == -1) { if (i1 == -1 || i3 == -1 || i4 == -1)
char str[128]; error->one(FLERR,fmt::format("Restrain atoms {} {} {} {} missing on "
sprintf(str, "proc {} at step {}",ids[m][0],ids[m][1],
"Restrain atoms %d %d %d %d missing on proc %d at step " ids[m][2],ids[m][3],comm->me,
BIGINT_FORMAT, update->ntimestep));
ids[m][0],ids[m][1],ids[m][2],ids[m][3],
comm->me,update->ntimestep);
error->one(FLERR,str);
}
} else { } else {
if ((i1 == -1 || i1 >= nlocal) && (i2 == -1 || i2 >= nlocal) && if ((i1 == -1 || i1 >= nlocal) && (i2 == -1 || i2 >= nlocal) &&
(i3 == -1 || i3 >= nlocal) && (i4 == -1 || i3 >= nlocal)) return; (i3 == -1 || i3 >= nlocal) && (i4 == -1 || i3 >= nlocal)) return;
if (i1 == -1 || i2 == -1 || i3 == -1 || i4 == -1) { if (i1 == -1 || i2 == -1 || i3 == -1 || i4 == -1)
char str[128]; error->one(FLERR,fmt::format("Restrain atoms {} {} {} {} missing on "
sprintf(str, "proc {} at step {}",ids[m][0],ids[m][1],
"Restrain atoms %d %d %d %d missing on proc %d at step " ids[m][2],ids[m][3],comm->me,
BIGINT_FORMAT, update->ntimestep));
ids[m][0],ids[m][1],ids[m][2],ids[m][3],
comm->me,update->ntimestep);
error->one(FLERR,str);
}
} }
// 1st bond // 1st bond
@ -648,21 +615,18 @@ void FixRestrain::restrain_dihedral(int m)
int me; int me;
MPI_Comm_rank(world,&me); MPI_Comm_rank(world,&me);
if (screen) { if (screen) {
char str[128]; std::string str = fmt::format("Restrain problem: {} {} {} {} {} {}",
sprintf(str,"Restrain problem: %d " BIGINT_FORMAT " " me,update->ntimestep,atom->tag[i1],
TAGINT_FORMAT " " TAGINT_FORMAT " " atom->tag[i2],atom->tag[i3],atom->tag[i4]);
TAGINT_FORMAT " " TAGINT_FORMAT,
me,update->ntimestep,
atom->tag[i1],atom->tag[i2],atom->tag[i3],atom->tag[i4]);
error->warning(FLERR,str); error->warning(FLERR,str);
fprintf(screen," 1st atom: %d %g %g %g\n", fmt::print(screen," 1st atom: {} {} {} {}\n"
me,x[i1][0],x[i1][1],x[i1][2]); " 2nd atom: {} {} {} {}\n"
fprintf(screen," 2nd atom: %d %g %g %g\n", " 3rd atom: {} {} {} {}\n"
me,x[i2][0],x[i2][1],x[i2][2]); " 4th atom: {} {} {} {}\n",
fprintf(screen," 3rd atom: %d %g %g %g\n", comm->me,x[i1][0],x[i1][1],x[i1][2],
me,x[i3][0],x[i3][1],x[i3][2]); comm->me,x[i2][0],x[i2][1],x[i2][2],
fprintf(screen," 4th atom: %d %g %g %g\n", comm->me,x[i3][0],x[i3][1],x[i3][2],
me,x[i4][0],x[i4][1],x[i4][2]); comm->me,x[i4][0],x[i4][1],x[i4][2]);
} }
} }

2
src/fix_restrain.h
View File

@ -43,7 +43,7 @@ class FixRestrain : public Fix {
int nrestrain,maxrestrain; int nrestrain,maxrestrain;
int *rstyle; int *rstyle;
int *mult; int *mult;
int **ids; tagint **ids;
double *kstart,*kstop,*deqstart,*deqstop,*target; double *kstart,*kstop,*deqstart,*deqstop,*target;
double *cos_target,*sin_target; double *cos_target,*sin_target;
double energy,energy_all; double energy,energy_all;

9
src/fix_tmd.cpp
View File

@ -30,6 +30,7 @@
#include "memory.h" #include "memory.h"
#include "error.h" #include "error.h"
#include "utils.h" #include "utils.h"
#include "fmt/format.h"
using namespace LAMMPS_NS; using namespace LAMMPS_NS;
using namespace FixConst; using namespace FixConst;
@ -73,11 +74,9 @@ nfileevery(0), fp(NULL), xf(NULL), xold(NULL)
if (narg != 7) error->all(FLERR,"Illegal fix tmd command"); if (narg != 7) error->all(FLERR,"Illegal fix tmd command");
if (me == 0) { if (me == 0) {
fp = fopen(arg[6],"w"); fp = fopen(arg[6],"w");
if (fp == NULL) { if (fp == NULL)
char str[128]; error->one(FLERR,fmt::format("Cannot open fix tmd file {}: {}",
snprintf(str,128,"Cannot open fix tmd file %s",arg[6]); arg[6], utils::getsyserror()));
error->one(FLERR,str);
}
fprintf(fp,"%s %s\n","# Step rho_target rho_old gamma_back", fprintf(fp,"%s %s\n","# Step rho_target rho_old gamma_back",
"gamma_forward lambda work_lambda work_analytical"); "gamma_forward lambda work_lambda work_analytical");
} }

41
src/force.cpp
View File

@ -185,12 +185,9 @@ void Force::init()
// check if pair style must be specified after restart // check if pair style must be specified after restart
if (pair_restart) { if (pair_restart) {
if (!pair) { if (!pair)
char msg[128]; error->all(FLERR,fmt::format("Must re-specify non-restarted pair style "
snprintf(msg,128,"Must re-specify non-restarted pair style (%s) " "({}) after read_restart", pair_restart));
"after read_restart", pair_restart);
error->all(FLERR,msg);
}
} }
if (kspace) kspace->init(); // kspace must come before pair if (kspace) kspace->init(); // kspace must come before pair
@ -282,7 +279,7 @@ Pair *Force::new_pair(const std::string &style, int trysuffix, int &sflag)
return pair_creator(lmp); return pair_creator(lmp);
} }
error->all(FLERR,utils::check_packages_for_style("pair",style,lmp).c_str()); error->all(FLERR,utils::check_packages_for_style("pair",style,lmp));
return NULL; return NULL;
} }
@ -393,7 +390,7 @@ Bond *Force::new_bond(const std::string &style, int trysuffix, int &sflag)
return bond_creator(lmp); return bond_creator(lmp);
} }
error->all(FLERR,utils::check_packages_for_style("bond",style,lmp).c_str()); error->all(FLERR,utils::check_packages_for_style("bond",style,lmp));
return NULL; return NULL;
} }
@ -470,7 +467,7 @@ Angle *Force::new_angle(const std::string &style, int trysuffix, int &sflag)
return angle_creator(lmp); return angle_creator(lmp);
} }
error->all(FLERR,utils::check_packages_for_style("angle",style,lmp).c_str()); error->all(FLERR,utils::check_packages_for_style("angle",style,lmp));
return NULL; return NULL;
} }
@ -547,7 +544,7 @@ Dihedral *Force::new_dihedral(const std::string &style, int trysuffix, int &sfla
return dihedral_creator(lmp); return dihedral_creator(lmp);
} }
error->all(FLERR,utils::check_packages_for_style("dihedral",style,lmp).c_str()); error->all(FLERR,utils::check_packages_for_style("dihedral",style,lmp));
return NULL; return NULL;
} }
@ -624,7 +621,7 @@ Improper *Force::new_improper(const std::string &style, int trysuffix, int &sfla
return improper_creator(lmp); return improper_creator(lmp);
} }
error->all(FLERR,utils::check_packages_for_style("improper",style,lmp).c_str()); error->all(FLERR,utils::check_packages_for_style("improper",style,lmp));
return NULL; return NULL;
} }
@ -705,7 +702,7 @@ KSpace *Force::new_kspace(const std::string &style, int trysuffix, int &sflag)
return kspace_creator(lmp); return kspace_creator(lmp);
} }
error->all(FLERR,utils::check_packages_for_style("kspace",style,lmp).c_str()); error->all(FLERR,utils::check_packages_for_style("kspace",style,lmp));
return NULL; return NULL;
} }
@ -929,9 +926,8 @@ double Force::numeric(const char *file, int line, char *str)
if (isdigit(str[i])) continue; if (isdigit(str[i])) continue;
if (str[i] == '-' || str[i] == '+' || str[i] == '.') continue; if (str[i] == '-' || str[i] == '+' || str[i] == '.') continue;
if (str[i] == 'e' || str[i] == 'E') continue; if (str[i] == 'e' || str[i] == 'E') continue;
std::string msg = fmt::format("Expected floating point parameter " error->all(file,line,fmt::format("Expected floating point parameter "
"instead of '{}' in input script or data file",str); "instead of '{}' in input script or data file",str));
error->all(file,line,msg.c_str());
} }
return atof(str); return atof(str);
@ -954,9 +950,8 @@ int Force::inumeric(const char *file, int line, char *str)
for (int i = 0; i < n; i++) { for (int i = 0; i < n; i++) {
if (isdigit(str[i]) || str[i] == '-' || str[i] == '+') continue; if (isdigit(str[i]) || str[i] == '-' || str[i] == '+') continue;
std::string msg = fmt::format("Expected integer parameter instead " error->all(file,line,fmt::format("Expected integer parameter instead "
"of '{}' in input script or data file",str); "of '{}' in input script or data file",str));
error->all(file,line,msg.c_str());
} }
return atoi(str); return atoi(str);
@ -979,9 +974,8 @@ bigint Force::bnumeric(const char *file, int line, char *str)
for (int i = 0; i < n; i++) { for (int i = 0; i < n; i++) {
if (isdigit(str[i]) || str[i] == '-' || str[i] == '+') continue; if (isdigit(str[i]) || str[i] == '-' || str[i] == '+') continue;
std::string msg = fmt::format("Expected integer parameter instead " error->all(file,line,fmt::format("Expected integer parameter instead "
"of '{}' in input script or data file",str); "of '{}' in input script or data file",str));
error->all(file,line,msg.c_str());
} }
return ATOBIGINT(str); return ATOBIGINT(str);
@ -1004,9 +998,8 @@ tagint Force::tnumeric(const char *file, int line, char *str)
for (int i = 0; i < n; i++) { for (int i = 0; i < n; i++) {
if (isdigit(str[i]) || str[i] == '-' || str[i] == '+') continue; if (isdigit(str[i]) || str[i] == '-' || str[i] == '+') continue;
std::string msg = fmt::format("Expected integer parameter instead " error->all(file,line,fmt::format("Expected integer parameter instead "
"of '{}' in input script or data file",str); "of '{}' in input script or data file",str));
error->all(file,line,msg.c_str());
} }
return ATOTAGINT(str); return ATOTAGINT(str);

