Task 38609559
| Name | MCL1_A26_A40_r0_4-QUICO_ATM_OpenFF_MCL1-2-6-RND3800_0 |
| Workunit | 31562592 |
| Created | 15 Apr 2026, 0:43:29 UTC |
| Sent | 15 Apr 2026, 0:43:38 UTC |
| Report deadline | 20 Apr 2026, 0:43:38 UTC |
| Received | 15 Apr 2026, 11:14:53 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 603954 |
| Run time | 1 hours 14 min 14 sec |
| CPU time | 1 hours 6 min 55 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 33,169.07 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 469.42 MB |
| Peak swap size | 12.62 GB |
| Peak disk usage | 2.89 GB |
Stderr output
<core_client_version>7.24.5</core_client_version>
<![CDATA[
<message>
The operating system cannot run %1.
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
03:00:01 (10996): wrapper (7.9.26016): starting
03:00:01 (10996): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A26_A40_0.pdb
QB_A26_A40_0.xml
QB_A26_A40.inpcrd
QB_A26_A40_input.yaml
QB_A26_A40.pdb
QB_A26_A40.prmtop
QB_A26_A40_sys.xml
run.bat
run.sh
03:00:02 (10996): Library/usr/bin/tar.exe exited; CPU time 0.000000
03:00:02 (10996): 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
04:13:30 (10996): C:/Windows/system32/cmd.exe exited; CPU time 4015.031250
04:13:30 (10996): app exit status: 0x16
04:13:30 (10996): 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: 61518959 bytes.
Dumping objects ->
{3835273} normal block at 0x000001E3DC8C2EC0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835262} normal block at 0x000001E3DC8C3400, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835251} normal block at 0x000001E3DC8C3710, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835240} normal block at 0x000001E3DC8C31D0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835229} normal block at 0x000001E3DC8C37F0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835198} normal block at 0x000001E3DC93B0E0, 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) : {3835185} normal block at 0x000001E3DAC2AD20, 8 bytes long.
Data: < ÀÚã > 00 00 C0 DA E3 01 00 00
{3833951} normal block at 0x000001E3DAC2ABE0, 8 bytes long.
Data: < ¾ÁÚã > 80 BE C1 DA E3 01 00 00
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x000001E3DAC1EC60, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001E3DAC1BB10, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{291} normal block at 0x000001E3DAC32C00, 16 bytes long.
Data: <ø7ÃÚã > F8 37 C3 DA E3 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001E3DAC32750, 16 bytes long.
Data: <Ð7ÃÚã > D0 37 C3 DA E3 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001E3DAC2DE70, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{288} normal block at 0x000001E3DAC325C0, 16 bytes long.
Data: <¨7ÃÚã > A8 37 C3 DA E3 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001E3DAC322F0, 16 bytes long.
Data: < 7ÃÚã > 80 37 C3 DA E3 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001E3DAC32A20, 16 bytes long.
Data: <X7ÃÚã > 58 37 C3 DA E3 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001E3DAC32D90, 16 bytes long.
Data: <07ÃÚã > 30 37 C3 DA E3 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001E3DAC2C7E0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{283} normal block at 0x000001E3DAC32E30, 16 bytes long.
Data: <(®ÁÚã > 28 AE C1 DA E3 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001E3DAC2E650, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{281} normal block at 0x000001E3DAC32840, 16 bytes long.
Data: < ®ÁÚã > 00 AE C1 DA E3 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001E3DAC32390, 16 bytes long.
Data: <Ø­ÁÚã > D8 AD C1 DA E3 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001E3DAC32520, 16 bytes long.
Data: <°­ÁÚã > B0 AD C1 DA E3 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001E3DAC32BB0, 16 bytes long.
Data: < ­ÁÚã > 88 AD C1 DA E3 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001E3DAC32C50, 16 bytes long.
Data: <`­ÁÚã > 60 AD C1 DA E3 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001E3DAC327A0, 16 bytes long.
Data: <8­ÁÚã > 38 AD C1 DA E3 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001E3DAC2DDB0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{273} normal block at 0x000001E3DAC32B60, 16 bytes long.
