Task 38643765
| Name | shp2_A12_A02_r0_5-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND5050_3 |
| Workunit | 31589653 |
| Created | 7 May 2026, 18:59:19 UTC |
| Sent | 7 May 2026, 18:59:25 UTC |
| Report deadline | 12 May 2026, 18:59:25 UTC |
| Received | 7 May 2026, 21:33:34 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 628467 |
| Run time | 2 hours 16 min 5 sec |
| CPU time | 2 hours 15 min 23 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 15,212.55 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 1.03 GB |
| Peak swap size | 13.33 GB |
| Peak disk usage | 2.82 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>
12:17:10 (2760): wrapper (7.9.26016): starting
12:17:10 (2760): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A12_A02_0.pdb
QB_A12_A02_0.xml
QB_A12_A02.inpcrd
QB_A12_A02_input.yaml
QB_A12_A02.pdb
QB_A12_A02.prmtop
QB_A12_A02_sys.xml
run.bat
run.sh
12:17:15 (2760): Library/usr/bin/tar.exe exited; CPU time 0.000000
12:17:15 (2760): 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\2\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\2\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\2\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\2\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\2\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\2\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
14:33:09 (2760): C:/Windows/system32/cmd.exe exited; CPU time 8123.343750
14:33:09 (2760): app exit status: 0x16
14:33:09 (2760): 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: 96945423 bytes.
Dumping objects ->
{3835310} normal block at 0x0000026AC1BAC6F0, 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 0x0000026ABFF345C0, 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 0x0000026ABFF34550, 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 0x0000026ABFF344E0, 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 0x0000026ABFF34390, 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 0x0000026AC1BF97B0, 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 0x0000026AC1C0DB60, 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 0x0000026ABFF2AB90, 8 bytes long.
Data: < ï¿j > 00 00 EF BF 6A 02 00 00
{3834573} normal block at 0x0000026AC1C0E190, 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 0x0000026ABFF2B3B0, 8 bytes long.
Data: <ÀQÅÁj > C0 51 C5 C1 6A 02 00 00
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x0000026ABFF1FD00, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x0000026ABFF1F260, 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 0x0000026ABFF35130, 16 bytes long.
Data: <(^ó¿j > 28 5E F3 BF 6A 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x0000026ABFF358B0, 16 bytes long.
Data: < ^ó¿j > 00 5E F3 BF 6A 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000026ABFF30EB0, 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 0x0000026ABFF35900, 16 bytes long.
Data: <Ø]ó¿j > D8 5D F3 BF 6A 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000026ABFF35860, 16 bytes long.
Data: <°]ó¿j > B0 5D F3 BF 6A 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000026ABFF359F0, 16 bytes long.
Data: < ]ó¿j > 88 5D F3 BF 6A 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000026ABFF351D0, 16 bytes long.
Data: <`]ó¿j > 60 5D F3 BF 6A 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000026ABFF34630, 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 0x0000026ABFF34BE0, 16 bytes long.
Data: < ò¿j > 18 98 F2 BF 6A 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000026ABFF30370, 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 0x0000026ABFF34EB0, 16 bytes long.
Data: <ð—ò¿j > F0 97 F2 BF 6A 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000026ABFF34E60, 16 bytes long.
Data: <È—ò¿j > C8 97 F2 BF 6A 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000026ABFF34D70, 16 bytes long.
Data: < —ò¿j > A0 97 F2 BF 6A 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000026ABFF34C30, 16 bytes long.
Data: <x—ò¿j > 78 97 F2 BF 6A 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000026ABFF354A0, 16 bytes long.
Data: <P—ò¿j > 50 97 F2 BF 6A 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000026ABFF35810, 16 bytes long.
Data: <(—ò¿j > 28 97 F2 BF 6A 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000026ABFF309D0, 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 0x0000026ABFF35540, 16 bytes long.