72
src/input.cpp
View File

@ -251,11 +251,10 @@ void Input::file(const char *filename)
error->one(FLERR,"Too many nested levels of input scripts"); error->one(FLERR,"Too many nested levels of input scripts");
infile = fopen(filename,"r"); infile = fopen(filename,"r");
if (infile == NULL) { if (infile == NULL)
char str[128]; error->one(FLERR,fmt::format("Cannot open input script {}: {}",
snprintf(str,128,"Cannot open input script %s",filename); filename, utils::getsyserror()));
error->one(FLERR,str);
}
infiles[nfile++] = infile; infiles[nfile++] = infile;
} }
@ -302,7 +301,7 @@ char *Input::one(const std::string &single)
// execute the command and return its name // execute the command and return its name
if (execute_command()) if (execute_command())
error->all(FLERR,fmt::format("Unknown command: {}",line).c_str()); error->all(FLERR,fmt::format("Unknown command: {}",line));
return command; return command;
} }
@ -545,11 +544,10 @@ void Input::substitute(char *&str, char *&str2, int &max, int &max2, int flag)
value = variable->retrieve(var); value = variable->retrieve(var);
} }
if (value == NULL) { if (value == NULL)
char str[128]; error->one(FLERR,fmt::format("Substitution for illegal "
snprintf(str,128,"Substitution for illegal variable %s",var); "variable {}",var));
error->one(FLERR,str);
}
// check if storage in str2 needs to be expanded // check if storage in str2 needs to be expanded
// re-initialize ptr and ptr2 to the point beyond the variable. // re-initialize ptr and ptr2 to the point beyond the variable.
@ -1038,11 +1036,10 @@ void Input::include()
error->one(FLERR,"Too many nested levels of input scripts"); error->one(FLERR,"Too many nested levels of input scripts");
infile = fopen(arg[0],"r"); infile = fopen(arg[0],"r");
if (infile == NULL) { if (infile == NULL)
char str[128]; error->one(FLERR,fmt::format("Cannot open input script {}: {}",
snprintf(str,128,"Cannot open input script %s",arg[0]); arg[0], utils::getsyserror()));
error->one(FLERR,str);
}
infiles[nfile++] = infile; infiles[nfile++] = infile;
} }
@ -1073,11 +1070,10 @@ void Input::jump()
else { else {
if (infile && infile != stdin) fclose(infile); if (infile && infile != stdin) fclose(infile);
infile = fopen(arg[0],"r"); infile = fopen(arg[0],"r");
if (infile == NULL) { if (infile == NULL)
char str[128]; error->one(FLERR,fmt::format("Cannot open input script {}: {}",
snprintf(str,128,"Cannot open input script %s",arg[0]); arg[0], utils::getsyserror()));
error->one(FLERR,str);
}
infiles[nfile-1] = infile; infiles[nfile-1] = infile;
} }
} }
@ -1118,11 +1114,10 @@ void Input::log()
if (appendflag) logfile = fopen(arg[0],"a"); if (appendflag) logfile = fopen(arg[0],"a");
else logfile = fopen(arg[0],"w"); else logfile = fopen(arg[0],"w");
if (logfile == NULL) { if (logfile == NULL)
char str[128]; error->one(FLERR,fmt::format("Cannot open logfile {}: {}",
snprintf(str,128,"Cannot open logfile %s",arg[0]); arg[0], utils::getsyserror()));
error->one(FLERR,str);
}
} }
if (universe->nworlds == 1) universe->ulogfile = logfile; if (universe->nworlds == 1) universe->ulogfile = logfile;
} }
@ -1197,11 +1192,9 @@ void Input::print()
if (fp != NULL) fclose(fp); if (fp != NULL) fclose(fp);
if (strcmp(arg[iarg],"file") == 0) fp = fopen(arg[iarg+1],"w"); if (strcmp(arg[iarg],"file") == 0) fp = fopen(arg[iarg+1],"w");
else fp = fopen(arg[iarg+1],"a"); else fp = fopen(arg[iarg+1],"a");
if (fp == NULL) { if (fp == NULL)
char str[128]; error->one(FLERR,fmt::format("Cannot open print file {}: {}",
snprintf(str,128,"Cannot open print file %s",arg[iarg+1]); arg[iarg+1], utils::getsyserror()));
error->one(FLERR,str);
}
} }
iarg += 2; iarg += 2;
} else if (strcmp(arg[iarg],"screen") == 0) { } else if (strcmp(arg[iarg],"screen") == 0) {
@ -1810,18 +1803,15 @@ void Input::pair_style()
{ {
if (narg < 1) error->all(FLERR,"Illegal pair_style command"); if (narg < 1) error->all(FLERR,"Illegal pair_style command");
if (force->pair) { if (force->pair) {
std::string style = arg[0];
int match = 0; int match = 0;
if (strcmp(arg[0],force->pair_style) == 0) match = 1; if (style == force->pair_style) match = 1;
if (!match && lmp->suffix_enable) { if (!match && lmp->suffix_enable) {
char estyle[256]; if (lmp->suffix)
if (lmp->suffix) { if (style + "/" + lmp->suffix == force->pair_style) match = 1;
snprintf(estyle,256,"%s/%s",arg[0],lmp->suffix);
if (strcmp(estyle,force->pair_style) == 0) match = 1; if (lmp->suffix2)
} if (style + "/" + lmp->suffix2 == force->pair_style) match = 1;
if (lmp->suffix2) {
snprintf(estyle,256,"%s/%s",arg[0],lmp->suffix2);
if (strcmp(estyle,force->pair_style) == 0) match = 1;
}
} }
if (match) { if (match) {
force->pair->settings(narg-1,&arg[1]); force->pair->settings(narg-1,&arg[1]);

54
src/lammps.cpp
View File

@ -400,20 +400,25 @@ LAMMPS::LAMMPS(int narg, char **arg, MPI_Comm communicator) :
else { else {
universe->uscreen = fopen(arg[screenflag],"w"); universe->uscreen = fopen(arg[screenflag],"w");
if (universe->uscreen == NULL) if (universe->uscreen == NULL)
error->universe_one(FLERR,"Cannot open universe screen file"); error->universe_one(FLERR,fmt::format("Cannot open universe screen "
"file {}: {}",arg[screenflag],
utils::getsyserror()));
} }
if (logflag == 0) { if (logflag == 0) {
if (helpflag == 0) { if (helpflag == 0) {
universe->ulogfile = fopen("log.lammps","w"); universe->ulogfile = fopen("log.lammps","w");
if (universe->ulogfile == NULL) if (universe->ulogfile == NULL)
error->universe_warn(FLERR,"Cannot open log.lammps for writing"); error->universe_warn(FLERR,"Cannot open log.lammps for writing: "
+ utils::getsyserror());
} }
} else if (strcmp(arg[logflag],"none") == 0) } else if (strcmp(arg[logflag],"none") == 0)
universe->ulogfile = NULL; universe->ulogfile = NULL;
else { else {
universe->ulogfile = fopen(arg[logflag],"w"); universe->ulogfile = fopen(arg[logflag],"w");
if (universe->ulogfile == NULL) if (universe->ulogfile == NULL)
error->universe_one(FLERR,"Cannot open universe log file"); error->universe_one(FLERR,fmt::format("Cannot open universe log "
"file {}: {}",arg[logflag],
utils::getsyserror()));
} }
} }
@ -436,11 +441,9 @@ LAMMPS::LAMMPS(int narg, char **arg, MPI_Comm communicator) :
if (universe->me == 0) { if (universe->me == 0) {
if (inflag == 0) infile = stdin; if (inflag == 0) infile = stdin;
else infile = fopen(arg[inflag],"r"); else infile = fopen(arg[inflag],"r");
if (infile == NULL) { if (infile == NULL)
char str[128]; error->one(FLERR,fmt::format("Cannot open input script {}: {}",
snprintf(str,128,"Cannot open input script %s",arg[inflag]); arg[inflag], utils::getsyserror()));
error->one(FLERR,str);
}
} }
if ((universe->me == 0) && !helpflag) if ((universe->me == 0) && !helpflag)
@ -463,47 +466,58 @@ LAMMPS::LAMMPS(int narg, char **arg, MPI_Comm communicator) :
if (screenflag == 0) { if (screenflag == 0) {
str = fmt::format("screen.{}",universe->iworld); str = fmt::format("screen.{}",universe->iworld);
screen = fopen(str.c_str(),"w"); screen = fopen(str.c_str(),"w");
if (screen == NULL) error->one(FLERR,"Cannot open screen file"); if (screen == NULL)
error->one(FLERR,fmt::format("Cannot open screen file {}: {}",
str,utils::getsyserror()));
} else if (strcmp(arg[screenflag],"none") == 0) { } else if (strcmp(arg[screenflag],"none") == 0) {
screen = NULL; screen = NULL;
} else { } else {
str = fmt::format("{}.{}",arg[screenflag],universe->iworld); str = fmt::format("{}.{}",arg[screenflag],universe->iworld);
screen = fopen(str.c_str(),"w"); screen = fopen(str.c_str(),"w");
if (screen == NULL) error->one(FLERR,"Cannot open screen file"); if (screen == NULL)
error->one(FLERR,fmt::format("Cannot open screen file {}: {}",
arg[screenflag],utils::getsyserror()));
} }
} else if (strcmp(arg[partscreenflag],"none") == 0) { } else if (strcmp(arg[partscreenflag],"none") == 0) {
screen = NULL; screen = NULL;
} else { } else {
str = fmt::format("{}.{}",arg[partscreenflag],universe->iworld); str = fmt::format("{}.{}",arg[partscreenflag],universe->iworld);
screen = fopen(str.c_str(),"w"); screen = fopen(str.c_str(),"w");
if (screen == NULL) error->one(FLERR,"Cannot open screen file"); if (screen == NULL)
error->one(FLERR,fmt::format("Cannot open screen file {}: {}",
str,utils::getsyserror()));
} }
if (partlogflag == 0) { if (partlogflag == 0) {
if (logflag == 0) { if (logflag == 0) {
str = fmt::format("log.lammps.{}",universe->iworld); str = fmt::format("log.lammps.{}",universe->iworld);
logfile = fopen(str.c_str(),"w"); logfile = fopen(str.c_str(),"w");
if (logfile == NULL) error->one(FLERR,"Cannot open logfile"); if (logfile == NULL)
error->one(FLERR,fmt::format("Cannot open logfile {}: {}",
str, utils::getsyserror()));
} else if (strcmp(arg[logflag],"none") == 0) { } else if (strcmp(arg[logflag],"none") == 0) {
logfile = NULL; logfile = NULL;
} else { } else {
str = fmt::format("{}.{}",arg[logflag],universe->iworld); str = fmt::format("{}.{}",arg[logflag],universe->iworld);
logfile = fopen(str.c_str(),"w"); logfile = fopen(str.c_str(),"w");
if (logfile == NULL) error->one(FLERR,"Cannot open logfile"); if (logfile == NULL)
error->one(FLERR,fmt::format("Cannot open logfile {}: {}",
str, utils::getsyserror()));
} }
} else if (strcmp(arg[partlogflag],"none") == 0) { } else if (strcmp(arg[partlogflag],"none") == 0) {
logfile = NULL; logfile = NULL;
} else { } else {
str = fmt::format("{}.{}",arg[partlogflag],universe->iworld); str = fmt::format("{}.{}",arg[partlogflag],universe->iworld);
logfile = fopen(str.c_str(),"w"); logfile = fopen(str.c_str(),"w");
if (logfile == NULL) error->one(FLERR,"Cannot open logfile"); if (logfile == NULL)
error->one(FLERR,fmt::format("Cannot open logfile {}: {}",
str, utils::getsyserror()));
} }
infile = fopen(arg[inflag],"r"); infile = fopen(arg[inflag],"r");
if (infile == NULL) { if (infile == NULL)
str = fmt::format("Cannot open input script {}",arg[inflag]); error->one(FLERR,fmt::format("Cannot open input script {}: {}",
error->one(FLERR,str.c_str()); arg[inflag], utils::getsyserror()));
}
} }
// screen and logfile messages for universe and world // screen and logfile messages for universe and world
@ -614,13 +628,13 @@ LAMMPS::LAMMPS(int narg, char **arg, MPI_Comm communicator) :
if (restart2data || restart2dump) { if (restart2data || restart2dump) {
std::string cmd = fmt::format("read_restart {}",restartfile); std::string cmd = fmt::format("read_restart {}",restartfile);
if (restartremap) cmd += " remap\n"; if (restartremap) cmd += " remap\n";
input->one(cmd.c_str()); input->one(cmd);
if (restart2data) cmd = "write_data "; if (restart2data) cmd = "write_data ";
else cmd = "write_dump"; else cmd = "write_dump";
for (iarg = wfirst; iarg < wlast; iarg++) for (iarg = wfirst; iarg < wlast; iarg++)
cmd += fmt::format(" {}", arg[iarg]); cmd += fmt::format(" {}", arg[iarg]);
if (restart2data) cmd += " noinit"; if (restart2data) cmd += " noinit";
input->one(cmd.c_str()); input->one(cmd);
error->done(0); error->done(0);
} }
} }