Data: < ­ÁÚã > 10 AD C1 DA E3 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001E3DAC1AD10, 320 bytes long.
Data: <`+ÃÚã °ÝÂÚã > 60 2B C3 DA E3 01 00 00 B0 DD C2 DA E3 01 00 00
{271} normal block at 0x000001E3DAC32480, 16 bytes long.
Data: < 7ÃÚã > 10 37 C3 DA E3 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001E3DAC32700, 16 bytes long.
Data: <è6ÃÚã > E8 36 C3 DA E3 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001E3DAC2DF30, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{268} normal block at 0x000001E3DAC32D40, 16 bytes long.
Data: <À6ÃÚã > C0 36 C3 DA E3 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001E3DAC2DED0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{266} normal block at 0x000001E3DAC32570, 16 bytes long.
Data: < 6ÃÚã > 08 36 C3 DA E3 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001E3DAC32B10, 16 bytes long.
Data: <à5ÃÚã > E0 35 C3 DA E3 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001E3DAC32DE0, 16 bytes long.
Data: <¸5ÃÚã > B8 35 C3 DA E3 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001E3DAC326B0, 16 bytes long.
Data: < 5ÃÚã > 90 35 C3 DA E3 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001E3DAC329D0, 16 bytes long.
Data: <h5ÃÚã > 68 35 C3 DA E3 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001E3DAC32110, 16 bytes long.
Data: <@5ÃÚã > 40 35 C3 DA E3 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001E3DAC324D0, 16 bytes long.
Data: <ÐÄÂÚã > D0 C4 C2 DA E3 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001E3DAC2C4D0, 40 bytes long.
Data: <Ð$ÃÚã à°“Üã > D0 24 C3 DA E3 01 00 00 E0 B0 93 DC E3 01 00 00
{257} normal block at 0x000001E3DAC32250, 16 bytes long.
Data: < 5ÃÚã > 20 35 C3 DA E3 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000001E3DAC32200, 16 bytes long.
Data: <ø4ÃÚã > F8 34 C3 DA E3 01 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x000001E3DAC2DC30, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{254} normal block at 0x000001E3DAC32890, 16 bytes long.
Data: <Ð4ÃÚã > D0 34 C3 DA E3 01 00 00 00 00 00 00 00 00 00 00
{253} normal block at 0x000001E3DAC334D0, 992 bytes long.
Data: < (ÃÚã 0ÜÂÚã > 90 28 C3 DA E3 01 00 00 30 DC C2 DA E3 01 00 00
{89} normal block at 0x000001E3DAC2E590, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{88} normal block at 0x000001E3DAC2B0E0, 16 bytes long.
Data: <ÀÈÂÚã > C0 C8 C2 DA E3 01 00 00 00 00 00 00 00 00 00 00
{87} normal block at 0x000001E3DAC2C8C0, 40 bytes long.
Data: <à°ÂÚã åÂÚã > E0 B0 C2 DA E3 01 00 00 90 E5 C2 DA E3 01 00 00
{66} normal block at 0x000001E3DAC2A780, 16 bytes long.
Data: < ê (÷ > 80 EA 17 28 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001E3DAC2A6E0, 16 bytes long.
Data: <@é (÷ > 40 E9 17 28 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001E3DAC2AD70, 16 bytes long.
Data: <øW (÷ > F8 57 14 28 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001E3DAC2A5A0, 16 bytes long.
Data: <ØW (÷ > D8 57 14 28 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001E3DAC2A410, 16 bytes long.
Data: <P (÷ > 50 04 14 28 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001E3DAC2AB90, 16 bytes long.
Data: <0 (÷ > 30 04 14 28 F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001E3DAC2AF50, 16 bytes long.
Data: <à (÷ > E0 02 14 28 F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000001E3DAC2AB40, 16 bytes long.
Data: < (÷ > 10 04 14 28 F7 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x000001E3DAC2AC80, 16 bytes long.
Data: <p (÷ > 70 04 14 28 F7 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x000001E3DAC2AA50, 16 bytes long.
Data: < À (÷ > 18 C0 12 28 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
©2026 Universitat Pompeu Fabra