Task 38634418
| Name | cdk8_A19_A09_r0_1-QUICO_ATM_OpenFF23_NAGL_cdk8-2-6-RND2484_0 |
| Workunit | 31582987 |
| Created | 28 Apr 2026, 1:56:16 UTC |
| Sent | 28 Apr 2026, 1:56:24 UTC |
| Report deadline | 3 May 2026, 1:56:24 UTC |
| Received | 30 Apr 2026, 10:37:51 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 400693 |
| Run time | 7 hours 32 min 12 sec |
| CPU time | 7 hours 18 min 51 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 4,172.22 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 887.08 MB |
| Peak swap size | 4.02 GB |
| Peak disk usage | 3.21 GB |
Stderr output
<core_client_version>8.0.2</core_client_version>
<![CDATA[
<message>
(unknown error) (87) - exit code 195 (0xc3)</message>
<stderr_txt>
05:08:50 (11048): wrapper (7.9.26016): starting
05:08:50 (11048): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A19_A09_0.pdb
QB_A19_A09_0.xml
QB_A19_A09.inpcrd
QB_A19_A09_input.yaml
QB_A19_A09.pdb
QB_A19_A09.prmtop
QB_A19_A09_sys.xml
run.bat
run.sh
05:08:55 (11048): Library/usr/bin/tar.exe exited; CPU time 0.000000
05:08:55 (11048): 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\0\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\0\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\0\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\0\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\0\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\0\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
12:37:25 (11048): C:/Windows/system32/cmd.exe exited; CPU time 26331.125000
12:37:25 (11048): app exit status: 0x16
12:37:25 (11048): called boinc_finish(195)
0 bytes in 0 Free Blocks.
546 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: 308613989 bytes.
Dumping objects ->
{3835132} normal block at 0x0000021B69B61130, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835121} normal block at 0x0000021B69B61440, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835110} normal block at 0x0000021B69B60F00, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835099} normal block at 0x0000021B69B61670, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835088} normal block at 0x0000021B69B60FE0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835057} normal block at 0x0000021B69C54F90, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835046} normal block at 0x0000021B6815D680, 145 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) : {3835043} normal block at 0x0000021B68107080, 8 bytes long.
Data: < ¢i > 00 00 A2 69 1B 02 00 00
{3834495} normal block at 0x0000021B6815DD00, 145 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833955} normal block at 0x0000021B681071C0, 8 bytes long.
Data: <°#Ëi > B0 23 CB 69 1B 02 00 00
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x0000021B681118C0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x0000021B680F60D0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{293} normal block at 0x0000021B68112E00, 16 bytes long.
Data: <ø> h > F8 3E 11 68 1B 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x0000021B681131C0, 16 bytes long.
Data: <Ð> h > D0 3E 11 68 1B 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000021B6810BB80, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{290} normal block at 0x0000021B68112EF0, 16 bytes long.
Data: <¨> h > A8 3E 11 68 1B 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000021B68113120, 16 bytes long.
Data: < > h > 80 3E 11 68 1B 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000021B68113080, 16 bytes long.
Data: <X> h > 58 3E 11 68 1B 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000021B68112AE0, 16 bytes long.
Data: <0> h > 30 3E 11 68 1B 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000021B6810D820, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{285} normal block at 0x0000021B68112A90, 16 bytes long.
Data: <h` h > 68 60 0F 68 1B 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000021B6810B940, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{283} normal block at 0x0000021B68112A40, 16 bytes long.
Data: <@` h > 40 60 0F 68 1B 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000021B68113350, 16 bytes long.
Data: < ` h > 18 60 0F 68 1B 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000021B68113210, 16 bytes long.
Data: <ð_ h > F0 5F 0F 68 1B 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000021B68112DB0, 16 bytes long.
Data: <È_ h > C8 5F 0F 68 1B 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000021B68112CC0, 16 bytes long.
Data: < _ h > A0 5F 0F 68 1B 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000021B68112C20, 16 bytes long.
Data: <x_ h > 78 5F 0F 68 1B 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000021B6810BDC0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{275} normal block at 0x0000021B68112950, 16 bytes long.
Data: <P_ h > 50 5F 0F 68 1B 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000021B680F5F50, 320 bytes long.
Data: <P) h À½ h > 50 29 11 68 1B 02 00 00 C0 BD 10 68 1B 02 00 00
{273} normal block at 0x0000021B68113170, 16 bytes long.
Data: < > h > 10 3E 11 68 1B 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000021B68112860, 16 bytes long.
Data: <è= h > E8 3D 11 68 1B 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000021B6810B8E0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{270} normal block at 0x0000021B68112D60, 16 bytes long.
Data: <À= h > C0 3D 11 68 1B 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000021B6810BD60, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{268} normal block at 0x0000021B681136C0, 16 bytes long.
Data: < = h > 08 3D 11 68 1B 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000021B68112900, 16 bytes long.
Data: <à< h > E0 3C 11 68 1B 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000021B68113670, 16 bytes long.
Data: <¸< h > B8 3C 11 68 1B 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000021B68113620, 16 bytes long.
Data: < < h > 90 3C 11 68 1B 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000021B68113580, 16 bytes long.
Data: <h< h > 68 3C 11 68 1B 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000021B68112E50, 16 bytes long.
Data: <@< h > 40 3C 11 68 1B 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000021B68113030, 16 bytes long.
Data: <PÚ h > 50 DA 10 68 1B 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x0000021B6810DA50, 40 bytes long.
Data: <00 h OÅi > 30 30 11 68 1B 02 00 00 90 4F C5 69 1B 02 00 00
{259} normal block at 0x0000021B681128B0, 16 bytes long.
Data: < < h > 20 3C 11 68 1B 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x0000021B68113300, 16 bytes long.
Data: <ø; h > F8 3B 11 68 1B 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x0000021B6810C1E0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{256} normal block at 0x0000021B681129F0, 16 bytes long.
Data: <Ð; h > D0 3B 11 68 1B 02 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x0000021B68113BD0, 992 bytes long.
Data: <ð) h àÁ h > F0 29 11 68 1B 02 00 00 E0 C1 10 68 1B 02 00 00
{91} normal block at 0x0000021B6810BD00, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{90} normal block at 0x0000021B681077B0, 16 bytes long.
Data: <`Ö h > 60 D6 10 68 1B 02 00 00 00 00 00 00 00 00 00 00
{89} normal block at 0x0000021B6810D660, 40 bytes long.
Data: <°w h ½ h > B0 77 10 68 1B 02 00 00 00 BD 10 68 1B 02 00 00
{68} normal block at 0x0000021B68106C20, 16 bytes long.
Data: < êÞÕö > 80 EA DE D5 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000021B68106950, 16 bytes long.
Data: <@éÞÕö > 40 E9 DE D5 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000021B68107030, 16 bytes long.
Data: <øWÛÕö > F8 57 DB D5 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000021B68106BD0, 16 bytes long.
Data: <ØWÛÕö > D8 57 DB D5 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000021B68106D60, 16 bytes long.
Data: <P ÛÕö > 50 04 DB D5 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000021B68107580, 16 bytes long.
Data: <0 ÛÕö > 30 04 DB D5 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000021B68107850, 16 bytes long.
Data: <à ÛÕö > E0 02 DB D5 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x0000021B68107210, 16 bytes long.
Data: < ÛÕö > 10 04 DB D5 F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x0000021B68106B80, 16 bytes long.
Data: <p ÛÕö > 70 04 DB D5 F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x0000021B68106A90, 16 bytes long.
Data: < ÀÙÕö > 18 C0 D9 D5 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
©2026 Universitat Pompeu Fabra