Task 38644883
| Name | shp2_A24_A06_r0_1-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND0678_5 |
| Workunit | 31589750 |
| Created | 10 May 2026, 9:23:23 UTC |
| Sent | 10 May 2026, 9:23:24 UTC |
| Report deadline | 15 May 2026, 9:23:24 UTC |
| Received | 10 May 2026, 9:47:39 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 638240 |
| Run time | 3 min 18 sec |
| CPU time | 1 min 32 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 15,212.57 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 753.19 MB |
| Peak swap size | 13.01 GB |
| Peak disk usage | 3.06 GB |
Stderr output
<core_client_version>8.0.4</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
02:44:01 (5076): wrapper (7.9.26016): starting
02:44:01 (5076): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A24_A06_0.pdb
QB_A24_A06_0.xml
QB_A24_A06.inpcrd
QB_A24_A06_input.yaml
QB_A24_A06.pdb
QB_A24_A06.prmtop
QB_A24_A06_sys.xml
run.bat
run.sh
02:44:08 (5076): Library/usr/bin/tar.exe exited; CPU time 0.015625
02:44:08 (5076): 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\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\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\slots\1\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\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\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\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\slots\1\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\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\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
02:46:06 (5076): C:/Windows/system32/cmd.exe exited; CPU time 92.250000
02:46:06 (5076): app exit status: 0x16
02:46:06 (5076): called boinc_finish(195)
0 bytes in 0 Free Blocks.
460 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: 1111327 bytes.
Dumping objects ->
{3835310} normal block at 0x000001E2FB3ECF20, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835299} normal block at 0x000001E2F9664BC0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835288} normal block at 0x000001E2F9664CA0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835277} normal block at 0x000001E2F9664B50, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835266} normal block at 0x000001E2F9664A00, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835235} normal block at 0x000001E2FB434EC0, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835224} normal block at 0x000001E2FB44E9B0, 102 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) : {3835221} normal block at 0x000001E2F965AB40, 8 bytes long.
Data: < `ùâ > 00 00 60 F9 E2 01 00 00
{3834573} normal block at 0x000001E2FB44E900, 102 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 0x000001E2F965A190, 8 bytes long.
Data: <pªhùâ > 70 AA 68 F9 E2 01 00 00
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001E2F96609E0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000001E2F96564C0, 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 0x000001E2F96652E0, 16 bytes long.
Data: <(gfùâ > 28 67 66 F9 E2 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001E2F9665B50, 16 bytes long.
Data: < gfùâ > 00 67 66 F9 E2 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001E2F9660170, 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 0x000001E2F9665A60, 16 bytes long.
Data: <Øffùâ > D8 66 66 F9 E2 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001E2F9665A10, 16 bytes long.
Data: <°ffùâ > B0 66 66 F9 E2 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001E2F96659C0, 16 bytes long.
Data: < ffùâ > 88 66 66 F9 E2 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001E2F9665880, 16 bytes long.
Data: <`ffùâ > 60 66 66 F9 E2 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001E2F9664A70, 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 0x000001E2F9665DD0, 16 bytes long.
Data: <H eùâ > 48 90 65 F9 E2 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001E2F965F7B0, 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 0x000001E2F9665AB0, 16 bytes long.
Data: < eùâ > 20 90 65 F9 E2 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001E2F96655B0, 16 bytes long.
Data: <ø eùâ > F8 8F 65 F9 E2 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001E2F9665D80, 16 bytes long.
Data: <Ð eùâ > D0 8F 65 F9 E2 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001E2F9665970, 16 bytes long.
Data: <¨ eùâ > A8 8F 65 F9 E2 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001E2F9665EC0, 16 bytes long.
Data: < eùâ > 80 8F 65 F9 E2 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001E2F9665740, 16 bytes long.
Data: <X eùâ > 58 8F 65 F9 E2 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001E2F9660110, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{277} normal block at 0x000001E2F9665C40, 16 bytes long.
Data: <0 eùâ > 30 8F 65 F9 E2 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001E2F9658F30, 320 bytes long.
Data: <@\fùâ fùâ > 40 5C 66 F9 E2 01 00 00 10 01 66 F9 E2 01 00 00
{275} normal block at 0x000001E2F9665B00, 16 bytes long.
Data: <@ffùâ > 40 66 66 F9 E2 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001E2F96656A0, 16 bytes long.
Data: < ffùâ > 18 66 66 F9 E2 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001E2F96602F0, 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 0x000001E2F9665D30, 16 bytes long.
Data: <ðefùâ > F0 65 66 F9 E2 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001E2F965FB70, 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 0x000001E2F9665E20, 16 bytes long.
Data: <8efùâ > 38 65 66 F9 E2 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001E2F96654C0, 16 bytes long.
Data: < efùâ > 10 65 66 F9 E2 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001E2F9665920, 16 bytes long.
Data: <èdfùâ > E8 64 66 F9 E2 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001E2F9665560, 16 bytes long.
Data: <Àdfùâ > C0 64 66 F9 E2 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001E2F9665BA0, 16 bytes long.
Data: < dfùâ > 98 64 66 F9 E2 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001E2F9665830, 16 bytes long.
Data: <pdfùâ > 70 64 66 F9 E2 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001E2F96656F0, 16 bytes long.
Data: <`Gfùâ > 60 47 66 F9 E2 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001E2F9664760, 40 bytes long.
Data: <ðVfùâ ÀNCûâ > F0 56 66 F9 E2 01 00 00 C0 4E 43 FB E2 01 00 00
{261} normal block at 0x000001E2F96653D0, 16 bytes long.
Data: <Pdfùâ > 50 64 66 F9 E2 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001E2F9665510, 16 bytes long.
Data: <(dfùâ > 28 64 66 F9 E2 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001E2F965FC30, 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 0x000001E2F9665E70, 16 bytes long.
Data: < dfùâ > 00 64 66 F9 E2 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001E2F9666400, 992 bytes long.
Data: <p^fùâ 0üeùâ > 70 5E 66 F9 E2 01 00 00 30 FC 65 F9 E2 01 00 00
{93} normal block at 0x000001E2F965FED0, 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 0x000001E2F965A730, 16 bytes long.
Data: <Pîdùâ > 50 EE 64 F9 E2 01 00 00 00 00 00 00 00 00 00 00
{91} normal block at 0x000001E2F964EE50, 40 bytes long.
Data: <0§eùâ Ðþeùâ > 30 A7 65 F9 E2 01 00 00 D0 FE 65 F9 E2 01 00 00
{70} normal block at 0x000001E2F965A500, 16 bytes long.
Data: < ê„ ÷ > 80 EA 84 15 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001E2F965A4B0, 16 bytes long.
Data: <@é„ ÷ > 40 E9 84 15 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001E2F965A460, 16 bytes long.
Data: <øW ÷ > F8 57 81 15 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001E2F965A870, 16 bytes long.
Data: <ØW ÷ > D8 57 81 15 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001E2F965A7D0, 16 bytes long.
Data: <P ÷ > 50 04 81 15 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001E2F965A370, 16 bytes long.
Data: <0 ÷ > 30 04 81 15 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001E2F965B0E0, 16 bytes long.
Data: <à ÷ > E0 02 81 15 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001E2F965AD20, 16 bytes long.
Data: < ÷ > 10 04 81 15 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001E2F965AC30, 16 bytes long.
Data: <p ÷ > 70 04 81 15 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001E2F965A6E0, 16 bytes long.
Data: < À ÷ > 18 C0 7F 15 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
©2026 Universitat Pompeu Fabra