Task 38597398
| Name | p38_A22_A10_r0_4-QUICO_ATM_GAFF2_NAGL_p38-0-6-RND4433_0 |
| Workunit | 31553296 |
| Created | 8 Apr 2026, 7:48:12 UTC |
| Sent | 8 Apr 2026, 8:09:53 UTC |
| Report deadline | 13 Apr 2026, 8:09:53 UTC |
| Received | 8 Apr 2026, 17:29:12 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 535175 |
| Run time | 1 hours 3 min 53 sec |
| CPU time | 49 min 7 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 11,344.04 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 670.63 MB |
| Peak swap size | 6.78 GB |
| Peak disk usage | 4.20 GB |
Stderr output
<core_client_version>7.20.2</core_client_version>
<![CDATA[
<message>
(unknown error) - exit code 195 (0xc3)</message>
<stderr_txt>
02:11:48 (8944): wrapper (7.9.26016): starting
02:11:48 (8944): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A22_A10_0.pdb
QB_A22_A10_0.xml
QB_A22_A10.inpcrd
QB_A22_A10_input.yaml
QB_A22_A10.pdb
QB_A22_A10.prmtop
QB_A22_A10_sys.xml
run.bat
run.sh
02:11:52 (8944): Library/usr/bin/tar.exe exited; CPU time 0.000000
02:11:52 (8944): 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\2\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\2\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.
10:29:35 (13160): wrapper (7.9.26016): starting
10:29:35 (13160): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\2\tmp already exists.
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\2\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\2\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\2\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\2\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
11:27:11 (13160): C:/Windows/system32/cmd.exe exited; CPU time 2947.562500
11:27:11 (13160): app exit status: 0x16
11:27:11 (13160): 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: 7635802 bytes.
Dumping objects ->
{3850080} normal block at 0x0000022D73F589E0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3850069} normal block at 0x0000022D73F58890, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3850058} normal block at 0x0000022D73F58430, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3850047} normal block at 0x0000022D73F58040, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3850036} normal block at 0x0000022D73F57F60, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3850005} normal block at 0x0000022D73EFAC00, 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) : {3849992} normal block at 0x0000022D722C7F00, 8 bytes long.
Data: < &r- > 00 00 26 72 2D 02 00 00
{3848628} normal block at 0x0000022D722C7E60, 8 bytes long.
Data: < ¹+r- > 90 B9 2B 72 2D 02 00 00
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x0000022D722D1020, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000022D722BB630, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{288} normal block at 0x0000022D722D2A10, 16 bytes long.
Data: <(A-r- > 28 41 2D 72 2D 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000022D722D2970, 16 bytes long.
Data: < A-r- > 00 41 2D 72 2D 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000022D722CE1E0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{285} normal block at 0x0000022D722D2D30, 16 bytes long.
Data: <Ø@-r- > D8 40 2D 72 2D 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000022D722D22E0, 16 bytes long.
Data: <°@-r- > B0 40 2D 72 2D 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000022D722D2290, 16 bytes long.
Data: < @-r- > 88 40 2D 72 2D 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000022D722D1F70, 16 bytes long.
Data: <`@-r- > 60 40 2D 72 2D 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000022D722CC170, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{280} normal block at 0x0000022D722D2920, 16 bytes long.
Data: <h[+r- > 68 5B 2B 72 2D 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000022D722CD6A0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{278} normal block at 0x0000022D722D21F0, 16 bytes long.
Data: <@[+r- > 40 5B 2B 72 2D 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000022D722D2C40, 16 bytes long.
Data: < [+r- > 18 5B 2B 72 2D 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000022D722D21A0, 16 bytes long.
Data: <ðZ+r- > F0 5A 2B 72 2D 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000022D722D2CE0, 16 bytes long.
Data: <ÈZ+r- > C8 5A 2B 72 2D 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000022D722D1E30, 16 bytes long.
Data: < Z+r- > A0 5A 2B 72 2D 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000022D722D28D0, 16 bytes long.
Data: <xZ+r- > 78 5A 2B 72 2D 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000022D722CE180, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{270} normal block at 0x0000022D722D26A0, 16 bytes long.
