Task 38643896
| Name | shp2_A26_A23_r0_1-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND8556_3 |
| Workunit | 31589770 |
| Created | 7 May 2026, 22:20:37 UTC |
| Sent | 7 May 2026, 22:20:39 UTC |
| Report deadline | 12 May 2026, 22:20:39 UTC |
| Received | 7 May 2026, 22:37:12 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 631341 |
| Run time | 6 min 16 sec |
| CPU time | 3 min 44 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 29,151.46 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 761.73 MB |
| Peak swap size | 14.59 GB |
| Peak disk usage | 3.84 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<message>
System operacyjny nie mo�e uruchomi� (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
00:31:03 (25764): wrapper (7.9.26016): starting
00:31:03 (25764): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A26_A23_0.pdb
QB_A26_A23_0.xml
QB_A26_A23.inpcrd
QB_A26_A23_input.yaml
QB_A26_A23.pdb
QB_A26_A23.prmtop
QB_A26_A23_sys.xml
run.bat
run.sh
00:31:05 (25764): Library/usr/bin/tar.exe exited; CPU time 0.015625
00:31:05 (25764): 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_GPUGRID\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_GPUGRID\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_GPUGRID\slots\1\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC_GPUGRID\slots\1\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC_GPUGRID\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_GPUGRID\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC_GPUGRID\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC_GPUGRID\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_GPUGRID\slots\1\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC_GPUGRID\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_GPUGRID\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
00:35:27 (25764): C:/Windows/system32/cmd.exe exited; CPU time 224.234375
00:35:27 (25764): app exit status: 0x16
00:35:27 (25764): called boinc_finish(195)
0 bytes in 0 Free Blocks.
632 bytes in 8 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: 3444623 bytes.
Dumping objects ->
{3835306} normal block at 0x000002F1A80A6380, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835295} normal block at 0x000002F1A61A5810, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835284} normal block at 0x000002F1A61A51F0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835273} normal block at 0x000002F1A61A5880, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835262} normal block at 0x000002F1A61A58F0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835231} normal block at 0x000002F1A80A7400, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835220} normal block at 0x000002F1A61CADD0, 180 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) : {3835217} normal block at 0x000002F1A619E180, 8 bytes long.
Data: < a¦ñ > 00 00 61 A6 F1 02 00 00
{3834592} normal block at 0x000002F1A61CBA00, 180 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833959} normal block at 0x000002F1A619E130, 8 bytes long.
Data: < ¦ñ > 90 BD 1C A6 F1 02 00 00
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000002F1A6190E50, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000002F1A6192690, 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 0x000002F1A61A6A80, 16 bytes long.
Data: < s ¦ñ > 18 73 1A A6 F1 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000002F1A61A6B20, 16 bytes long.
Data: <ðr ¦ñ > F0 72 1A A6 F1 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000002F1A619FF40, 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 0x000002F1A61A6120, 16 bytes long.
Data: <Èr ¦ñ > C8 72 1A A6 F1 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000002F1A61A65D0, 16 bytes long.
Data: < r ¦ñ > A0 72 1A A6 F1 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000002F1A61A64E0, 16 bytes long.
Data: <xr ¦ñ > 78 72 1A A6 F1 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000002F1A61A6A30, 16 bytes long.
Data: <Pr ¦ñ > 50 72 1A A6 F1 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000002F1A61A5500, 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 0x000002F1A61A69E0, 16 bytes long.
Data: < ¦ñ > 18 13 1A A6 F1 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000002F1A619FE20, 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 0x000002F1A61A6490, 16 bytes long.
Data: <ð ¦ñ > F0 12 1A A6 F1 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000002F1A61A6300, 16 bytes long.
Data: <È ¦ñ > C8 12 1A A6 F1 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000002F1A61A6940, 16 bytes long.
Data: <  ¦ñ > A0 12 1A A6 F1 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000002F1A61A68F0, 16 bytes long.
Data: <x ¦ñ > 78 12 1A A6 F1 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000002F1A61A68A0, 16 bytes long.
Data: <P ¦ñ > 50 12 1A A6 F1 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000002F1A61A6DA0, 16 bytes long.
