Task 38613369
| Name | hif2a_A14_A05_r0_3-QUICO_ATM_GAFF2_NAGL_hif2a-3-6-RND9004_0 |
| Workunit | 31565863 |
| Created | 16 Apr 2026, 19:14:11 UTC |
| Sent | 16 Apr 2026, 19:14:18 UTC |
| Report deadline | 21 Apr 2026, 19:14:18 UTC |
| Received | 16 Apr 2026, 21:11:45 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 603186 |
| Run time | 1 hours 57 min 27 sec |
| CPU time | 1 hours 58 min 27 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 24,125.55 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 483.13 MB |
| Peak swap size | 9.52 GB |
| Peak disk usage | 3.78 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>
21:15:13 (15008): wrapper (7.9.26016): starting
21:15:13 (15008): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A14_A05_0.pdb
QB_A14_A05_0.xml
QB_A14_A05.inpcrd
QB_A14_A05_input.yaml
QB_A14_A05.pdb
QB_A14_A05.prmtop
QB_A14_A05_sys.xml
run.bat
run.sh
21:15:14 (15008): Library/usr/bin/tar.exe exited; CPU time 0.000000
21:15:14 (15008): 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\5\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\5\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\5\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\5\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\5\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\5\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\5\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\5\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\5\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\5\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\5\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
23:10:32 (15008): C:/Windows/system32/cmd.exe exited; CPU time 7107.531250
23:10:32 (15008): app exit status: 0x16
23:10:32 (15008): 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: 100603933 bytes.
Dumping objects ->
{3835246} normal block at 0x0000021214266E60, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835235} normal block at 0x0000021214266DF0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835224} normal block at 0x0000021214266C30, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835213} normal block at 0x0000021214266D80, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835202} normal block at 0x0000021214266BC0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835171} normal block at 0x0000021215EF5DC0, 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) : {3835158} normal block at 0x000002121425ECD0, 8 bytes long.
Data: < } > 00 00 7D 14 12 02 00 00
{3833963} normal block at 0x000002121425EA00, 8 bytes long.
Data: < Ö$ > 90 D6 24 14 12 02 00 00
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x0000021214250D00, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x00000212142523E0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{297} normal block at 0x0000021214266490, 16 bytes long.
Data: <èt& > E8 74 26 14 12 02 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x0000021214265C20, 16 bytes long.
Data: <Àt& > C0 74 26 14 12 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x0000021214261DB0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{294} normal block at 0x00000212142668A0, 16 bytes long.
Data: < t& > 98 74 26 14 12 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000021214266850, 16 bytes long.
Data: <pt& > 70 74 26 14 12 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x0000021214266760, 16 bytes long.
Data: <Ht& > 48 74 26 14 12 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000021214265EF0, 16 bytes long.
Data: < t& > 20 74 26 14 12 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000021214267020, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{289} normal block at 0x0000021214265B30, 16 bytes long.
Data: <èñ$ > E8 F1 24 14 12 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x00000212142622F0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{287} normal block at 0x0000021214266710, 16 bytes long.
Data: <Àñ$ > C0 F1 24 14 12 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x00000212142663A0, 16 bytes long.
Data: < ñ$ > 98 F1 24 14 12 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x00000212142668F0, 16 bytes long.
Data: <pñ$ > 70 F1 24 14 12 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000021214265DB0, 16 bytes long.
Data: <Hñ$ > 48 F1 24 14 12 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000021214265EA0, 16 bytes long.
Data: < ñ$ > 20 F1 24 14 12 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000021214266440, 16 bytes long.
Data: <øð$ > F8 F0 24 14 12 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000021214262290, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{279} normal block at 0x0000021214265AE0, 16 bytes long.
Data: <Ðð$ > D0 F0 24 14 12 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000002121424F0D0, 320 bytes long.
Data: <àZ& "& > E0 5A 26 14 12 02 00 00 90 22 26 14 12 02 00 00
{277} normal block at 0x00000212142662B0, 16 bytes long.
Data: < t& > 00 74 26 14 12 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000021214265BD0, 16 bytes long.
Data: <Øs& > D8 73 26 14 12 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000021214262230, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{274} normal block at 0x0000021214265CC0, 16 bytes long.
Data: <°s& > B0 73 26 14 12 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000021214261D50, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{272} normal block at 0x0000021214266940, 16 bytes long.
Data: <ør& > F8 72 26 14 12 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x00000212142665D0, 16 bytes long.
Data: <Ðr& > D0 72 26 14 12 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000021214266080, 16 bytes long.
Data: <¨r& > A8 72 26 14 12 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000021214266800, 16 bytes long.
Data: < r& > 80 72 26 14 12 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000021214265A40, 16 bytes long.
Data: <Xr& > 58 72 26 14 12 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000021214266210, 16 bytes long.
Data: <0r& > 30 72 26 14 12 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x00000212142660D0, 16 bytes long.
Data: < j& > 00 6A 26 14 12 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000021214266A00, 40 bytes long.
Data: <Ð`& À]ï > D0 60 26 14 12 02 00 00 C0 5D EF 15 12 02 00 00
{263} normal block at 0x00000212142666C0, 16 bytes long.
Data: < r& > 10 72 26 14 12 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000021214266350, 16 bytes long.
Data: <èq& > E8 71 26 14 12 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000021214261750, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{260} normal block at 0x0000021214266170, 16 bytes long.
Data: <Àq& > C0 71 26 14 12 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x00000212142671C0, 992 bytes long.
Data: <pa& P & > 70 61 26 14 12 02 00 00 50 17 26 14 12 02 00 00
{95} normal block at 0x0000021214262350, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{94} normal block at 0x000002121425E550, 16 bytes long.
Data: < Æ$ > 00 C6 24 14 12 02 00 00 00 00 00 00 00 00 00 00
{93} normal block at 0x000002121424C600, 40 bytes long.
Data: <På% P#& > 50 E5 25 14 12 02 00 00 50 23 26 14 12 02 00 00
{72} normal block at 0x000002121425E640, 16 bytes long.
Data: < ê  ÷ > 80 EA 1D A0 F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000002121425DF60, 16 bytes long.
Data: <@é  ÷ > 40 E9 1D A0 F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000002121425EC30, 16 bytes long.
Data: <øW  ÷ > F8 57 1A A0 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000002121425E960, 16 bytes long.
Data: <ØW  ÷ > D8 57 1A A0 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000002121425DE70, 16 bytes long.
Data: <P  ÷ > 50 04 1A A0 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000002121425E5A0, 16 bytes long.
Data: <0  ÷ > 30 04 1A A0 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000002121425E910, 16 bytes long.
Data: <à  ÷ > E0 02 1A A0 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000002121425E460, 16 bytes long.
Data: <  ÷ > 10 04 1A A0 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000002121425E8C0, 16 bytes long.
Data: <p  ÷ > 70 04 1A A0 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000002121425E870, 16 bytes long.
Data: < À  ÷ > 18 C0 18 A0 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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