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#ifdef IS_MPI |
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#include <mpi.h> |
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#endif //is_mpi |
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#endif |
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using namespace std; |
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namespace OpenMD { |
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hmat(0, 2), hmat(1, 2), hmat(2, 2)); |
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os << buffer; |
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RealType chi = s->getChi(); |
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RealType integralOfChiDt = s->getIntegralOfChiDt(); |
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if (isinf(chi) || isnan(chi) || |
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isinf(integralOfChiDt) || isnan(integralOfChiDt)) { |
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pair<RealType, RealType> thermostat = s->getThermostat(); |
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if (isinf(thermostat.first) || isnan(thermostat.first) || |
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isinf(thermostat.second) || isnan(thermostat.second)) { |
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sprintf( painCave.errMsg, |
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"DumpWriter detected a numerical error writing the thermostat"); |
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painCave.isFatal = 1; |
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simError(); |
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} |
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sprintf(buffer, " Thermostat: %.10g , %.10g\n", chi, integralOfChiDt); |
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sprintf(buffer, " Thermostat: %.10g , %.10g\n", thermostat.first, |
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thermostat.second); |
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os << buffer; |
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Mat3x3d eta; |
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eta = s->getEta(); |
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eta = s->getBarostat(); |
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for (unsigned int i = 0; i < 3; i++) { |
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for (unsigned int j = 0; j < 3; j++) { |