48
src/library.cpp
View File

@ -41,6 +41,7 @@
#include "neighbor.h" #include "neighbor.h"
#include "neigh_list.h" #include "neigh_list.h"
#include "neigh_request.h" #include "neigh_request.h"
#include "fmt/format.h"
#if defined(LAMMPS_EXCEPTIONS) #if defined(LAMMPS_EXCEPTIONS)
#include "exceptions.h" #include "exceptions.h"
@ -78,12 +79,12 @@ using namespace LAMMPS_NS;
MPI_Comm_size(ae.universe, &nprocs ); \ MPI_Comm_size(ae.universe, &nprocs ); \
\ \
if (nprocs > 1) { \ if (nprocs > 1) { \
error->set_last_error(ae.message.c_str(), ERROR_ABORT); \ error->set_last_error(ae.message, ERROR_ABORT); \
} else { \ } else { \
error->set_last_error(ae.message.c_str(), ERROR_NORMAL); \ error->set_last_error(ae.message, ERROR_NORMAL); \
} \ } \
} catch(LAMMPSException & e) { \ } catch(LAMMPSException & e) { \
error->set_last_error(e.message.c_str(), ERROR_NORMAL); \ error->set_last_error(e.message, ERROR_NORMAL); \
} }
#else #else
#define BEGIN_CAPTURE #define BEGIN_CAPTURE
@ -1582,14 +1583,11 @@ void lammps_create_atoms(void *ptr, int n, tagint *id, int *type,
// warn if new natoms is not correct // warn if new natoms is not correct
if (lmp->atom->natoms != natoms_prev + n) { if ((lmp->atom->natoms != natoms_prev + n) && (lmp->comm->me == 0))
char str[128]; lmp->error->warning(FLERR,fmt::format("Library warning in "
snprintf(str, 128, "Library warning in lammps_create_atoms, " "lammps_create_atoms: "
"invalid total atoms " BIGINT_FORMAT " " BIGINT_FORMAT, "invalid total atoms {} vs. {}",
lmp->atom->natoms,natoms_prev+n); lmp->atom->natoms,natoms_prev+n));
if (lmp->comm->me == 0)
lmp->error->warning(FLERR,str);
}
} }
END_CAPTURE END_CAPTURE
} }
@ -1607,19 +1605,13 @@ void lammps_set_fix_external_callback(void *ptr, char *id, FixExternalFnPtr call
BEGIN_CAPTURE BEGIN_CAPTURE
{ {
int ifix = lmp->modify->find_fix(id); int ifix = lmp->modify->find_fix(id);
if (ifix < 0) { if (ifix < 0)
char str[128]; lmp->error->all(FLERR,fmt::format("Can not find fix with ID '{}'!", id));
snprintf(str, 128, "Can not find fix with ID '%s'!", id);
lmp->error->all(FLERR,str);
}
Fix *fix = lmp->modify->fix[ifix]; Fix *fix = lmp->modify->fix[ifix];
if (strcmp("external",fix->style) != 0){ if (strcmp("external",fix->style) != 0)
char str[128]; lmp->error->all(FLERR,fmt::format("Fix '{}' is not of style external!", id));
snprintf(str, 128, "Fix '%s' is not of style external!", id);
lmp->error->all(FLERR,str);
}
FixExternal * fext = (FixExternal*) fix; FixExternal * fext = (FixExternal*) fix;
fext->set_callback(callback, caller); fext->set_callback(callback, caller);
@ -1714,9 +1706,9 @@ int lammps_config_has_exceptions() {
------------------------------------------------------------------------- */ ------------------------------------------------------------------------- */
int lammps_has_error(void *ptr) { int lammps_has_error(void *ptr) {
LAMMPS * lmp = (LAMMPS *) ptr; LAMMPS *lmp = (LAMMPS *)ptr;
Error * error = lmp->error; Error *error = lmp->error;
return error->get_last_error() ? 1 : 0; return (error->get_last_error() != "") ? 1 : 0;
} }
/* ---------------------------------------------------------------------- /* ----------------------------------------------------------------------
@ -1727,12 +1719,12 @@ int lammps_has_error(void *ptr) {
------------------------------------------------------------------------- */ ------------------------------------------------------------------------- */
int lammps_get_last_error_message(void *ptr, char * buffer, int buffer_size) { int lammps_get_last_error_message(void *ptr, char * buffer, int buffer_size) {
LAMMPS * lmp = (LAMMPS *) ptr; LAMMPS *lmp = (LAMMPS *)ptr;
Error * error = lmp->error; Error *error = lmp->error;
if(error->get_last_error()) { if(error->get_last_error() != "") {
int error_type = error->get_last_error_type(); int error_type = error->get_last_error_type();
strncpy(buffer, error->get_last_error(), buffer_size-1); strncpy(buffer, error->get_last_error().c_str(), buffer_size-1);
error->set_last_error(NULL, ERROR_NONE); error->set_last_error(NULL, ERROR_NONE);
return error_type; return error_type;
} }

25
src/memory.cpp
View File

@ -14,6 +14,7 @@
#include "memory.h" #include "memory.h"
#include <cstdlib> #include <cstdlib>
#include "error.h" #include "error.h"
#include "fmt/format.h"
#if defined(LMP_USER_INTEL) && defined(__INTEL_COMPILER) #if defined(LMP_USER_INTEL) && defined(__INTEL_COMPILER)
#ifndef LMP_INTEL_NO_TBB #ifndef LMP_INTEL_NO_TBB
@ -56,12 +57,9 @@ void *Memory::smalloc(bigint nbytes, const char *name)
#else #else
void *ptr = malloc(nbytes); void *ptr = malloc(nbytes);
#endif #endif
if (ptr == NULL) { if (ptr == NULL)
char str[128]; error->one(FLERR,fmt::format("Failed to allocate {} bytes for array {}",
sprintf(str,"Failed to allocate " BIGINT_FORMAT " bytes for array %s", nbytes,name));
nbytes,name);
error->one(FLERR,str);
}
return ptr; return ptr;
} }
@ -92,12 +90,9 @@ void *Memory::srealloc(void *ptr, bigint nbytes, const char *name)
#else #else
ptr = realloc(ptr,nbytes); ptr = realloc(ptr,nbytes);
#endif #endif
if (ptr == NULL) { if (ptr == NULL)
char str[128]; error->one(FLERR,fmt::format("Failed to reallocate {} bytes for array {}",
sprintf(str,"Failed to reallocate " BIGINT_FORMAT " bytes for array %s", nbytes,name));
nbytes,name);
error->one(FLERR,str);
}
return ptr; return ptr;
} }
@ -121,8 +116,6 @@ void Memory::sfree(void *ptr)
void Memory::fail(const char *name) void Memory::fail(const char *name)
{ {
char str[128]; error->one(FLERR,fmt::format("Cannot create/grow a vector/array of "
snprintf(str,128, "pointers for {}",name));
"Cannot create/grow a vector/array of pointers for %s",name);
error->one(FLERR,str);
} }

23
src/modify.cpp
View File

@ -28,6 +28,7 @@
#include "memory.h" #include "memory.h"
#include "error.h" #include "error.h"
#include "utils.h" #include "utils.h"
#include "fmt/format.h"
using namespace LAMMPS_NS; using namespace LAMMPS_NS;
using namespace FixConst; using namespace FixConst;
@ -245,21 +246,15 @@ void Modify::init()
// error if any fix or compute is using a dynamic group when not allowed // error if any fix or compute is using a dynamic group when not allowed
for (i = 0; i < nfix; i++) for (i = 0; i < nfix; i++)
if (!fix[i]->dynamic_group_allow && group->dynamic[fix[i]->igroup]) { if (!fix[i]->dynamic_group_allow && group->dynamic[fix[i]->igroup])
char str[128]; error->all(FLERR,fmt::format("Fix {} does not allow use with a "
snprintf(str,128, "dynamic group",fix[i]->id));
"Fix %s does not allow use of dynamic group",fix[i]->id);
error->all(FLERR,str);
}
for (i = 0; i < ncompute; i++) for (i = 0; i < ncompute; i++)
if (!compute[i]->dynamic_group_allow && if (!compute[i]->dynamic_group_allow &&
group->dynamic[compute[i]->igroup]) { group->dynamic[compute[i]->igroup])
char str[128]; error->all(FLERR,fmt::format("Compute {} does not allow use with a "
snprintf(str,128,"Compute %s does not allow use of dynamic group", "dynamic group",compute[i]->id));
fix[i]->id);
error->all(FLERR,str);
}
// warn if any particle is time integrated more than once // warn if any particle is time integrated more than once
@ -904,7 +899,7 @@ void Modify::add_fix(int narg, char **arg, int trysuffix)
} }
if (fix[ifix] == NULL) if (fix[ifix] == NULL)
error->all(FLERR,utils::check_packages_for_style("fix",arg[2],lmp).c_str()); error->all(FLERR,utils::check_packages_for_style("fix",arg[2],lmp));
// check if Fix is in restart_global list // check if Fix is in restart_global list
// if yes, pass state info to the Fix so it can reset itself // if yes, pass state info to the Fix so it can reset itself
@ -1243,7 +1238,7 @@ void Modify::add_compute(int narg, char **arg, int trysuffix)
} }
if (compute[ncompute] == NULL) if (compute[ncompute] == NULL)
error->all(FLERR,utils::check_packages_for_style("compute",arg[2],lmp).c_str()); error->all(FLERR,utils::check_packages_for_style("compute",arg[2],lmp));
ncompute++; ncompute++;
} }

9
src/molecule.cpp
View File

@ -26,6 +26,7 @@
#include "memory.h" #include "memory.h"
#include "error.h" #include "error.h"
#include "utils.h" #include "utils.h"
#include "fmt/format.h"
using namespace LAMMPS_NS; using namespace LAMMPS_NS;
@ -1721,11 +1722,9 @@ void Molecule::deallocate()
void Molecule::open(char *file) void Molecule::open(char *file)
{ {
fp = fopen(file,"r"); fp = fopen(file,"r");
if (fp == NULL) { if (fp == NULL)
char str[128]; error->one(FLERR,fmt::format("Cannot open molecule file {}: {}",
snprintf(str,128,"Cannot open molecule file %s",file); file, utils::getsyserror()));
error->one(FLERR,str);
}
} }
/* ---------------------------------------------------------------------- /* ----------------------------------------------------------------------

24
src/ntopo_angle_all.cpp
View File

@ -21,6 +21,7 @@
#include "thermo.h" #include "thermo.h"
#include "memory.h" #include "memory.h"
#include "error.h" #include "error.h"
#include "fmt/format.h"
using namespace LAMMPS_NS; using namespace LAMMPS_NS;
@ -58,15 +59,11 @@ void NTopoAngleAll::build()
atom3 = atom->map(angle_atom3[i][m]); atom3 = atom->map(angle_atom3[i][m]);
if (atom1 == -1 || atom2 == -1 || atom3 == -1) { if (atom1 == -1 || atom2 == -1 || atom3 == -1) {
nmissing++; nmissing++;
if (lostbond == Thermo::ERROR) { if (lostbond == Thermo::ERROR)
char str[128]; error->one(FLERR,fmt::format("Angle atoms {} {} {} missing on "
sprintf(str,"Angle atoms " "proc {} at step {}",angle_atom1[i][m],
TAGINT_FORMAT " " TAGINT_FORMAT " " TAGINT_FORMAT angle_atom2[i][m],angle_atom3[i][m],
" missing on proc %d at step " BIGINT_FORMAT, me,update->ntimestep));
angle_atom1[i][m],angle_atom2[i][m],angle_atom3[i][m],
me,update->ntimestep);
error->one(FLERR,str);
}
continue; continue;
} }
atom1 = domain->closest_image(i,atom1); atom1 = domain->closest_image(i,atom1);
@ -90,10 +87,7 @@ void NTopoAngleAll::build()
int all; int all;
MPI_Allreduce(&nmissing,&all,1,MPI_INT,MPI_SUM,world); MPI_Allreduce(&nmissing,&all,1,MPI_INT,MPI_SUM,world);
if (all) { if (all && (me == 0))
char str[128]; error->warning(FLERR,fmt::format("Angle atoms missing at step {}",
sprintf(str, update->ntimestep));
"Angle atoms missing at step " BIGINT_FORMAT,update->ntimestep);
if (me == 0) error->warning(FLERR,str);
}
} }

