Task 38639703
| Name | tnks2_A02_A26_r0_4-QUICO_ATM_OpenFF23_NAGL_tnks2-0-6-RND2513_4 |
| Workunit | 31585199 |
| Created | 30 Apr 2026, 23:58:56 UTC |
| Sent | 30 Apr 2026, 23:59:11 UTC |
| Report deadline | 5 May 2026, 23:59:11 UTC |
| Received | 2 May 2026, 1:54:41 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 563109 |
| Run time | 4 min 2 sec |
| CPU time | 47 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 5,157.27 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 478.45 MB |
| Peak swap size | 1.95 GB |
| Peak disk usage | 3.06 GB |
Stderr output
<core_client_version>8.2.4</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
19:51:56 (2308): wrapper (7.9.26016): starting
19:51:57 (2308): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A02_A26_0.pdb
QB_A02_A26_0.xml
QB_A02_A26.inpcrd
QB_A02_A26_input.yaml
QB_A02_A26.pdb
QB_A02_A26.prmtop
QB_A02_A26_sys.xml
run.bat
run.sh
19:52:00 (2308): Library/usr/bin/tar.exe exited; CPU time 0.000000
19:52:00 (2308): 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\4\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\4\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\4\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\4\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\4\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\4\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\4\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\4\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\4\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\4\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\4\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
19:53:14 (2308): C:/Windows/system32/cmd.exe exited; CPU time 47.859375
19:53:14 (2308): app exit status: 0x16
19:53:14 (2308): called boinc_finish(195)
0 bytes in 0 Free Blocks.
726 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: 629935 bytes.
Dumping objects ->
{3835252} normal block at 0x00000230CA346C00, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835241} normal block at 0x00000230CA346960, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835230} normal block at 0x00000230CA346B90, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835219} normal block at 0x00000230CA3461F0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835208} normal block at 0x00000230CA346B20, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835177} normal block at 0x00000230CA25BDC0, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835166} normal block at 0x00000230C8712390, 235 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) : {3835162} normal block at 0x00000230C8706FB0, 8 bytes long.
Data: < lÈ0 > 00 00 6C C8 30 02 00 00
{3834555} normal block at 0x00000230C8712000, 235 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833945} normal block at 0x00000230C87065B0, 8 bytes long.
Data: < "xÈ0 > 10 22 78 C8 30 02 00 00
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x00000230C870FE40, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x00000230C86FA980, 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 0x00000230C87116F0, 16 bytes long.
Data: <86qÈ0 > 38 36 71 C8 30 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x00000230C8711880, 16 bytes long.
Data: < 6qÈ0 > 10 36 71 C8 30 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x00000230C870C730, 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 0x00000230C8711010, 16 bytes long.
Data: <è5qÈ0 > E8 35 71 C8 30 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x00000230C8711470, 16 bytes long.
Data: <À5qÈ0 > C0 35 71 C8 30 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x00000230C8711330, 16 bytes long.
Data: < 5qÈ0 > 98 35 71 C8 30 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x00000230C87119C0, 16 bytes long.
Data: <p5qÈ0 > 70 35 71 C8 30 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x00000230C870B700, 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 0x00000230C8711650, 16 bytes long.
Data: <8ÂpÈ0 > 38 C2 70 C8 30 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x00000230C870D0F0, 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 0x00000230C8711100, 16 bytes long.
Data: < ÂpÈ0 > 10 C2 70 C8 30 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x00000230C8711BF0, 16 bytes long.
Data: <èÁpÈ0 > E8 C1 70 C8 30 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x00000230C8711290, 16 bytes long.
Data: <ÀÁpÈ0 > C0 C1 70 C8 30 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x00000230C8711CE0, 16 bytes long.
Data: < ÁpÈ0 > 98 C1 70 C8 30 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x00000230C87115B0, 16 bytes long.
Data: <pÁpÈ0 > 70 C1 70 C8 30 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x00000230C87116A0, 16 bytes long.
Data: <HÁpÈ0 > 48 C1 70 C8 30 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x00000230C870C490, 32 bytes long.
Data: <CUDA_DEVICE=1 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 31 00 50 55
{270} normal block at 0x00000230C8711790, 16 bytes long.
