Task 38608304
| Name | hif2a_A33_A12_r0_4-QUICO_ATM_GAFF2_NAGL_hif2a-1-6-RND5410_1 |
| Workunit | 31561088 |
| Created | 14 Apr 2026, 15:30:47 UTC |
| Sent | 14 Apr 2026, 15:33:27 UTC |
| Report deadline | 19 Apr 2026, 15:33:27 UTC |
| Received | 15 Apr 2026, 7:34:10 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 615648 |
| Run time | 1 hours 47 min 17 sec |
| CPU time | 1 hours 42 min 18 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 29,153.09 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 480.01 MB |
| Peak swap size | 12.54 GB |
| Peak disk usage | 2.89 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<message>
El sistema operativo no puede ejecutar (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
07:46:29 (30524): wrapper (7.9.26016): starting
07:46:29 (30524): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A33_A12_0.pdb
QB_A33_A12_0.xml
QB_A33_A12.inpcrd
QB_A33_A12_input.yaml
QB_A33_A12.pdb
QB_A33_A12.prmtop
QB_A33_A12_sys.xml
run.bat
run.sh
07:46:30 (30524): Library/usr/bin/tar.exe exited; CPU time 0.000000
07:46:30 (30524): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
WARNING: The script pyaml.exe is installed in 'C:\ProgramData\BOINC\slots\0\Scripts' which is not on PATH.
Consider adding this directory to PATH or, if you prefer to suppress this warning, use --no-warn-script-location.
WARNING: The scripts abfe_production.exe, abfe_structprep.exe, make_atm_system_from_amber.exe, make_atm_system_from_pdb.exe, make_atm_system_from_rcpt_lig.exe, rbfe_production.exe and rbfe_structprep.exe are installed in 'C:\ProgramData\BOINC\slots\0\Scripts' which is not on PATH.
Consider adding this directory to PATH or, if you prefer to suppress this warning, use --no-warn-script-location.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Traceback (most recent call last):
File "<frozen runpy>", line 198, in _run_module_as_main
File "<frozen runpy>", line 88, in _run_code
File "C:\ProgramData\BOINC\slots\0\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 212, in _update_replica
pot = job['openmm_worker'].get_energy()
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\openmm\openmm.py", line 5022, in getState
state = _openmm.Context_getState(self, types, enforcePeriodicBox, groups_mask)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
openmm.OpenMMException: Particle coordinate is NaN. For more information, see https://github.com/openmm/openmm/wiki/Frequently-Asked-Questions#nan
09:32:52 (30524): C:/Windows/system32/cmd.exe exited; CPU time 6138.562500
09:32:52 (30524): app exit status: 0x16
09:32:52 (30524): called boinc_finish(195)
0 bytes in 0 Free Blocks.
256 bytes in 6 Normal Blocks.
1144 bytes in 1 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 126404313 bytes.
Dumping objects ->
{3835275} normal block at 0x000001BC8680AEF0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835264} normal block at 0x000001BC8680A6A0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835253} normal block at 0x000001BC867E4CF0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835242} normal block at 0x000001BC867E4DD0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835231} normal block at 0x000001BC867E4C10, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835200} normal block at 0x000001BC88576380, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
..\api\boinc_api.cpp(309) : {3835187} normal block at 0x000001BC867DE1F0, 8 bytes long.
Data: < w†¼ > 00 00 77 86 BC 01 00 00
{3833959} normal block at 0x000001BC867DD7F0, 8 bytes long.
Data: <ðØ|†¼ > F0 D8 7C 86 BC 01 00 00
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001BC867D0F80, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000001BC867D2540, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{295} normal block at 0x000001BC867E6700, 16 bytes long.
Data: < j~†¼ > 98 6A 7E 86 BC 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001BC867E6160, 16 bytes long.
Data: <pj~†¼ > 70 6A 7E 86 BC 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001BC867E0070, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{292} normal block at 0x000001BC867E5D50, 16 bytes long.
Data: <Hj~†¼ > 48 6A 7E 86 BC 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001BC867E5940, 16 bytes long.
Data: < j~†¼ > 20 6A 7E 86 BC 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001BC867E5BC0, 16 bytes long.
Data: <øi~†¼ > F8 69 7E 86 BC 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001BC867E6390, 16 bytes long.
Data: <Ði~†¼ > D0 69 7E 86 BC 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001BC867E4C80, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{287} normal block at 0x000001BC867E5B20, 16 bytes long.
Data: < }†¼ > 18 00 7D 86 BC 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001BC867DFE30, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{285} normal block at 0x000001BC867E5F80, 16 bytes long.