24
src/ntopo_angle_partial.cpp
View File

@ -21,6 +21,7 @@
#include "thermo.h" #include "thermo.h"
#include "memory.h" #include "memory.h"
#include "error.h" #include "error.h"
#include "fmt/format.h"
using namespace LAMMPS_NS; using namespace LAMMPS_NS;
@ -59,15 +60,11 @@ void NTopoAnglePartial::build()
atom3 = atom->map(angle_atom3[i][m]); atom3 = atom->map(angle_atom3[i][m]);
if (atom1 == -1 || atom2 == -1 || atom3 == -1) { if (atom1 == -1 || atom2 == -1 || atom3 == -1) {
nmissing++; nmissing++;
if (lostbond == Thermo::ERROR) { if (lostbond == Thermo::ERROR)
char str[128]; error->one(FLERR,fmt::format("Angle atoms {} {} {} missing on "
sprintf(str,"Angle atoms " "proc {} at step {}",angle_atom1[i][m],
TAGINT_FORMAT " " TAGINT_FORMAT " " TAGINT_FORMAT angle_atom2[i][m],angle_atom3[i][m],
" missing on proc %d at step " BIGINT_FORMAT, me,update->ntimestep));
angle_atom1[i][m],angle_atom2[i][m],angle_atom3[i][m],
me,update->ntimestep);
error->one(FLERR,str);
}
continue; continue;
} }
atom1 = domain->closest_image(i,atom1); atom1 = domain->closest_image(i,atom1);
@ -91,10 +88,7 @@ void NTopoAnglePartial::build()
int all; int all;
MPI_Allreduce(&nmissing,&all,1,MPI_INT,MPI_SUM,world); MPI_Allreduce(&nmissing,&all,1,MPI_INT,MPI_SUM,world);
if (all) { if (all && (me == 0))
char str[128]; error->warning(FLERR,fmt::format("Angle atoms missing at step {}",
sprintf(str, update->ntimestep));
"Angle atoms missing at step " BIGINT_FORMAT,update->ntimestep);
if (me == 0) error->warning(FLERR,str);
}
} }

27
src/ntopo_angle_template.cpp
View File

@ -23,6 +23,7 @@
#include "molecule.h" #include "molecule.h"
#include "memory.h" #include "memory.h"
#include "error.h" #include "error.h"
#include "fmt/format.h"
using namespace LAMMPS_NS; using namespace LAMMPS_NS;
@ -76,16 +77,13 @@ void NTopoAngleTemplate::build()
atom3 = atom->map(angle_atom3[iatom][m]+tagprev); atom3 = atom->map(angle_atom3[iatom][m]+tagprev);
if (atom1 == -1 || atom2 == -1 || atom3 == -1) { if (atom1 == -1 || atom2 == -1 || atom3 == -1) {
nmissing++; nmissing++;
if (lostbond == Thermo::ERROR) { if (lostbond == Thermo::ERROR)
char str[128]; error->one(FLERR,fmt::format("Angle atoms {} {} {} missing on "
sprintf(str,"Angle atoms " "proc {} at step {}",
TAGINT_FORMAT " " TAGINT_FORMAT " " TAGINT_FORMAT angle_atom1[iatom][m]+tagprev,
" missing on proc %d at step " BIGINT_FORMAT, angle_atom2[iatom][m]+tagprev,
angle_atom1[iatom][m]+tagprev,angle_atom2[iatom][m]+tagprev, angle_atom3[iatom][m]+tagprev,
angle_atom3[iatom][m]+tagprev, me,update->ntimestep));
me,update->ntimestep);
error->one(FLERR,str);
}
continue; continue;
} }
atom1 = domain->closest_image(i,atom1); atom1 = domain->closest_image(i,atom1);
@ -110,10 +108,7 @@ void NTopoAngleTemplate::build()
int all; int all;
MPI_Allreduce(&nmissing,&all,1,MPI_INT,MPI_SUM,world); MPI_Allreduce(&nmissing,&all,1,MPI_INT,MPI_SUM,world);
if (all) { if (all && (me == 0))
char str[128]; error->warning(FLERR,fmt::format("Angle atoms missing at step {}",
sprintf(str, update->ntimestep));
"Angle atoms missing at step " BIGINT_FORMAT,update->ntimestep);
if (me == 0) error->warning(FLERR,str);
}
} }

21
src/ntopo_bond_all.cpp
View File

@ -21,6 +21,7 @@
#include "thermo.h" #include "thermo.h"
#include "memory.h" #include "memory.h"
#include "error.h" #include "error.h"
#include "fmt/format.h"
using namespace LAMMPS_NS; using namespace LAMMPS_NS;
@ -55,13 +56,10 @@ void NTopoBondAll::build()
atom1 = atom->map(bond_atom[i][m]); atom1 = atom->map(bond_atom[i][m]);
if (atom1 == -1) { if (atom1 == -1) {
nmissing++; nmissing++;
if (lostbond == Thermo::ERROR) { if (lostbond == Thermo::ERROR)
char str[128]; error->one(FLERR,fmt::format("Bond atoms {} {} missing on "
sprintf(str,"Bond atoms " TAGINT_FORMAT " " TAGINT_FORMAT "proc {} at step {}",tag[i],
" missing on proc %d at step " BIGINT_FORMAT, bond_atom[i][m],me,update->ntimestep));
tag[i],bond_atom[i][m],me,update->ntimestep);
error->one(FLERR,str);
}
continue; continue;
} }
atom1 = domain->closest_image(i,atom1); atom1 = domain->closest_image(i,atom1);
@ -82,10 +80,7 @@ void NTopoBondAll::build()
int all; int all;
MPI_Allreduce(&nmissing,&all,1,MPI_INT,MPI_SUM,world); MPI_Allreduce(&nmissing,&all,1,MPI_INT,MPI_SUM,world);
if (all) { if (all && (me == 0))
char str[128]; error->warning(FLERR,fmt::format("Bond atoms missing at step {}",
sprintf(str, update->ntimestep));
"Bond atoms missing at step " BIGINT_FORMAT,update->ntimestep);
if (me == 0) error->warning(FLERR,str);
}
} }

21
src/ntopo_bond_partial.cpp
View File

@ -21,6 +21,7 @@
#include "thermo.h" #include "thermo.h"
#include "memory.h" #include "memory.h"
#include "error.h" #include "error.h"
#include "fmt/format.h"
using namespace LAMMPS_NS; using namespace LAMMPS_NS;
@ -56,13 +57,10 @@ void NTopoBondPartial::build()
atom1 = atom->map(bond_atom[i][m]); atom1 = atom->map(bond_atom[i][m]);
if (atom1 == -1) { if (atom1 == -1) {
nmissing++; nmissing++;
if (lostbond == Thermo::ERROR) { if (lostbond == Thermo::ERROR)
char str[128]; error->one(FLERR,fmt::format("Bond atoms {} {} missing on "
sprintf(str,"Bond atoms " TAGINT_FORMAT " " TAGINT_FORMAT "proc {} at step {}",tag[i],
" missing on proc %d at step " BIGINT_FORMAT, bond_atom[i][m],me,update->ntimestep));
tag[i],bond_atom[i][m],me,update->ntimestep);
error->one(FLERR,str);
}
continue; continue;
} }
atom1 = domain->closest_image(i,atom1); atom1 = domain->closest_image(i,atom1);
@ -83,10 +81,7 @@ void NTopoBondPartial::build()
int all; int all;
MPI_Allreduce(&nmissing,&all,1,MPI_INT,MPI_SUM,world); MPI_Allreduce(&nmissing,&all,1,MPI_INT,MPI_SUM,world);
if (all) { if (all && (me == 0))
char str[128]; error->warning(FLERR,fmt::format("Bond atoms missing at step {}",
sprintf(str, update->ntimestep));
"Bond atoms missing at step " BIGINT_FORMAT,update->ntimestep);
if (me == 0) error->warning(FLERR,str);
}
} }

22
src/ntopo_bond_template.cpp
View File

@ -23,6 +23,7 @@
#include "molecule.h" #include "molecule.h"
#include "memory.h" #include "memory.h"
#include "error.h" #include "error.h"
#include "fmt/format.h"
using namespace LAMMPS_NS; using namespace LAMMPS_NS;
@ -72,13 +73,11 @@ void NTopoBondTemplate::build()
atom1 = atom->map(bond_atom[iatom][m]+tagprev); atom1 = atom->map(bond_atom[iatom][m]+tagprev);
if (atom1 == -1) { if (atom1 == -1) {
nmissing++; nmissing++;
if (lostbond == Thermo::ERROR) { if (lostbond == Thermo::ERROR)
char str[128]; error->one(FLERR,fmt::format("Bond atoms {} {} missing on "
sprintf(str,"Bond atoms " TAGINT_FORMAT " " TAGINT_FORMAT "proc {} at step {}",tag[i],
" missing on proc %d at step " BIGINT_FORMAT, bond_atom[iatom][m]+tagprev,
tag[i],bond_atom[iatom][m]+tagprev,me,update->ntimestep); me,update->ntimestep));
error->one(FLERR,str);
}
continue; continue;
} }
atom1 = domain->closest_image(i,atom1); atom1 = domain->closest_image(i,atom1);
@ -100,10 +99,7 @@ void NTopoBondTemplate::build()
int all; int all;
MPI_Allreduce(&nmissing,&all,1,MPI_INT,MPI_SUM,world); MPI_Allreduce(&nmissing,&all,1,MPI_INT,MPI_SUM,world);
if (all) { if (all && (me == 0))
char str[128]; error->warning(FLERR,fmt::format("Bond atoms missing at step {}",
sprintf(str, update->ntimestep));
"Bond atoms missing at step " BIGINT_FORMAT,update->ntimestep);
if (me == 0) error->warning(FLERR,str);
}
} }

27
src/ntopo_dihedral_all.cpp
View File

@ -21,6 +21,7 @@
#include "thermo.h" #include "thermo.h"
#include "memory.h" #include "memory.h"
#include "error.h" #include "error.h"
#include "fmt/format.h"
using namespace LAMMPS_NS; using namespace LAMMPS_NS;
@ -60,17 +61,12 @@ void NTopoDihedralAll::build()
atom4 = atom->map(dihedral_atom4[i][m]); atom4 = atom->map(dihedral_atom4[i][m]);
if (atom1 == -1 || atom2 == -1 || atom3 == -1 || atom4 == -1) { if (atom1 == -1 || atom2 == -1 || atom3 == -1 || atom4 == -1) {
nmissing++; nmissing++;
if (lostbond == Thermo::ERROR) { if (lostbond == Thermo::ERROR)
char str[128]; error->one(FLERR,fmt::format("Dihedral atoms {} {} {} {} missing on "
sprintf(str,"Dihedral atoms " "proc {} at step {}",
TAGINT_FORMAT " " TAGINT_FORMAT " " dihedral_atom1[i][m],dihedral_atom2[i][m],
TAGINT_FORMAT " " TAGINT_FORMAT dihedral_atom3[i][m],dihedral_atom4[i][m],
" missing on proc %d at step " BIGINT_FORMAT, me,update->ntimestep));
dihedral_atom1[i][m],dihedral_atom2[i][m],
dihedral_atom3[i][m],dihedral_atom4[i][m],
me,update->ntimestep);
error->one(FLERR,str);
}
continue; continue;
} }
atom1 = domain->closest_image(i,atom1); atom1 = domain->closest_image(i,atom1);
@ -97,10 +93,7 @@ void NTopoDihedralAll::build()
int all; int all;
MPI_Allreduce(&nmissing,&all,1,MPI_INT,MPI_SUM,world); MPI_Allreduce(&nmissing,&all,1,MPI_INT,MPI_SUM,world);
if (all) { if (all && (me == 0))
char str[128]; error->warning(FLERR,fmt::format("Dihedral atoms missing at step {}",
sprintf(str, update->ntimestep));
"Dihedral atoms missing at step " BIGINT_FORMAT,update->ntimestep);
if (me == 0) error->warning(FLERR,str);
}
} }

