Task 38642980
| Name | shp2_A03_A13_r0_3-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND3102_0 |
| Workunit | 31589601 |
| Created | 7 May 2026, 10:33:31 UTC |
| Sent | 7 May 2026, 10:33:40 UTC |
| Report deadline | 12 May 2026, 10:33:40 UTC |
| Received | 7 May 2026, 23:03:55 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 639613 |
| Run time | 12 hours 28 min 40 sec |
| CPU time | 3 hours 39 min 39 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 15,391.72 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 960.27 MB |
| Peak swap size | 7.35 GB |
| Peak disk usage | 3.10 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>
12:36:33 (28988): wrapper (7.9.26016): starting
12:36:33 (28988): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A03_A13_0.pdb
QB_A03_A13_0.xml
QB_A03_A13.inpcrd
QB_A03_A13_input.yaml
QB_A03_A13.pdb
QB_A03_A13.prmtop
QB_A03_A13_sys.xml
run.bat
run.sh
12:40:00 (28988): Library/usr/bin/tar.exe exited; CPU time 0.421875
12:40:09 (28988): 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\9\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\9\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\9\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\9\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\9\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\9\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\9\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\9\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\9\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\9\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\9\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
01:02:26 (28988): C:/Windows/system32/cmd.exe exited; CPU time 13179.234375
01:02:26 (28988): app exit status: 0x16
01:02:26 (28988): called boinc_finish(195)
0 bytes in 0 Free Blocks.
460 bytes in 8 Normal Blocks.
2288 bytes in 2 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 430644105 bytes.
Dumping objects ->
{3835474} normal block at 0x0000026491DA5080, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835463} normal block at 0x0000026491DA5400, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835452} normal block at 0x0000026491DA5390, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835441} normal block at 0x0000026491DA5160, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835430} normal block at 0x0000026491DA51D0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835399} normal block at 0x00000264939DC690, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835388} normal block at 0x00000264939EF530, 102 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
..\api\boinc_api.cpp(309) : {3835384} normal block at 0x0000026491D9B5F0, 8 bytes long.
Data: < $’d > 00 00 24 92 64 02 00 00
{3834662} normal block at 0x00000264939EF950, 102 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833967} normal block at 0x0000026491D9A6F0, 8 bytes long.
Data: <@뎓d > 40 EB 8E 93 64 02 00 00
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x0000026491DA2160, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{300} normal block at 0x0000026491D96CF0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{299} normal block at 0x0000026491DA5CC0, 16 bytes long.
Data: < oÚ‘d > 08 6F DA 91 64 02 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x0000026491DA6030, 16 bytes long.
Data: <ànÚ‘d > E0 6E DA 91 64 02 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x0000026491D9E770, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{296} normal block at 0x0000026491DA6120, 16 bytes long.
Data: <¸nÚ‘d > B8 6E DA 91 64 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x0000026491DA6530, 16 bytes long.
Data: < nÚ‘d > 90 6E DA 91 64 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x0000026491DA63A0, 16 bytes long.
Data: <hnÚ‘d > 68 6E DA 91 64 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000026491DA5FE0, 16 bytes long.
Data: <@nÚ‘d > 40 6E DA 91 64 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x0000026491DA5550, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{291} normal block at 0x0000026491DA6170, 16 bytes long.
Data: < Ú‘d > 98 01 DA 91 64 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000026491D9F0D0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{289} normal block at 0x0000026491DA5F40, 16 bytes long.
Data: <p Ú‘d > 70 01 DA 91 64 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000026491DA5F90, 16 bytes long.
Data: <H Ú‘d > 48 01 DA 91 64 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000026491DA6350, 16 bytes long.
Data: < Ú‘d > 20 01 DA 91 64 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000026491DA5E50, 16 bytes long.
Data: <ø Ú‘d > F8 00 DA 91 64 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000026491DA5EF0, 16 bytes long.
Data: <Ð Ú‘d > D0 00 DA 91 64 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000026491DA6A80, 16 bytes long.
