Task 38644573
| Name | shp2_A16_A13_r0_5-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND7941_7 |
| Workunit | 31589673 |
| Created | 8 May 2026, 22:51:20 UTC |
| Sent | 8 May 2026, 22:51:23 UTC |
| Report deadline | 13 May 2026, 22:51:23 UTC |
| Received | 9 May 2026, 7:38:53 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 580989 |
| Run time | 2 hours 29 min 37 sec |
| CPU time | 2 hours 29 min 37 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 31,243.21 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 929.25 MB |
| Peak swap size | 13.27 GB |
| Peak disk usage | 3.86 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>
07:12:55 (24432): wrapper (7.9.26016): starting
07:12:55 (24432): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A16_A13_0.pdb
QB_A16_A13_0.xml
QB_A16_A13.inpcrd
QB_A16_A13_input.yaml
QB_A16_A13.pdb
QB_A16_A13.prmtop
QB_A16_A13_sys.xml
run.bat
run.sh
07:12:57 (24432): Library/usr/bin/tar.exe exited; CPU time 0.000000
07:12:57 (24432): 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\1\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\1\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\1\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\1\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\1\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\1\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
09:38:25 (24432): C:/Windows/system32/cmd.exe exited; CPU time 8988.875000
09:38:25 (24432): app exit status: 0x16
09:38:25 (24432): 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: 134532977 bytes.
Dumping objects ->
{3835250} normal block at 0x00000203A2220DF0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835239} normal block at 0x00000203A22207D0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835228} normal block at 0x00000203A2220B50, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835217} normal block at 0x00000203A2220F40, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835206} normal block at 0x00000203A2220A00, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835175} normal block at 0x00000203A22CD480, 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) : {3835162} normal block at 0x00000203A0646E00, 8 bytes long.
Data: < ]  > 00 00 5D A0 03 02 00 00
{3833957} normal block at 0x00000203A0647350, 8 bytes long.
Data: <°“6¢ > B0 93 36 A2 03 02 00 00
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x00000203A0652920, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x00000203A06539A0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{294} normal block at 0x00000203A0653F00, 16 bytes long.
Data: < Me  > 88 4D 65 A0 03 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x00000203A0654180, 16 bytes long.
Data: <`Me  > 60 4D 65 A0 03 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x00000203A064BE20, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{291} normal block at 0x00000203A0654310, 16 bytes long.
Data: <8Me  > 38 4D 65 A0 03 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x00000203A0653EB0, 16 bytes long.
Data: < Me  > 10 4D 65 A0 03 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x00000203A0653DC0, 16 bytes long.
Data: <èLe  > E8 4C 65 A0 03 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x00000203A0654130, 16 bytes long.
Data: <ÀLe  > C0 4C 65 A0 03 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x00000203A064D4E0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{286} normal block at 0x00000203A06542C0, 16 bytes long.
Data: <89e  > 38 39 65 A0 03 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x00000203A064B7C0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{284} normal block at 0x00000203A0653E60, 16 bytes long.
Data: < 9e  > 10 39 65 A0 03 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x00000203A0653D70, 16 bytes long.
Data: <è8e  > E8 38 65 A0 03 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x00000203A0653CD0, 16 bytes long.
Data: <À8e  > C0 38 65 A0 03 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x00000203A0654860, 16 bytes long.
Data: < 8e  > 98 38 65 A0 03 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x00000203A0653D20, 16 bytes long.
Data: <p8e  > 70 38 65 A0 03 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x00000203A0653E10, 16 bytes long.
Data: <H8e  > 48 38 65 A0 03 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x00000203A064C2A0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{276} normal block at 0x00000203A0653BE0, 16 bytes long.
Data: < 8e  > 20 38 65 A0 03 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x00000203A0653820, 320 bytes long.
Data: <à;e   Âd  > E0 3B 65 A0 03 02 00 00 A0 C2 64 A0 03 02 00 00
{274} normal block at 0x00000203A0653B40, 16 bytes long.
Data: < Le  > A0 4C 65 A0 03 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x00000203A0654810, 16 bytes long.
Data: <xLe  > 78 4C 65 A0 03 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x00000203A064C5A0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{271} normal block at 0x00000203A0654040, 16 bytes long.
Data: <PLe  > 50 4C 65 A0 03 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x00000203A064C360, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{269} normal block at 0x00000203A0654220, 16 bytes long.
Data: < Ke  > 98 4B 65 A0 03 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x00000203A0653AA0, 16 bytes long.
Data: <pKe  > 70 4B 65 A0 03 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x00000203A06549A0, 16 bytes long.
Data: <HKe  > 48 4B 65 A0 03 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x00000203A0654900, 16 bytes long.
Data: < Ke  > 20 4B 65 A0 03 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x00000203A06549F0, 16 bytes long.
Data: <øJe  > F8 4A 65 A0 03 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x00000203A0654770, 16 bytes long.
Data: <ÐJe  > D0 4A 65 A0 03 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x00000203A06546D0, 16 bytes long.
Data: <`Ñd  > 60 D1 64 A0 03 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x00000203A064D160, 40 bytes long.
Data: <ÐFe  Ô,¢ > D0 46 65 A0 03 02 00 00 80 D4 2C A2 03 02 00 00
{260} normal block at 0x00000203A06545E0, 16 bytes long.
Data: <°Je  > B0 4A 65 A0 03 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x00000203A0654450, 16 bytes long.
Data: < Je  > 88 4A 65 A0 03 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x00000203A064C600, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{257} normal block at 0x00000203A0654400, 16 bytes long.
Data: <`Je  > 60 4A 65 A0 03 02 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x00000203A0654A60, 992 bytes long.
Data: < De  Æd  > 00 44 65 A0 03 02 00 00 00 C6 64 A0 03 02 00 00
{92} normal block at 0x00000203A064C1E0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{91} normal block at 0x00000203A0647210, 16 bytes long.
Data: < ×d  > 10 D7 64 A0 03 02 00 00 00 00 00 00 00 00 00 00
{90} normal block at 0x00000203A064D710, 40 bytes long.
Data: < rd  àÁd  > 10 72 64 A0 03 02 00 00 E0 C1 64 A0 03 02 00 00
{69} normal block at 0x00000203A0647170, 16 bytes long.
Data: < ê »ö > 80 EA 0A BB F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x00000203A0646950, 16 bytes long.
Data: <@é »ö > 40 E9 0A BB F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x00000203A0646DB0, 16 bytes long.
Data: <øW »ö > F8 57 07 BB F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x00000203A06475D0, 16 bytes long.
Data: <ØW »ö > D8 57 07 BB F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x00000203A0646C70, 16 bytes long.
Data: <P »ö > 50 04 07 BB F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x00000203A0647120, 16 bytes long.
Data: <0 »ö > 30 04 07 BB F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x00000203A0646C20, 16 bytes long.
Data: <à »ö > E0 02 07 BB F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x00000203A0646A90, 16 bytes long.
Data: < »ö > 10 04 07 BB F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x00000203A0646900, 16 bytes long.
Data: <p »ö > 70 04 07 BB F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x00000203A0647760, 16 bytes long.
Data: < À »ö > 18 C0 05 BB F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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