27
src/ntopo_dihedral_partial.cpp
View File

@ -21,6 +21,7 @@
#include "thermo.h" #include "thermo.h"
#include "memory.h" #include "memory.h"
#include "error.h" #include "error.h"
#include "fmt/format.h"
using namespace LAMMPS_NS; using namespace LAMMPS_NS;
@ -62,17 +63,12 @@ void NTopoDihedralPartial::build()
atom4 = atom->map(dihedral_atom4[i][m]); atom4 = atom->map(dihedral_atom4[i][m]);
if (atom1 == -1 || atom2 == -1 || atom3 == -1 || atom4 == -1) { if (atom1 == -1 || atom2 == -1 || atom3 == -1 || atom4 == -1) {
nmissing++; nmissing++;
if (lostbond == Thermo::ERROR) { if (lostbond == Thermo::ERROR)
char str[128]; error->one(FLERR,fmt::format("Dihedral atoms {} {} {} {} missing on "
sprintf(str,"Dihedral atoms " "proc {} at step {}",
TAGINT_FORMAT " " TAGINT_FORMAT " " dihedral_atom1[i][m],dihedral_atom2[i][m],
TAGINT_FORMAT " " TAGINT_FORMAT dihedral_atom3[i][m],dihedral_atom4[i][m],
" missing on proc %d at step " BIGINT_FORMAT, me,update->ntimestep));
dihedral_atom1[i][m],dihedral_atom2[i][m],
dihedral_atom3[i][m],dihedral_atom4[i][m],
me,update->ntimestep);
error->one(FLERR,str);
}
continue; continue;
} }
atom1 = domain->closest_image(i,atom1); atom1 = domain->closest_image(i,atom1);
@ -99,10 +95,7 @@ void NTopoDihedralPartial::build()
int all; int all;
MPI_Allreduce(&nmissing,&all,1,MPI_INT,MPI_SUM,world); MPI_Allreduce(&nmissing,&all,1,MPI_INT,MPI_SUM,world);
if (all) { if (all && (me == 0))
char str[128]; error->warning(FLERR,fmt::format("Dihedral atoms missing at step {}",
sprintf(str, update->ntimestep));
"Dihedral atoms missing at step " BIGINT_FORMAT,update->ntimestep);
if (me == 0) error->warning(FLERR,str);
}
} }

31
src/ntopo_dihedral_template.cpp
View File

@ -23,6 +23,7 @@
#include "molecule.h" #include "molecule.h"
#include "memory.h" #include "memory.h"
#include "error.h" #include "error.h"
#include "fmt/format.h"
using namespace LAMMPS_NS; using namespace LAMMPS_NS;
@ -78,19 +79,14 @@ void NTopoDihedralTemplate::build()
atom4 = atom->map(dihedral_atom4[iatom][m]+tagprev); atom4 = atom->map(dihedral_atom4[iatom][m]+tagprev);
if (atom1 == -1 || atom2 == -1 || atom3 == -1 || atom4 == -1) { if (atom1 == -1 || atom2 == -1 || atom3 == -1 || atom4 == -1) {
nmissing++; nmissing++;
if (lostbond == Thermo::ERROR) { if (lostbond == Thermo::ERROR)
char str[128]; error->one(FLERR,fmt::format("Dihedral atoms {} {} {} {} missing on "
sprintf(str,"Dihedral atoms " "proc {} at step {}",
TAGINT_FORMAT " " TAGINT_FORMAT " " dihedral_atom1[iatom][m]+tagprev,
TAGINT_FORMAT " " TAGINT_FORMAT dihedral_atom2[iatom][m]+tagprev,
" missing on proc %d at step " BIGINT_FORMAT, dihedral_atom3[iatom][m]+tagprev,
dihedral_atom1[iatom][m]+tagprev, dihedral_atom4[iatom][m]+tagprev,
dihedral_atom2[iatom][m]+tagprev, me,update->ntimestep));
dihedral_atom3[iatom][m]+tagprev,
dihedral_atom4[iatom][m]+tagprev,
me,update->ntimestep);
error->one(FLERR,str);
}
continue; continue;
} }
atom1 = domain->closest_image(i,atom1); atom1 = domain->closest_image(i,atom1);
@ -118,10 +114,7 @@ void NTopoDihedralTemplate::build()
int all; int all;
MPI_Allreduce(&nmissing,&all,1,MPI_INT,MPI_SUM,world); MPI_Allreduce(&nmissing,&all,1,MPI_INT,MPI_SUM,world);
if (all) { if (all && (me == 0))
char str[128]; error->warning(FLERR,fmt::format("Dihedral atoms missing at step {}",
sprintf(str, update->ntimestep));
"Dihedral atoms missing at step " BIGINT_FORMAT,update->ntimestep);
if (me == 0) error->warning(FLERR,str);
}
} }

29
src/ntopo_improper_all.cpp
View File

@ -21,6 +21,7 @@
#include "thermo.h" #include "thermo.h"
#include "memory.h" #include "memory.h"
#include "error.h" #include "error.h"
#include "fmt/format.h"
using namespace LAMMPS_NS; using namespace LAMMPS_NS;
@ -60,23 +61,18 @@ void NTopoImproperAll::build()
atom4 = atom->map(improper_atom4[i][m]); atom4 = atom->map(improper_atom4[i][m]);
if (atom1 == -1 || atom2 == -1 || atom3 == -1 || atom4 == -1) { if (atom1 == -1 || atom2 == -1 || atom3 == -1 || atom4 == -1) {
nmissing++; nmissing++;
if (lostbond == Thermo::ERROR) { if (lostbond == Thermo::ERROR)
char str[128]; error->one(FLERR,fmt::format("Improper atoms {} {} {} {} missing on "
sprintf(str,"Improper atoms " "proc {} at step {}",
TAGINT_FORMAT " " TAGINT_FORMAT " " improper_atom1[i][m],improper_atom2[i][m],
TAGINT_FORMAT " " TAGINT_FORMAT improper_atom3[i][m],improper_atom4[i][m],
" missing on proc %d at step " BIGINT_FORMAT, me,update->ntimestep));
improper_atom1[i][m],improper_atom2[i][m],
improper_atom3[i][m],improper_atom4[i][m],
me,update->ntimestep);
error->one(FLERR,str);
}
continue; continue;
} }
atom1 = domain->closest_image(i,atom1); atom1 = domain->closest_image(i,atom1);
atom2 = domain->closest_image(i,atom2); atom2 = domain->closest_image(i,atom2);
atom3 = domain->closest_image(i,atom3); atom3 = domain->closest_image(i,atom3);
atom4 = domain-> closest_image(i,atom4); atom4 = domain->closest_image(i,atom4);
if (newton_bond || if (newton_bond ||
(i <= atom1 && i <= atom2 && i <= atom3 && i <= atom4)) { (i <= atom1 && i <= atom2 && i <= atom3 && i <= atom4)) {
if (nimproperlist == maximproper) { if (nimproperlist == maximproper) {
@ -97,10 +93,7 @@ void NTopoImproperAll::build()
int all; int all;
MPI_Allreduce(&nmissing,&all,1,MPI_INT,MPI_SUM,world); MPI_Allreduce(&nmissing,&all,1,MPI_INT,MPI_SUM,world);
if (all) { if (all && (me == 0))
char str[128]; error->warning(FLERR,fmt::format("Improper atoms missing at step {}",
sprintf(str, update->ntimestep));
"Improper atoms missing at step " BIGINT_FORMAT,update->ntimestep);
if (me == 0) error->warning(FLERR,str);
}
} }

20
src/ntopo_improper_partial.cpp
View File

@ -21,6 +21,7 @@
#include "thermo.h" #include "thermo.h"
#include "memory.h" #include "memory.h"
#include "error.h" #include "error.h"
#include "fmt/format.h"
using namespace LAMMPS_NS; using namespace LAMMPS_NS;
@ -62,17 +63,14 @@ void NTopoImproperPartial::build()
atom4 = atom->map(improper_atom4[i][m]); atom4 = atom->map(improper_atom4[i][m]);
if (atom1 == -1 || atom2 == -1 || atom3 == -1 || atom4 == -1) { if (atom1 == -1 || atom2 == -1 || atom3 == -1 || atom4 == -1) {
nmissing++; nmissing++;
if (lostbond == Thermo::ERROR) { if (lostbond == Thermo::ERROR)
char str[128]; error->one(FLERR,fmt::format("Improper atoms {} {} {} {}"
sprintf(str,"Improper atoms " " missing on proc {} at step {}",
TAGINT_FORMAT " " TAGINT_FORMAT " " improper_atom1[i][m],
TAGINT_FORMAT " " TAGINT_FORMAT improper_atom2[i][m],
" missing on proc %d at step " BIGINT_FORMAT, improper_atom3[i][m],
improper_atom1[i][m],improper_atom2[i][m], improper_atom4[i][m],
improper_atom3[i][m],improper_atom4[i][m], me,update->ntimestep));
me,update->ntimestep);
error->one(FLERR,str);
}
continue; continue;
} }
atom1 = domain->closest_image(i,atom1); atom1 = domain->closest_image(i,atom1);

33
src/ntopo_improper_template.cpp
View File

@ -23,6 +23,7 @@
#include "molecule.h" #include "molecule.h"
#include "memory.h" #include "memory.h"
#include "error.h" #include "error.h"
#include "fmt/format.h"
using namespace LAMMPS_NS; using namespace LAMMPS_NS;
@ -78,25 +79,20 @@ void NTopoImproperTemplate::build()
atom4 = atom->map(improper_atom4[iatom][m]+tagprev); atom4 = atom->map(improper_atom4[iatom][m]+tagprev);
if (atom1 == -1 || atom2 == -1 || atom3 == -1 || atom4 == -1) { if (atom1 == -1 || atom2 == -1 || atom3 == -1 || atom4 == -1) {
nmissing++; nmissing++;
if (lostbond == Thermo::ERROR) { if (lostbond == Thermo::ERROR)
char str[128]; error->one(FLERR,fmt::format("Improper atoms {} {} {} {}"
sprintf(str,"Improper atoms " " missing on proc {} at step {}",
TAGINT_FORMAT " " TAGINT_FORMAT " " improper_atom1[iatom][m]+tagprev,
TAGINT_FORMAT " " TAGINT_FORMAT improper_atom2[iatom][m]+tagprev,
" missing on proc %d at step " BIGINT_FORMAT, improper_atom3[iatom][m]+tagprev,
improper_atom1[iatom][m]+tagprev, improper_atom4[iatom][m]+tagprev,
improper_atom2[iatom][m]+tagprev, me,update->ntimestep));
improper_atom3[iatom][m]+tagprev,
improper_atom4[iatom][m]+tagprev,
me,update->ntimestep);
error->one(FLERR,str);
}
continue; continue;
} }
atom1 = domain->closest_image(i,atom1); atom1 = domain->closest_image(i,atom1);
atom2 = domain->closest_image(i,atom2); atom2 = domain->closest_image(i,atom2);
atom3 = domain->closest_image(i,atom3); atom3 = domain->closest_image(i,atom3);
atom4 = domain-> closest_image(i,atom4); atom4 = domain->closest_image(i,atom4);
if (newton_bond || if (newton_bond ||
(i <= atom1 && i <= atom2 && i <= atom3 && i <= atom4)) { (i <= atom1 && i <= atom2 && i <= atom3 && i <= atom4)) {
if (nimproperlist == maximproper) { if (nimproperlist == maximproper) {
@ -118,10 +114,7 @@ void NTopoImproperTemplate::build()
int all; int all;
MPI_Allreduce(&nmissing,&all,1,MPI_INT,MPI_SUM,world); MPI_Allreduce(&nmissing,&all,1,MPI_INT,MPI_SUM,world);
if (all) { if (all && (me == 0))
char str[128]; error->warning(FLERR,fmt::format("Improper atoms missing at step {}",
sprintf(str, update->ntimestep));
"Improper atoms missing at step " BIGINT_FORMAT,update->ntimestep);
if (me == 0) error->warning(FLERR,str);
}
} }

