Task 38644965
| Name | shp2_A12_A04_r0_1-QUICO_ATM_OpenFF23_NAGL_shp2-1-6-RND4488_8 |
| Workunit | 31589946 |
| Created | 11 May 2026, 0:04:30 UTC |
| Sent | 11 May 2026, 0:04:34 UTC |
| Report deadline | 16 May 2026, 0:04:34 UTC |
| Received | 11 May 2026, 6:53:13 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 619022 |
| Run time | 6 hours 48 min 39 sec |
| CPU time | 8 hours 5 min 3 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 35,334.17 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 902.15 MB |
| Peak swap size | 7.33 GB |
| Peak disk usage | 3.18 GB |
Stderr output
<core_client_version>8.0.2</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
17:40:30 (6856): wrapper (7.9.26016): starting
17:40:30 (6856): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A12_A04_0.pdb
QB_A12_A04_0.xml
QB_A12_A04.inpcrd
QB_A12_A04_input.yaml
QB_A12_A04.pdb
QB_A12_A04.prmtop
QB_A12_A04_sys.xml
run.bat
run.sh
17:40:37 (6856): Library/usr/bin/tar.exe exited; CPU time 0.015625
17:40:37 (6856): 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
23:51:39 (6856): C:/Windows/system32/cmd.exe exited; CPU time 29103.906250
23:51:39 (6856): app exit status: 0x16
23:51:39 (6856): 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: 265278935 bytes.
Dumping objects ->
{3835310} normal block at 0x00000287DC988F20, 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 0x00000287DADA4C90, 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 0x00000287DADA49F0, 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 0x00000287DADA4670, 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 0x00000287DADA48A0, 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 0x00000287DC997F90, 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 0x00000287DC9AFA00, 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 0x00000287DAD9A7E0, 8 bytes long.
Data: < Û‡ > 00 00 0F DB 87 02 00 00
{3834573} normal block at 0x00000287DC9AFED0, 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 0x00000287DAD9A740, 8 bytes long.
Data: <PSŸÜ‡ > 50 53 9F DC 87 02 00 00
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x00000287DADA1010, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x00000287DAD96170, 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 0x00000287DADA5EB0, 16 bytes long.
Data: <heÚÚ‡ > 68 65 DA DA 87 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x00000287DADA5780, 16 bytes long.
Data: <@eÚÚ‡ > 40 65 DA DA 87 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x00000287DADA0460, 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 0x00000287DADA5640, 16 bytes long.
Data: < eÚÚ‡ > 18 65 DA DA 87 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x00000287DADA5A50, 16 bytes long.
Data: <ðdÚÚ‡ > F0 64 DA DA 87 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x00000287DADA5410, 16 bytes long.
Data: <ÈdÚÚ‡ > C8 64 DA DA 87 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x00000287DADA5320, 16 bytes long.
Data: < dÚÚ‡ > A0 64 DA DA 87 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x00000287DADA4980, 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 0x00000287DADA5E60, 16 bytes long.
Data: <¸çØÚ‡ > B8 E7 D8 DA 87 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x00000287DADA0640, 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 0x00000287DADA6040, 16 bytes long.
Data: < çØÚ‡ > 90 E7 D8 DA 87 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x00000287DADA5730, 16 bytes long.
Data: <hçØÚ‡ > 68 E7 D8 DA 87 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x00000287DADA5A00, 16 bytes long.
Data: <@çØÚ‡ > 40 E7 D8 DA 87 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x00000287DADA5870, 16 bytes long.
Data: < çØÚ‡ > 18 E7 D8 DA 87 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x00000287DADA52D0, 16 bytes long.
Data: <ðæØÚ‡ > F0 E6 D8 DA 87 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x00000287DADA55F0, 16 bytes long.
Data: <ÈæØÚ‡ > C8 E6 D8 DA 87 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x00000287DADA05E0, 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 0x00000287DADA5280, 16 bytes long.