Data: <PZ+r- > 50 5A 2B 72 2D 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000022D722B5A50, 320 bytes long.
Data: < &-r- á,r- > A0 26 2D 72 2D 02 00 00 80 E1 2C 72 2D 02 00 00
{268} normal block at 0x0000022D722D2470, 16 bytes long.
Data: <@@-r- > 40 40 2D 72 2D 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000022D722D2560, 16 bytes long.
Data: < @-r- > 18 40 2D 72 2D 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000022D722CE0C0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{265} normal block at 0x0000022D722D2240, 16 bytes long.
Data: <ð?-r- > F0 3F 2D 72 2D 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000022D722CD8E0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{263} normal block at 0x0000022D722D24C0, 16 bytes long.
Data: <8?-r- > 38 3F 2D 72 2D 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000022D722D2010, 16 bytes long.
Data: < ?-r- > 10 3F 2D 72 2D 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000022D722D2790, 16 bytes long.
Data: <è>-r- > E8 3E 2D 72 2D 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x0000022D722D2380, 16 bytes long.
Data: <À>-r- > C0 3E 2D 72 2D 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x0000022D722D29C0, 16 bytes long.
Data: < >-r- > 98 3E 2D 72 2D 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x0000022D722D2600, 16 bytes long.
Data: <p>-r- > 70 3E 2D 72 2D 02 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x0000022D722D26F0, 16 bytes long.
Data: <0Ã,r- > 30 C3 2C 72 2D 02 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x0000022D722CC330, 40 bytes long.
Data: <ð&-r- ¬ïs- > F0 26 2D 72 2D 02 00 00 00 AC EF 73 2D 02 00 00
{254} normal block at 0x0000022D722D1FC0, 16 bytes long.
Data: <P>-r- > 50 3E 2D 72 2D 02 00 00 00 00 00 00 00 00 00 00
{253} normal block at 0x0000022D722D2150, 16 bytes long.
Data: <(>-r- > 28 3E 2D 72 2D 02 00 00 00 00 00 00 00 00 00 00
{252} normal block at 0x0000022D722CE000, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{251} normal block at 0x0000022D722D27E0, 16 bytes long.
Data: < >-r- > 00 3E 2D 72 2D 02 00 00 00 00 00 00 00 00 00 00
{250} normal block at 0x0000022D722D3E00, 992 bytes long.
Data: <à'-r- à,r- > E0 27 2D 72 2D 02 00 00 00 E0 2C 72 2D 02 00 00
{86} normal block at 0x0000022D722CDB20, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{85} normal block at 0x0000022D722C70F0, 16 bytes long.
Data: < À,r- > 90 C0 2C 72 2D 02 00 00 00 00 00 00 00 00 00 00
{84} normal block at 0x0000022D722CC090, 40 bytes long.
Data: <ðp,r- Û,r- > F0 70 2C 72 2D 02 00 00 20 DB 2C 72 2D 02 00 00
{63} normal block at 0x0000022D722C75A0, 16 bytes long.
Data: < ê ö > 80 EA 90 1B F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000022D722C8040, 16 bytes long.
Data: <@é ö > 40 E9 90 1B F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x0000022D722C79B0, 16 bytes long.
Data: <øW ö > F8 57 8D 1B F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x0000022D722C7D20, 16 bytes long.
Data: <ØW ö > D8 57 8D 1B F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x0000022D722C74B0, 16 bytes long.
Data: <P ö > 50 04 8D 1B F6 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x0000022D722C7CD0, 16 bytes long.
Data: <0 ö > 30 04 8D 1B F6 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x0000022D722C78C0, 16 bytes long.
Data: <à ö > E0 02 8D 1B F6 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x0000022D722C71E0, 16 bytes long.
Data: < ö > 10 04 8D 1B F6 7F 00 00 00 00 00 00 00 00 00 00
{55} normal block at 0x0000022D722C7DC0, 16 bytes long.
Data: <p ö > 70 04 8D 1B F6 7F 00 00 00 00 00 00 00 00 00 00
{54} normal block at 0x0000022D722C7550, 16 bytes long.
Data: < À‹ ö > 18 C0 8B 1B F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
©2026 Universitat Pompeu Fabra