2
src/output.cpp
View File

@ -585,7 +585,7 @@ void Output::add_dump(int narg, char **arg)
if (dump_map->find(arg[2]) != dump_map->end()) { if (dump_map->find(arg[2]) != dump_map->end()) {
DumpCreator dump_creator = (*dump_map)[arg[2]]; DumpCreator dump_creator = (*dump_map)[arg[2]];
dump[ndump] = dump_creator(lmp, narg, arg); dump[ndump] = dump_creator(lmp, narg, arg);
} else error->all(FLERR,utils::check_packages_for_style("dump",arg[2],lmp).c_str()); } else error->all(FLERR,utils::check_packages_for_style("dump",arg[2],lmp));
every_dump[ndump] = force->inumeric(FLERR,arg[3]); every_dump[ndump] = force->inumeric(FLERR,arg[3]);
if (every_dump[ndump] <= 0) error->all(FLERR,"Illegal dump command"); if (every_dump[ndump] <= 0) error->all(FLERR,"Illegal dump command");

6
src/pair.cpp
View File

@ -33,6 +33,8 @@
#include "memory.h" #include "memory.h"
#include "math_const.h" #include "math_const.h"
#include "error.h" #include "error.h"
#include "utils.h"
#include "fmt/format.h"
using namespace LAMMPS_NS; using namespace LAMMPS_NS;
using namespace MathConst; using namespace MathConst;
@ -1639,7 +1641,9 @@ void Pair::write_file(int narg, char **arg)
FILE *fp; FILE *fp;
if (me == 0) { if (me == 0) {
fp = fopen(arg[6],"a"); fp = fopen(arg[6],"a");
if (fp == NULL) error->one(FLERR,"Cannot open pair_write file"); if (fp == NULL)
error->one(FLERR,fmt::format("Cannot open pair_write file {}: {}",
arg[6], utils::getsyserror()));
fprintf(fp,"# Pair potential %s for atom types %d %d: i,r,energy,force\n", fprintf(fp,"# Pair potential %s for atom types %d %d: i,r,energy,force\n",
force->pair_style,itype,jtype); force->pair_style,itype,jtype);
if (style == RLINEAR) if (style == RLINEAR)

9
src/pair_coul_streitz.cpp
View File

@ -31,6 +31,7 @@
#include "memory.h" #include "memory.h"
#include "error.h" #include "error.h"
#include "utils.h" #include "utils.h"
#include "fmt/format.h"
using namespace LAMMPS_NS; using namespace LAMMPS_NS;
using namespace MathConst; using namespace MathConst;
@ -249,11 +250,9 @@ void PairCoulStreitz::read_file(char *file)
FILE *fp; FILE *fp;
if (comm->me == 0) { if (comm->me == 0) {
fp = fopen(file,"r"); fp = fopen(file,"r");
if (fp == NULL) { if (fp == NULL)
char str[128]; error->one(FLERR,fmt::format("Cannot open coul/streitz potential "
snprintf(str,128,"Cannot open coul/streitz potential file %s",file); "file {}",file));
error->one(FLERR,str);
}
} }
// read each line out of file, skipping blank lines or leading '#' // read each line out of file, skipping blank lines or leading '#'

37
src/potential_file_reader.cpp
View File

@ -22,6 +22,7 @@
#include "potential_file_reader.h" #include "potential_file_reader.h"
#include "utils.h" #include "utils.h"
#include "tokenizer.h" #include "tokenizer.h"
#include "fmt/format.h"
#include <cstring> #include <cstring>
@ -36,11 +37,9 @@ PotentialFileReader::PotentialFileReader(LAMMPS *lmp,
fp = force->open_potential(filename.c_str()); fp = force->open_potential(filename.c_str());
if (fp == NULL) { if (fp == NULL)
char str[128]; error->one(FLERR,fmt::format("Cannot open {} potential file {}: {}",
snprintf(str, 128, "cannot open %s potential file %s", potential_name.c_str(), filename.c_str()); potential_name, filename, utils::getsyserror()));
error->one(FLERR, str);
}
} }
PotentialFileReader::~PotentialFileReader() { PotentialFileReader::~PotentialFileReader() {
@ -49,12 +48,9 @@ PotentialFileReader::~PotentialFileReader() {
void PotentialFileReader::skip_line() { void PotentialFileReader::skip_line() {
char *ptr = fgets(line, MAXLINE, fp); char *ptr = fgets(line, MAXLINE, fp);
if (ptr == nullptr) { if (ptr == nullptr)
// EOF error->one(FLERR,fmt::format("Missing line in {} potential file!",
char str[128]; potential_name));
snprintf(str, 128, "Missing line in %s potential file!", potential_name.c_str());
error->one(FLERR, str);
}
} }
char *PotentialFileReader::next_line(int nparams) { char *PotentialFileReader::next_line(int nparams) {
@ -83,16 +79,13 @@ char *PotentialFileReader::next_line(int nparams) {
if (ptr == nullptr) { if (ptr == nullptr) {
// EOF // EOF
if (nwords > 0 && nwords < nparams) { if (nwords > 0 && nwords < nparams)
char str[128]; error->one(FLERR,fmt::format("Incorrect format in {} potential "
snprintf(str, 128, "Incorrect format in %s potential file! %d/%d parameters", potential_name.c_str(), nwords, nparams); "file! {}/{} parameters",
error->one(FLERR, str); potential_name, nwords, nparams));
}
return nullptr; return nullptr;
} }
// strip comment // strip comment
if ((ptr = strchr(line, '#'))) *ptr = '\0'; if ((ptr = strchr(line, '#'))) *ptr = '\0';
@ -114,11 +107,9 @@ void PotentialFileReader::next_dvector(int n, double * list) {
if (ptr == nullptr) { if (ptr == nullptr) {
// EOF // EOF
if (i < n) { if (i < n)
char str[128]; error->one(FLERR,fmt::format("Incorrect format in {} potential file! "
snprintf(str, 128, "Incorrect format in %s potential file! %d/%d values", potential_name.c_str(), i, n); "{}/{} values", potential_name, i, n));
error->one(FLERR, str);
}
} }
ValueTokenizer values(line); ValueTokenizer values(line);

26
src/read_data.cpp
View File

@ -18,6 +18,7 @@
#include "read_data.h" #include "read_data.h"
#include <mpi.h> #include <mpi.h>
#include <cstring> #include <cstring>
#include <string>
#include <cctype> #include <cctype>
#include "atom.h" #include "atom.h"
#include "atom_vec.h" #include "atom_vec.h"
@ -710,11 +711,8 @@ void ReadData::command(int narg, char **arg)
if (firstpass) impropercoeffs(1); if (firstpass) impropercoeffs(1);
else skip_lines(nimpropertypes); else skip_lines(nimpropertypes);
} else { } else error->all(FLERR,fmt::format("Unknown identifier in data file: {}",
char str[128]; keyword));
snprintf(str,128,"Unknown identifier in data file: %s",keyword);
error->all(FLERR,str);
}
parse_keyword(0); parse_keyword(0);
} }
@ -1940,25 +1938,21 @@ void ReadData::open(char *file)
if (!compressed) fp = fopen(file,"r"); if (!compressed) fp = fopen(file,"r");
else { else {
#ifdef LAMMPS_GZIP #ifdef LAMMPS_GZIP
char gunzip[128]; std::string gunzip = fmt::format("gzip -c -d {}",file);
snprintf(gunzip,128,"gzip -c -d %s",file);
#ifdef _WIN32 #ifdef _WIN32
fp = _popen(gunzip,"rb"); fp = _popen(gunzip.c_str(),"rb");
#else #else
fp = popen(gunzip,"r"); fp = popen(gunzip.c_str(),"r");
#endif #endif
#else #else
error->one(FLERR,"Cannot open gzipped file"); error->one(FLERR,"Cannot open gzipped file: " + utils::getsyserror());
#endif #endif
} }
if (fp == NULL) { if (fp == NULL)
char str[128]; error->one(FLERR,fmt::format("Cannot open file {}: {}",
snprintf(str,128,"Cannot open file %s",file); file, utils::getsyserror()));
error->one(FLERR,str);
}
} }
/* ---------------------------------------------------------------------- /* ----------------------------------------------------------------------

2
src/read_dump.cpp
View File

@ -252,7 +252,7 @@ void ReadDump::setup_reader(int narg, char **arg)
// unrecognized style // unrecognized style
else error->all(FLERR,utils::check_packages_for_style("reader",readerstyle,lmp).c_str()); else error->all(FLERR,utils::check_packages_for_style("reader",readerstyle,lmp));
if (utils::strmatch(readerstyle,"^adios")) { if (utils::strmatch(readerstyle,"^adios")) {
// everyone is a reader with adios // everyone is a reader with adios

35
src/read_restart.cpp
View File

@ -113,11 +113,9 @@ void ReadRestart::command(int narg, char **arg)
*ptr = '%'; *ptr = '%';
} else hfile = file; } else hfile = file;
fp = fopen(hfile,"rb"); fp = fopen(hfile,"rb");
if (fp == NULL) { if (fp == NULL)
char str[128]; error->one(FLERR,fmt::format("Cannot open restart file {}: {}",
snprintf(str,128,"Cannot open restart file %s",hfile); hfile, utils::getsyserror()));
error->one(FLERR,str);
}
if (multiproc) delete [] hfile; if (multiproc) delete [] hfile;
} }
@ -282,12 +280,9 @@ void ReadRestart::command(int narg, char **arg)
sprintf(procfile,"%s%d%s",file,iproc,ptr+1); sprintf(procfile,"%s%d%s",file,iproc,ptr+1);
*ptr = '%'; *ptr = '%';
fp = fopen(procfile,"rb"); fp = fopen(procfile,"rb");
if (fp == NULL) { if (fp == NULL)
char str[128]; error->one(FLERR,fmt::format("Cannot open restart file {}: {}",
snprintf(str,128,"Cannot open restart file %s",procfile); procfile, utils::getsyserror()));
error->one(FLERR,str);
}
utils::sfread(FLERR,&flag,sizeof(int),1,fp,NULL,error); utils::sfread(FLERR,&flag,sizeof(int),1,fp,NULL,error);
if (flag != PROCSPERFILE) if (flag != PROCSPERFILE)
error->one(FLERR,"Invalid flag in peratom section of restart file"); error->one(FLERR,"Invalid flag in peratom section of restart file");
@ -354,11 +349,9 @@ void ReadRestart::command(int narg, char **arg)
sprintf(procfile,"%s%d%s",file,icluster,ptr+1); sprintf(procfile,"%s%d%s",file,icluster,ptr+1);
*ptr = '%'; *ptr = '%';
fp = fopen(procfile,"rb"); fp = fopen(procfile,"rb");
if (fp == NULL) { if (fp == NULL)
char str[128]; error->one(FLERR,fmt::format("Cannot open restart file {}: {}",
snprintf(str,128,"Cannot open restart file %s",procfile); procfile, utils::getsyserror()));
error->one(FLERR,str);
}
delete [] procfile; delete [] procfile;
} }
@ -718,12 +711,10 @@ void ReadRestart::header()
} else if (flag == NPROCS) { } else if (flag == NPROCS) {
nprocs_file = read_int(); nprocs_file = read_int();
if (nprocs_file != comm->nprocs && me == 0) { if (nprocs_file != comm->nprocs && me == 0)
char msg[128]; error->warning(FLERR,fmt::format("Restart file used different # of "
snprintf(msg,128,"Restart file used different # of processors: %d vs. %d", "processors: {} vs. {}",nprocs_file,
nprocs_file,comm->nprocs); comm->nprocs));
error->warning(FLERR,msg);
}
// don't set procgrid, warn if different // don't set procgrid, warn if different