Data: <( ¦ñ > 28 12 1A A6 F1 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000002F1A619FBE0, 32 bytes long.
Data: <CUDA_DEVICE=1 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 31 00 50 55
{277} normal block at 0x000002F1A61A6710, 16 bytes long.
Data: < ¦ñ > 00 12 1A A6 F1 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000002F1A61A1200, 320 bytes long.
Data: < g ¦ñ àû ¦ñ > 10 67 1A A6 F1 02 00 00 E0 FB 19 A6 F1 02 00 00
{275} normal block at 0x000002F1A61A63A0, 16 bytes long.
Data: <0r ¦ñ > 30 72 1A A6 F1 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000002F1A61A6350, 16 bytes long.
Data: < r ¦ñ > 08 72 1A A6 F1 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000002F1A619FDC0, 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 0x000002F1A61A6530, 16 bytes long.
Data: <àq ¦ñ > E0 71 1A A6 F1 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000002F1A619FA00, 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 0x000002F1A61A6080, 16 bytes long.
Data: <(q ¦ñ > 28 71 1A A6 F1 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000002F1A61A6620, 16 bytes long.
Data: < q ¦ñ > 00 71 1A A6 F1 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000002F1A61A6210, 16 bytes long.
Data: <Øp ¦ñ > D8 70 1A A6 F1 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000002F1A61A66C0, 16 bytes long.
Data: <°p ¦ñ > B0 70 1A A6 F1 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000002F1A61A6AD0, 16 bytes long.
Data: < p ¦ñ > 88 70 1A A6 F1 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000002F1A61A6440, 16 bytes long.
Data: <`p ¦ñ > 60 70 1A A6 F1 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000002F1A61A6990, 16 bytes long.
Data: <`R ¦ñ > 60 52 1A A6 F1 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000002F1A61A5260, 40 bytes long.
Data: < i ¦ñ t ¨ñ > 90 69 1A A6 F1 02 00 00 00 74 0A A8 F1 02 00 00
{261} normal block at 0x000002F1A61A6800, 16 bytes long.
Data: <@p ¦ñ > 40 70 1A A6 F1 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000002F1A61A62B0, 16 bytes long.
Data: < p ¦ñ > 18 70 1A A6 F1 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000002F1A619FA60, 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 0x000002F1A61A6850, 16 bytes long.
Data: <ðo ¦ñ > F0 6F 1A A6 F1 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000002F1A61A6FF0, 992 bytes long.
Data: <Ph ¦ñ `ú ¦ñ > 50 68 1A A6 F1 02 00 00 60 FA 19 A6 F1 02 00 00
{93} normal block at 0x000002F1A61A0480, 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 0x000002F1A619E3B0, 16 bytes long.
Data: <ÐR ¦ñ > D0 52 1A A6 F1 02 00 00 00 00 00 00 00 00 00 00
{91} normal block at 0x000002F1A61A52D0, 40 bytes long.
Data: <°ã ¦ñ ¦ñ > B0 E3 19 A6 F1 02 00 00 80 04 1A A6 F1 02 00 00
{70} normal block at 0x000002F1A619E310, 16 bytes long.
Data: < êF'÷ > 80 EA 46 27 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000002F1A619E270, 16 bytes long.
Data: <@éF'÷ > 40 E9 46 27 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000002F1A619E360, 16 bytes long.
Data: <øWC'÷ > F8 57 43 27 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000002F1A619D640, 16 bytes long.
Data: <ØWC'÷ > D8 57 43 27 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000002F1A619E450, 16 bytes long.
Data: <P C'÷ > 50 04 43 27 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000002F1A619E0E0, 16 bytes long.
Data: <0 C'÷ > 30 04 43 27 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000002F1A619DDC0, 16 bytes long.
Data: <à C'÷ > E0 02 43 27 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000002F1A619E090, 16 bytes long.
Data: < C'÷ > 10 04 43 27 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000002F1A619E2C0, 16 bytes long.
Data: <p C'÷ > 70 04 43 27 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000002F1A619D5F0, 16 bytes long.
Data: < ÀA'÷ > 18 C0 41 27 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
©2026 Universitat Pompeu Fabra