Data: < —ò¿j > 00 97 F2 BF 6A 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000026ABFF29700, 320 bytes long.
Data: <@Uó¿j Ð ó¿j > 40 55 F3 BF 6A 02 00 00 D0 09 F3 BF 6A 02 00 00
{275} normal block at 0x0000026ABFF35400, 16 bytes long.
Data: <@]ó¿j > 40 5D F3 BF 6A 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000026ABFF34E10, 16 bytes long.
Data: < ]ó¿j > 18 5D F3 BF 6A 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000026ABFF30A90, 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 0x0000026ABFF353B0, 16 bytes long.
Data: <ð\ó¿j > F0 5C F3 BF 6A 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000026ABFF30610, 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 0x0000026ABFF354F0, 16 bytes long.
Data: <8\ó¿j > 38 5C F3 BF 6A 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000026ABFF35950, 16 bytes long.
Data: < \ó¿j > 10 5C F3 BF 6A 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000026ABFF355E0, 16 bytes long.
Data: <è[ó¿j > E8 5B F3 BF 6A 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000026ABFF35720, 16 bytes long.
Data: <À[ó¿j > C0 5B F3 BF 6A 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000026ABFF35A90, 16 bytes long.
Data: < [ó¿j > 98 5B F3 BF 6A 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000026ABFF34DC0, 16 bytes long.
Data: <p[ó¿j > 70 5B F3 BF 6A 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000026ABFF359A0, 16 bytes long.
Data: <pDó¿j > 70 44 F3 BF 6A 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000026ABFF34470, 40 bytes long.
Data: < Yó¿j °—¿Áj > A0 59 F3 BF 6A 02 00 00 B0 97 BF C1 6A 02 00 00
{261} normal block at 0x0000026ABFF34D20, 16 bytes long.
Data: <P[ó¿j > 50 5B F3 BF 6A 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x0000026ABFF35040, 16 bytes long.
Data: <([ó¿j > 28 5B F3 BF 6A 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x0000026ABFF30250, 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 0x0000026ABFF34C80, 16 bytes long.
Data: < [ó¿j > 00 5B F3 BF 6A 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x0000026ABFF35B00, 992 bytes long.
Data: < Ló¿j P ó¿j > 80 4C F3 BF 6A 02 00 00 50 02 F3 BF 6A 02 00 00
{93} normal block at 0x0000026ABFF308B0, 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 0x0000026ABFF2AC80, 16 bytes long.
Data: <Ðþò¿j > D0 FE F2 BF 6A 02 00 00 00 00 00 00 00 00 00 00
{91} normal block at 0x0000026ABFF2FED0, 40 bytes long.
Data: < ¬ò¿j ° ó¿j > 80 AC F2 BF 6A 02 00 00 B0 08 F3 BF 6A 02 00 00
{70} normal block at 0x0000026ABFF2AF50, 16 bytes long.
Data: < êr´ö > 80 EA 72 B4 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x0000026ABFF2B4F0, 16 bytes long.
Data: <@ér´ö > 40 E9 72 B4 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000026ABFF2B680, 16 bytes long.
Data: <øWo´ö > F8 57 6F B4 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000026ABFF2B540, 16 bytes long.
Data: <ØWo´ö > D8 57 6F B4 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000026ABFF2B4A0, 16 bytes long.
Data: <P o´ö > 50 04 6F B4 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000026ABFF2B310, 16 bytes long.
Data: <0 o´ö > 30 04 6F B4 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000026ABFF2B860, 16 bytes long.
Data: <à o´ö > E0 02 6F B4 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000026ABFF2ABE0, 16 bytes long.
Data: < o´ö > 10 04 6F B4 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000026ABFF2B220, 16 bytes long.
Data: <p o´ö > 70 04 6F B4 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x0000026ABFF2AE60, 16 bytes long.
Data: < Àm´ö > 18 C0 6D B4 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
©2026 Universitat Pompeu Fabra