20
src/reader.cpp
View File

@ -14,6 +14,8 @@
#include "reader.h" #include "reader.h"
#include <cstring> #include <cstring>
#include "error.h" #include "error.h"
#include "utils.h"
#include "fmt/format.h"
using namespace LAMMPS_NS; using namespace LAMMPS_NS;
@ -41,25 +43,21 @@ void Reader::open_file(const char *file)
if (!compressed) fp = fopen(file,"r"); if (!compressed) fp = fopen(file,"r");
else { else {
#ifdef LAMMPS_GZIP #ifdef LAMMPS_GZIP
char gunzip[1024]; std::string gunzip = fmt::format("gzip -c -d {}",file);
snprintf(gunzip,1024,"gzip -c -d %s",file);
#ifdef _WIN32 #ifdef _WIN32
fp = _popen(gunzip,"rb"); fp = _popen(gunzip.c_str(),"rb");
#else #else
fp = popen(gunzip,"r"); fp = popen(gunzip.c_str(),"r");
#endif #endif
#else #else
error->one(FLERR,"Cannot open gzipped file"); error->one(FLERR,"Cannot open gzipped file: " + utils::getsyserror());
#endif #endif
} }
if (fp == NULL) { if (fp == NULL)
char str[128]; error->one(FLERR,fmt::format("Cannot open file {}: {}",
snprintf(str,128,"Cannot open file %s",file); file, utils::getsyserror()));
error->one(FLERR,str);
}
} }
/* ---------------------------------------------------------------------- /* ----------------------------------------------------------------------

26
src/universe.cpp
View File

@ -20,6 +20,8 @@
#include "error.h" #include "error.h"
#include "force.h" #include "force.h"
#include "memory.h" #include "memory.h"
#include "utils.h"
#include "fmt/format.h"
using namespace LAMMPS_NS; using namespace LAMMPS_NS;
@ -96,7 +98,10 @@ void Universe::reorder(char *style, char *arg)
if (me == 0) { if (me == 0) {
FILE *fp = fopen(arg,"r"); FILE *fp = fopen(arg,"r");
if (fp == NULL) error->universe_one(FLERR,"Cannot open -reorder file"); if (fp == NULL)
error->universe_one(FLERR,fmt::format("Cannot open -reorder "
"file {}: {}",arg,
utils::getsyserror()));
// skip header = blank and comment lines // skip header = blank and comment lines
@ -117,7 +122,8 @@ void Universe::reorder(char *style, char *arg)
rv = sscanf(line,"%d %d",&me_orig,&me_new); rv = sscanf(line,"%d %d",&me_orig,&me_new);
if (me_orig < 0 || me_orig >= nprocs || if (me_orig < 0 || me_orig >= nprocs ||
me_new < 0 || me_new >= nprocs || rv != 2) me_new < 0 || me_new >= nprocs || rv != 2)
error->one(FLERR,"Invalid entry in -reorder file"); error->one(FLERR,fmt::format("Invalid entry '{} {}' in -reorder "
"file", me_orig, me_new));
uni2orig[me_new] = me_orig; uni2orig[me_new] = me_orig;
for (int i = 1; i < nprocs; i++) { for (int i = 1; i < nprocs; i++) {
@ -126,7 +132,8 @@ void Universe::reorder(char *style, char *arg)
rv = sscanf(line,"%d %d",&me_orig,&me_new); rv = sscanf(line,"%d %d",&me_orig,&me_new);
if (me_orig < 0 || me_orig >= nprocs || if (me_orig < 0 || me_orig >= nprocs ||
me_new < 0 || me_new >= nprocs || rv != 2) me_new < 0 || me_new >= nprocs || rv != 2)
error->one(FLERR,"Invalid entry in -reorder file"); error->one(FLERR,fmt::format("Invalid entry '{} {}' in -reorder "
"file", me_orig, me_new));
uni2orig[me_new] = me_orig; uni2orig[me_new] = me_orig;
} }
fclose(fp); fclose(fp);
@ -201,11 +208,9 @@ void Universe::add_world(char *str)
if (n < 1 || nper < 1) valid = false; if (n < 1 || nper < 1) valid = false;
if (!valid) { if (!valid)
char msg[128]; error->universe_all(FLERR,fmt::format("Invalid partition string '{}'",
snprintf(msg,128,"Invalid partition string '%s'",str); str));
error->universe_all(FLERR,msg);
}
} else nper = nprocs; } else nper = nprocs;
memory->grow(procs_per_world,nworlds+n,"universe:procs_per_world"); memory->grow(procs_per_world,nworlds+n,"universe:procs_per_world");
@ -268,8 +273,7 @@ char *date2num(const char *version)
year = atoi(version); year = atoi(version);
} }
char *ver = new char[64]; char *ver = new char[12];
sprintf(ver,"%04d%02d%02d", year % 10000, month, day % 100); snprintf(ver,12,"%04d%02d%02d", year % 10000, month, day % 100);
return ver; return ver;
} }

9
src/utils.cpp
View File

@ -14,6 +14,7 @@
#include "utils.h" #include "utils.h"
#include <cstring> #include <cstring>
#include <cstdlib> #include <cstdlib>
#include <cerrno>
#include "lammps.h" #include "lammps.h"
#include "error.h" #include "error.h"
#include "tokenizer.h" #include "tokenizer.h"
@ -99,6 +100,14 @@ void utils::logmesg(LAMMPS *lmp, const std::string &mesg)
if (lmp->logfile) fputs(mesg.c_str(), lmp->logfile); if (lmp->logfile) fputs(mesg.c_str(), lmp->logfile);
} }
/* define this here, so we won't have to include the headers
everywhere and utils.h will more likely be included anyway. */
std::string utils::getsyserror()
{
return std::string(strerror(errno));
}
/** \brief try to detect pathname from FILE pointer. Currently only supported on Linux, otherwise will report "(unknown)". /** \brief try to detect pathname from FILE pointer. Currently only supported on Linux, otherwise will report "(unknown)".
* *
* \param buf storage buffer for pathname. output will be truncated if not large enough * \param buf storage buffer for pathname. output will be truncated if not large enough

8
src/utils.h
View File

@ -43,6 +43,14 @@ namespace LAMMPS_NS {
*/ */
void logmesg(LAMMPS *lmp, const std::string &mesg); void logmesg(LAMMPS *lmp, const std::string &mesg);
/** \brief return a string representing the current system error status
*
* This is a wrapper around calling strerror(errno).
*
* \return error string
*/
std::string getsyserror();
/** \brief safe wrapper around fgets() which aborts on errors /** \brief safe wrapper around fgets() which aborts on errors
* or EOF and prints a suitable error message to help debugging * or EOF and prints a suitable error message to help debugging
* *