Data: < æØÚ‡ > A0 E6 D8 DA 87 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x00000287DAD8E6A0, 320 bytes long.
Data: < RÚÚ‡ à ÚÚ‡ > 80 52 DA DA 87 02 00 00 E0 05 DA DA 87 02 00 00
{275} normal block at 0x00000287DADA5550, 16 bytes long.
Data: < dÚÚ‡ > 80 64 DA DA 87 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x00000287DADA6180, 16 bytes long.
Data: <XdÚÚ‡ > 58 64 DA DA 87 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x00000287DADA01C0, 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 0x00000287DADA60E0, 16 bytes long.
Data: <0dÚÚ‡ > 30 64 DA DA 87 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x00000287DAD9FDA0, 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 0x00000287DADA5BE0, 16 bytes long.
Data: <xcÚÚ‡ > 78 63 DA DA 87 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x00000287DADA55A0, 16 bytes long.
Data: <PcÚÚ‡ > 50 63 DA DA 87 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x00000287DADA6130, 16 bytes long.
Data: <(cÚÚ‡ > 28 63 DA DA 87 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x00000287DADA61D0, 16 bytes long.
Data: < cÚÚ‡ > 00 63 DA DA 87 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x00000287DADA56E0, 16 bytes long.
Data: <ØbÚÚ‡ > D8 62 DA DA 87 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x00000287DADA5D70, 16 bytes long.
Data: <°bÚÚ‡ > B0 62 DA DA 87 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x00000287DADA5FA0, 16 bytes long.
Data: <`JÚÚ‡ > 60 4A DA DA 87 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x00000287DADA4A60, 40 bytes long.
Data: < _ÚÚ‡ ܇ > A0 5F DA DA 87 02 00 00 90 7F 99 DC 87 02 00 00
{261} normal block at 0x00000287DADA5910, 16 bytes long.
Data: < bÚÚ‡ > 90 62 DA DA 87 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x00000287DADA5500, 16 bytes long.
Data: <hbÚÚ‡ > 68 62 DA DA 87 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x00000287DADA03A0, 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 0x00000287DADA54B0, 16 bytes long.
Data: <@bÚÚ‡ > 40 62 DA DA 87 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x00000287DADA6240, 992 bytes long.
Data: <°TÚÚ‡   ÚÚ‡ > B0 54 DA DA 87 02 00 00 A0 03 DA DA 87 02 00 00
{93} normal block at 0x00000287DADA0400, 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 0x00000287DAD9A6F0, 16 bytes long.
Data: <0ÒØÚ‡ > 30 D2 D8 DA 87 02 00 00 00 00 00 00 00 00 00 00
{91} normal block at 0x00000287DAD8D230, 40 bytes long.
Data: <ð¦ÙÚ‡ ÚÚ‡ > F0 A6 D9 DA 87 02 00 00 00 04 DA DA 87 02 00 00
{70} normal block at 0x00000287DAD9ACE0, 16 bytes long.
Data: < êÎËö > 80 EA CE CB F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x00000287DAD9ABA0, 16 bytes long.
Data: <@éÎËö > 40 E9 CE CB F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x00000287DAD9AF60, 16 bytes long.
Data: <øWËËö > F8 57 CB CB F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x00000287DAD9AD30, 16 bytes long.
Data: <ØWËËö > D8 57 CB CB F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x00000287DAD9A6A0, 16 bytes long.
Data: <P ËËö > 50 04 CB CB F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x00000287DAD9A1A0, 16 bytes long.
Data: <0 ËËö > 30 04 CB CB F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x00000287DAD9A650, 16 bytes long.
Data: <à ËËö > E0 02 CB CB F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x00000287DAD9B0F0, 16 bytes long.
Data: < ËËö > 10 04 CB CB F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x00000287DAD9A920, 16 bytes long.
Data: <p ËËö > 70 04 CB CB F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x00000287DAD9ADD0, 16 bytes long.
Data: < ÀÉËö > 18 C0 C9 CB F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
©2026 Universitat Pompeu Fabra