Data: <¨ Ú‘d > A8 00 DA 91 64 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000026491D9F490, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{281} normal block at 0x0000026491DA62B0, 16 bytes long.
Data: < Ú‘d > 80 00 DA 91 64 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000026491DA0080, 320 bytes long.
Data: <°bÚ‘d ôÙ‘d > B0 62 DA 91 64 02 00 00 90 F4 D9 91 64 02 00 00
{279} normal block at 0x0000026491DA61C0, 16 bytes long.
Data: < nÚ‘d > 20 6E DA 91 64 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000026491DA60D0, 16 bytes long.
Data: <ømÚ‘d > F8 6D DA 91 64 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000026491D9E710, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{276} normal block at 0x0000026491DA67B0, 16 bytes long.
Data: <ÐmÚ‘d > D0 6D DA 91 64 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000026491D9F4F0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{274} normal block at 0x0000026491DA6670, 16 bytes long.
Data: < mÚ‘d > 18 6D DA 91 64 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000026491DA5E00, 16 bytes long.
Data: <ðlÚ‘d > F0 6C DA 91 64 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000026491DA6300, 16 bytes long.
Data: <ÈlÚ‘d > C8 6C DA 91 64 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000026491DA6A30, 16 bytes long.
Data: < lÚ‘d > A0 6C DA 91 64 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000026491DA6440, 16 bytes long.
Data: <xlÚ‘d > 78 6C DA 91 64 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000026491DA63F0, 16 bytes long.
Data: <PlÚ‘d > 50 6C DA 91 64 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000026491DA5D60, 16 bytes long.
Data: < WÚ‘d > 10 57 DA 91 64 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000026491DA5710, 40 bytes long.
Data: <`]Ú‘d Æ “d > 60 5D DA 91 64 02 00 00 90 C6 9D 93 64 02 00 00
{265} normal block at 0x0000026491DA6080, 16 bytes long.
Data: <0lÚ‘d > 30 6C DA 91 64 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000026491DA6260, 16 bytes long.
Data: < lÚ‘d > 08 6C DA 91 64 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000026491D9ECB0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{262} normal block at 0x0000026491DA5C70, 16 bytes long.
Data: <àkÚ‘d > E0 6B DA 91 64 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000026491DA6BE0, 992 bytes long.
Data: <p\Ú‘d °ìÙ‘d > 70 5C DA 91 64 02 00 00 B0 EC D9 91 64 02 00 00
{97} normal block at 0x0000026491D9F3D0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{96} normal block at 0x0000026491D9AB00, 16 bytes long.
Data: < ÊØ‘d > 80 CA D8 91 64 02 00 00 00 00 00 00 00 00 00 00
{95} normal block at 0x0000026491D8CA80, 40 bytes long.
Data: < «Ù‘d ÐóÙ‘d > 00 AB D9 91 64 02 00 00 D0 F3 D9 91 64 02 00 00
{74} normal block at 0x0000026491D9A7E0, 16 bytes long.
Data: < êEÛ÷ > 80 EA 45 DB F7 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x0000026491D9B460, 16 bytes long.
Data: <@éEÛ÷ > 40 E9 45 DB F7 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x0000026491D9AE20, 16 bytes long.
Data: <øWBÛ÷ > F8 57 42 DB F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x0000026491D9A790, 16 bytes long.
Data: <ØWBÛ÷ > D8 57 42 DB F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x0000026491D9AFB0, 16 bytes long.
Data: <P BÛ÷ > 50 04 42 DB F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x0000026491D9AF60, 16 bytes long.
Data: <0 BÛ÷ > 30 04 42 DB F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000026491D9B550, 16 bytes long.
Data: <à BÛ÷ > E0 02 42 DB F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000026491D9AA60, 16 bytes long.
Data: < BÛ÷ > 10 04 42 DB F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000026491D9B0A0, 16 bytes long.
Data: <p BÛ÷ > 70 04 42 DB F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000026491D9AF10, 16 bytes long.
Data: < À@Û÷ > 18 C0 40 DB F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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