86
src/variable.cpp
View File

@ -41,6 +41,7 @@
#include "info.h" #include "info.h"
#include "error.h" #include "error.h"
#include "utils.h" #include "utils.h"
#include "fmt/format.h"
using namespace LAMMPS_NS; using namespace LAMMPS_NS;
using namespace MathConst; using namespace MathConst;
@ -268,7 +269,8 @@ void Variable::set(int narg, char **arg)
if (universe->me == 0) { if (universe->me == 0) {
FILE *fp = fopen("tmp.lammps.variable","w"); FILE *fp = fopen("tmp.lammps.variable","w");
if (fp == NULL) if (fp == NULL)
error->one(FLERR,"Cannot open temporary file for world counter."); error->one(FLERR,"Cannot open temporary file for world counter: "
+ utils::getsyserror());
fprintf(fp,"%d\n",universe->nworlds); fprintf(fp,"%d\n",universe->nworlds);
fclose(fp); fclose(fp);
fp = NULL; fp = NULL;
@ -531,12 +533,10 @@ void Variable::set(int narg, char **arg)
strcpy(names[nvar],arg[0]); strcpy(names[nvar],arg[0]);
for (int i = 0; i < n-1; i++) for (int i = 0; i < n-1; i++)
if (!isalnum(names[nvar][i]) && names[nvar][i] != '_') { if (!isalnum(names[nvar][i]) && names[nvar][i] != '_')
char errmsg[128]; error->all(FLERR,fmt::format("Variable name '{}' must have only "
snprintf(errmsg,128,"Variable name '%s' must have only alphanumeric " "alphanumeric characters or underscores",
"characters or underscore",names[nvar]); names[nvar]));
error->all(FLERR,errmsg);
}
nvar++; nvar++;
} }
@ -589,11 +589,9 @@ int Variable::next(int narg, char **arg)
for (int iarg = 0; iarg < narg; iarg++) { for (int iarg = 0; iarg < narg; iarg++) {
ivar = find(arg[iarg]); ivar = find(arg[iarg]);
if (ivar < 0) { if (ivar < 0)
char errmsg[128]; error->all(FLERR,fmt::format("Invalid variable '{}' in next command",
snprintf(errmsg,128,"Invalid variable '%s' in next command",arg[iarg]); arg[iarg]));
error->all(FLERR,errmsg);
}
if (style[ivar] == ULOOP && style[find(arg[0])] == UNIVERSE) continue; if (style[ivar] == ULOOP && style[find(arg[0])] == UNIVERSE) continue;
else if (style[ivar] == UNIVERSE && style[find(arg[0])] == ULOOP) continue; else if (style[ivar] == UNIVERSE && style[find(arg[0])] == ULOOP) continue;
else if (style[ivar] != style[find(arg[0])]) else if (style[ivar] != style[find(arg[0])])
@ -918,11 +916,9 @@ char *Variable::retrieve(char *name)
str = data[ivar][1]; str = data[ivar][1];
} else if (style[ivar] == PYTHON) { } else if (style[ivar] == PYTHON) {
int ifunc = python->variable_match(data[ivar][0],name,0); int ifunc = python->variable_match(data[ivar][0],name,0);
if (ifunc < 0) { if (ifunc < 0)
char errmsg[128]; error->all(FLERR,fmt::format("Python variable '{}' does not match "
snprintf(errmsg,128,"Python variable '%s' does not match Python function",name); "Python function", name));
error->all(FLERR,errmsg);
}
python->invoke_function(ifunc,data[ivar][1]); python->invoke_function(ifunc,data[ivar][1]);
str = data[ivar][1]; str = data[ivar][1];
// if Python func returns a string longer than VALUELENGTH // if Python func returns a string longer than VALUELENGTH
@ -1336,7 +1332,7 @@ double Variable::evaluate(char *str, Tree **tree, int ivar)
std::string mesg = "Invalid compute ID '"; std::string mesg = "Invalid compute ID '";
mesg += (word+2); mesg += (word+2);
mesg += "' in variable formula"; mesg += "' in variable formula";
print_var_error(FLERR,mesg.c_str(),ivar); print_var_error(FLERR,mesg,ivar);
} }
Compute *compute = modify->compute[icompute]; Compute *compute = modify->compute[icompute];
@ -1637,12 +1633,9 @@ double Variable::evaluate(char *str, Tree **tree, int ivar)
if (word[0] == 'F') lowercase = 0; if (word[0] == 'F') lowercase = 0;
int ifix = modify->find_fix(word+2); int ifix = modify->find_fix(word+2);
if (ifix < 0) { if (ifix < 0)
std::string mesg = "Invalid fix ID '"; print_var_error(FLERR,fmt::format("Invalid fix ID '{}' in variable"
mesg += (word+2); " formula",word+2),ivar);
mesg += "' in variable formula";
print_var_error(FLERR,mesg.c_str(),ivar);
}
Fix *fix = modify->fix[ifix]; Fix *fix = modify->fix[ifix];
// parse zero or one or two trailing brackets // parse zero or one or two trailing brackets
@ -2073,12 +2066,9 @@ double Variable::evaluate(char *str, Tree **tree, int ivar)
argstack,nargstack,ivar)); argstack,nargstack,ivar));
else if (special_function(word,contents,tree,treestack,ntreestack, else if (special_function(word,contents,tree,treestack,ntreestack,
argstack,nargstack,ivar)); argstack,nargstack,ivar));
else { else print_var_error(FLERR,fmt::format("Invalid math/group/special "
char msg[128]; "function '{}()'in variable "
snprintf(msg,128,"Invalid math/group/special function '%s()'" "formula", word),ivar);
"in variable formula", word);
print_var_error(FLERR,msg,ivar);
}
delete [] contents; delete [] contents;
// ---------------- // ----------------
@ -2133,11 +2123,9 @@ double Variable::evaluate(char *str, Tree **tree, int ivar)
"simulation box is defined",ivar); "simulation box is defined",ivar);
int flag = output->thermo->evaluate_keyword(word,&value1); int flag = output->thermo->evaluate_keyword(word,&value1);
if (flag) { if (flag)
char msg[128]; print_var_error(FLERR,fmt::format("Invalid thermo keyword '{}' in "
snprintf(msg,128,"Invalid thermo keyword '%s' in variable formula",word); "variable formula",word),ivar);
print_var_error(FLERR,msg,ivar);
}
if (tree) { if (tree) {
Tree *newtree = new Tree(); Tree *newtree = new Tree();
newtree->type = VALUE; newtree->type = VALUE;
@ -3831,7 +3819,7 @@ int Variable::group_function(char *word, char *contents, Tree **tree,
std::string mesg = "Group ID '"; std::string mesg = "Group ID '";
mesg += args[0]; mesg += args[0];
mesg += "' in variable formula does not exist"; mesg += "' in variable formula does not exist";
print_var_error(FLERR,mesg.c_str(),ivar); print_var_error(FLERR,mesg,ivar);
} }
// match word to group function // match word to group function
@ -4044,7 +4032,7 @@ int Variable::region_function(char *id, int ivar)
std::string mesg = "Region ID '"; std::string mesg = "Region ID '";
mesg += id; mesg += id;
mesg += "' in variable formula does not exist"; mesg += "' in variable formula does not exist";
print_var_error(FLERR,mesg.c_str(),ivar); print_var_error(FLERR,mesg,ivar);
} }
// init region in case sub-regions have been deleted // init region in case sub-regions have been deleted
@ -4126,7 +4114,7 @@ int Variable::special_function(char *word, char *contents, Tree **tree,
std::string mesg = "Invalid compute ID '"; std::string mesg = "Invalid compute ID '";
mesg += (args[0]+2); mesg += (args[0]+2);
mesg += "' in variable formula"; mesg += "' in variable formula";
print_var_error(FLERR,mesg.c_str(),ivar); print_var_error(FLERR,mesg,ivar);
} }
compute = modify->compute[icompute]; compute = modify->compute[icompute];
if (index == 0 && compute->vector_flag) { if (index == 0 && compute->vector_flag) {
@ -4171,7 +4159,7 @@ int Variable::special_function(char *word, char *contents, Tree **tree,
std::string mesg = "Invalid fix ID '"; std::string mesg = "Invalid fix ID '";
mesg += (args[0]+2); mesg += (args[0]+2);
mesg += "' in variable formula"; mesg += "' in variable formula";
print_var_error(FLERR,mesg.c_str(),ivar); print_var_error(FLERR,mesg,ivar);
} }
fix = modify->fix[ifix]; fix = modify->fix[ifix];
if (index == 0 && fix->vector_flag) { if (index == 0 && fix->vector_flag) {
@ -4179,7 +4167,7 @@ int Variable::special_function(char *word, char *contents, Tree **tree,
std::string mesg = "Fix with ID '"; std::string mesg = "Fix with ID '";
mesg += (args[0]+2); mesg += (args[0]+2);
mesg += "' in variable formula not computed at compatible time"; mesg += "' in variable formula not computed at compatible time";
print_var_error(FLERR,mesg.c_str(),ivar); print_var_error(FLERR,mesg,ivar);
} }
nvec = fix->size_vector; nvec = fix->size_vector;
nstride = 1; nstride = 1;
@ -4391,7 +4379,7 @@ int Variable::special_function(char *word, char *contents, Tree **tree,
std::string mesg = "Variable ID '"; std::string mesg = "Variable ID '";
mesg += args[0]; mesg += args[0];
mesg += "' in variable formula does not exist"; mesg += "' in variable formula does not exist";
print_var_error(FLERR,mesg.c_str(),ivar); print_var_error(FLERR,mesg,ivar);
} }
// SCALARFILE has single current value, read next one // SCALARFILE has single current value, read next one
@ -4772,13 +4760,11 @@ char *Variable::find_next_comma(char *str)
helper routine for printing variable name with error message helper routine for printing variable name with error message
------------------------------------------------------------------------- */ ------------------------------------------------------------------------- */
void Variable::print_var_error(const char *srcfile, int lineno, void Variable::print_var_error(const std::string &srcfile, const int lineno,
const char *errmsg, int ivar, int global) const std::string &errmsg, int ivar, int global)
{ {
if ((ivar >= 0) && (ivar < nvar)) { if ((ivar >= 0) && (ivar < nvar)) {
char msg[128]; std::string msg = fmt::format("Variable {}: ",names[ivar]) + errmsg;
snprintf(msg,128,"Variable %s: %s",names[ivar],errmsg);
if (global) if (global)
error->all(srcfile,lineno,msg); error->all(srcfile,lineno,msg);
else else
@ -5072,11 +5058,9 @@ VarReader::VarReader(LAMMPS *lmp, char *name, char *file, int flag) :
if (me == 0) { if (me == 0) {
fp = fopen(file,"r"); fp = fopen(file,"r");
if (fp == NULL) { if (fp == NULL)
char str[128]; error->one(FLERR,fmt::format("Cannot open file variable file {}: {}",
snprintf(str,128,"Cannot open file variable file %s",file); file, utils::getsyserror()));
error->one(FLERR,str);
}
} }
// if atomfile-style variable, must store per-atom values read from file // if atomfile-style variable, must store per-atom values read from file

4
src/variable.h
View File

@ -15,6 +15,7 @@
#define LMP_VARIABLE_H #define LMP_VARIABLE_H
#include "pointers.h" #include "pointers.h"
#include <string>
namespace LAMMPS_NS { namespace LAMMPS_NS {
@ -123,7 +124,8 @@ class Variable : protected Pointers {
double constant(char *); double constant(char *);
int parse_args(char *, char **); int parse_args(char *, char **);
char *find_next_comma(char *); char *find_next_comma(char *);
void print_var_error(const char *, int, const char *, int, int global=1); void print_var_error(const std::string &, int, const std::string &,
int, int global=1);
void print_tree(Tree *, int); void print_tree(Tree *, int);
}; };

16
src/write_coeff.cpp
View File

@ -27,6 +27,7 @@
#include "error.h" #include "error.h"
#include "domain.h" #include "domain.h"
#include "utils.h" #include "utils.h"
#include "fmt/format.h"
using namespace LAMMPS_NS; using namespace LAMMPS_NS;
@ -56,10 +57,9 @@ void WriteCoeff::command(int narg, char **arg)
char str[256], coeff[256]; char str[256], coeff[256];
FILE *one = fopen(file,"wb+"); FILE *one = fopen(file,"wb+");
if (one == NULL) { if (one == NULL)
snprintf(str,256,"Cannot open coeff file %s",file); error->one(FLERR,fmt::format("Cannot open coeff file {}: {}",
error->one(FLERR,str); file, utils::getsyserror()));
}
if (force->pair && force->pair->writedata) { if (force->pair && force->pair->writedata) {
fprintf(one,"# pair_style %s\npair_coeff\n",force->pair_style); fprintf(one,"# pair_style %s\npair_coeff\n",force->pair_style);
@ -91,10 +91,10 @@ void WriteCoeff::command(int narg, char **arg)
rewind(one); rewind(one);
FILE *two = fopen(file+4,"w"); FILE *two = fopen(file+4,"w");
if (two == NULL) { if (two == NULL)
snprintf(str,256,"Cannot open coeff file %s",file+4); error->one(FLERR,fmt::format("Cannot open coeff file {}: {}",
error->one(FLERR,str); file+4, utils::getsyserror()));
}
fprintf(two,"# LAMMPS coeff file via write_coeff, version %s\n", fprintf(two,"# LAMMPS coeff file via write_coeff, version %s\n",
universe->version); universe->version);

8
src/write_data.cpp
View File

@ -188,11 +188,9 @@ void WriteData::write(const char *file)
if (me == 0) { if (me == 0) {
fp = fopen(file,"w"); fp = fopen(file,"w");
if (fp == NULL) { if (fp == NULL)
char str[128]; error->one(FLERR,fmt::format("Cannot open data file {}: {}",
snprintf(str,128,"Cannot open data file %s",file); file, utils::getsyserror()));
error->one(FLERR,str);
}
} }
// proc 0 writes header, ntype-length arrays, force fields // proc 0 writes header, ntype-length arrays, force fields

2
src/write_dump.cpp
View File

@ -63,7 +63,7 @@ void WriteDump::command(int narg, char **arg)
#include "style_dump.h" #include "style_dump.h"
#undef DUMP_CLASS #undef DUMP_CLASS
else error->all(FLERR,utils::check_packages_for_style("dump",arg[1],lmp).c_str()); else error->all(FLERR,utils::check_packages_for_style("dump",arg[1],lmp));
if (modindex < narg) dump->modify_params(narg-modindex-1,&arg[modindex+1]); if (modindex < narg) dump->modify_params(narg-modindex-1,&arg[modindex+1]);

6
src/write_restart.cpp
View File

@ -235,7 +235,8 @@ void WriteRestart::write(std::string file)
fp = fopen(base.c_str(),"wb"); fp = fopen(base.c_str(),"wb");
if (fp == NULL) if (fp == NULL)
error->one(FLERR,fmt::format("Cannot open restart file {}",base).c_str()); error->one(FLERR, fmt::format("Cannot open restart file {}: {}",
base, utils::getsyserror()));
} }
// proc 0 writes magic string, endian flag, numeric version // proc 0 writes magic string, endian flag, numeric version
@ -299,7 +300,8 @@ void WriteRestart::write(std::string file)
if (filewriter) { if (filewriter) {
fp = fopen(multiname.c_str(),"wb"); fp = fopen(multiname.c_str(),"wb");
if (fp == NULL) if (fp == NULL)
error->one(FLERR,fmt::format("Cannot open restart file {}",multiname).c_str()); error->one(FLERR, fmt::format("Cannot open restart file {}: {}",
multiname, utils::getsyserror()));
write_int(PROCSPERFILE,nclusterprocs); write_int(PROCSPERFILE,nclusterprocs);
} }
} }