Data: < ÁpÈ0 > 20 C1 70 C8 30 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x00000230C870C120, 320 bytes long.
Data: < qÈ0 ÄpÈ0 > 90 17 71 C8 30 02 00 00 90 C4 70 C8 30 02 00 00
{268} normal block at 0x00000230C8711920, 16 bytes long.
Data: <P5qÈ0 > 50 35 71 C8 30 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x00000230C8711B00, 16 bytes long.
Data: <(5qÈ0 > 28 35 71 C8 30 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x00000230C870C430, 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 0x00000230C8710ED0, 16 bytes long.
Data: < 5qÈ0 > 00 35 71 C8 30 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x00000230C870CA30, 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 0x00000230C8711240, 16 bytes long.
Data: <H4qÈ0 > 48 34 71 C8 30 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x00000230C87113D0, 16 bytes long.
Data: < 4qÈ0 > 20 34 71 C8 30 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x00000230C8711830, 16 bytes long.
Data: <ø3qÈ0 > F8 33 71 C8 30 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x00000230C8710F70, 16 bytes long.
Data: <Ð3qÈ0 > D0 33 71 C8 30 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x00000230C8710F20, 16 bytes long.
Data: <¨3qÈ0 > A8 33 71 C8 30 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x00000230C8711420, 16 bytes long.
Data: < 3qÈ0 > 80 33 71 C8 30 02 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x00000230C8711560, 16 bytes long.
Data: < °pÈ0 > 00 B0 70 C8 30 02 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x00000230C870B000, 40 bytes long.
Data: <` qÈ0 À½%Ê0 > 60 15 71 C8 30 02 00 00 C0 BD 25 CA 30 02 00 00
{254} normal block at 0x00000230C87112E0, 16 bytes long.
Data: <`3qÈ0 > 60 33 71 C8 30 02 00 00 00 00 00 00 00 00 00 00
{253} normal block at 0x00000230C87110B0, 16 bytes long.
Data: <83qÈ0 > 38 33 71 C8 30 02 00 00 00 00 00 00 00 00 00 00
{252} normal block at 0x00000230C870C8B0, 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 0x00000230C8711600, 16 bytes long.
Data: < 3qÈ0 > 10 33 71 C8 30 02 00 00 00 00 00 00 00 00 00 00
{250} normal block at 0x00000230C8713310, 992 bytes long.
Data: < qÈ0 °ÈpÈ0 > 00 16 71 C8 30 02 00 00 B0 C8 70 C8 30 02 00 00
{86} normal block at 0x00000230C870CC10, 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 0x00000230C87069C0, 16 bytes long.
Data: <à°pÈ0 > E0 B0 70 C8 30 02 00 00 00 00 00 00 00 00 00 00
{84} normal block at 0x00000230C870B0E0, 40 bytes long.
Data: <ÀipÈ0 ÌpÈ0 > C0 69 70 C8 30 02 00 00 10 CC 70 C8 30 02 00 00
{63} normal block at 0x00000230C87070F0, 16 bytes long.
Data: < êÿ‡÷ > 80 EA FF 87 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x00000230C8706790, 16 bytes long.
Data: <@éÿ‡÷ > 40 E9 FF 87 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x00000230C87071E0, 16 bytes long.
Data: <øWü‡÷ > F8 57 FC 87 F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x00000230C8706830, 16 bytes long.
Data: <ØWü‡÷ > D8 57 FC 87 F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x00000230C8706F60, 16 bytes long.
Data: <P ü‡÷ > 50 04 FC 87 F7 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x00000230C87070A0, 16 bytes long.
Data: <0 ü‡÷ > 30 04 FC 87 F7 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x00000230C8707050, 16 bytes long.
Data: <à ü‡÷ > E0 02 FC 87 F7 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x00000230C87064C0, 16 bytes long.
Data: < ü‡÷ > 10 04 FC 87 F7 7F 00 00 00 00 00 00 00 00 00 00
{55} normal block at 0x00000230C8706C40, 16 bytes long.
Data: <p ü‡÷ > 70 04 FC 87 F7 7F 00 00 00 00 00 00 00 00 00 00
{54} normal block at 0x00000230C87066A0, 16 bytes long.
Data: < Àú‡÷ > 18 C0 FA 87 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
©2026 Universitat Pompeu Fabra