Data: <ðÿ|†¼ > F0 FF 7C 86 BC 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001BC867E5AD0, 16 bytes long.
Data: <Èÿ|†¼ > C8 FF 7C 86 BC 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001BC867E5990, 16 bytes long.
Data: < ÿ|†¼ > A0 FF 7C 86 BC 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001BC867E5E90, 16 bytes long.
Data: <xÿ|†¼ > 78 FF 7C 86 BC 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001BC867E5A80, 16 bytes long.
Data: <Pÿ|†¼ > 50 FF 7C 86 BC 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001BC867E6250, 16 bytes long.
Data: <(ÿ|†¼ > 28 FF 7C 86 BC 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001BC867DFD10, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{277} normal block at 0x000001BC867E6070, 16 bytes long.
Data: < ÿ|†¼ > 00 FF 7C 86 BC 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001BC867CFF00, 320 bytes long.
Data: <p`~†¼ ý}†¼ > 70 60 7E 86 BC 01 00 00 10 FD 7D 86 BC 01 00 00
{275} normal block at 0x000001BC867E6340, 16 bytes long.
Data: <°i~†¼ > B0 69 7E 86 BC 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001BC867E5850, 16 bytes long.
Data: < i~†¼ > 88 69 7E 86 BC 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001BC867E0430, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{272} normal block at 0x000001BC867E64D0, 16 bytes long.
Data: <`i~†¼ > 60 69 7E 86 BC 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001BC867DFB90, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{270} normal block at 0x000001BC867E5CB0, 16 bytes long.
Data: <¨h~†¼ > A8 68 7E 86 BC 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001BC867E66B0, 16 bytes long.
Data: < h~†¼ > 80 68 7E 86 BC 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001BC867E58F0, 16 bytes long.
Data: <Xh~†¼ > 58 68 7E 86 BC 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001BC867E6110, 16 bytes long.
Data: <0h~†¼ > 30 68 7E 86 BC 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001BC867E5A30, 16 bytes long.
Data: < h~†¼ > 08 68 7E 86 BC 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001BC867E58A0, 16 bytes long.
Data: <àg~†¼ > E0 67 7E 86 BC 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001BC867E5C60, 16 bytes long.
Data: <PJ~†¼ > 50 4A 7E 86 BC 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001BC867E4A50, 40 bytes long.
Data: <`\~†¼ cW ¼ > 60 5C 7E 86 BC 01 00 00 80 63 57 88 BC 01 00 00
{261} normal block at 0x000001BC867E5B70, 16 bytes long.
Data: <Àg~†¼ > C0 67 7E 86 BC 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001BC867E59E0, 16 bytes long.
Data: < g~†¼ > 98 67 7E 86 BC 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001BC867DFD70, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{258} normal block at 0x000001BC867E62F0, 16 bytes long.
Data: <pg~†¼ > 70 67 7E 86 BC 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001BC867E6770, 992 bytes long.
Data: <ðb~†¼ pý}†¼ > F0 62 7E 86 BC 01 00 00 70 FD 7D 86 BC 01 00 00
{93} normal block at 0x000001BC867DF590, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{92} normal block at 0x000001BC867DDA20, 16 bytes long.
Data: <pÂ|†¼ > 70 C2 7C 86 BC 01 00 00 00 00 00 00 00 00 00 00
{91} normal block at 0x000001BC867CC270, 40 bytes long.
Data: < Ú}†¼ õ}†¼ > 20 DA 7D 86 BC 01 00 00 90 F5 7D 86 BC 01 00 00
{70} normal block at 0x000001BC867DD4D0, 16 bytes long.
Data: < êþ`÷ > 80 EA FE 60 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001BC867DDB60, 16 bytes long.
Data: <@éþ`÷ > 40 E9 FE 60 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001BC867DD7A0, 16 bytes long.
Data: <øWû`÷ > F8 57 FB 60 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001BC867DD3E0, 16 bytes long.
Data: <ØWû`÷ > D8 57 FB 60 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001BC867DDC00, 16 bytes long.
Data: <P û`÷ > 50 04 FB 60 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001BC867DE010, 16 bytes long.
Data: <0 û`÷ > 30 04 FB 60 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001BC867DD750, 16 bytes long.
Data: <à û`÷ > E0 02 FB 60 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001BC867DD980, 16 bytes long.
Data: < û`÷ > 10 04 FB 60 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001BC867DD6B0, 16 bytes long.
Data: <p û`÷ > 70 04 FB 60 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001BC867DDBB0, 16 bytes long.
Data: < Àù`÷ > 18 C0 F9 60 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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