Task 38644066
| Name | shp2_A20_A10_r0_5-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND3780_6 |
| Workunit | 31589698 |
| Created | 8 May 2026, 2:42:58 UTC |
| Sent | 8 May 2026, 2:43:02 UTC |
| Report deadline | 13 May 2026, 2:43:02 UTC |
| Received | 8 May 2026, 3:01:10 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 506550 |
| Run time | 5 min 34 sec |
| CPU time | 4 min 11 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 83,073.56 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 834.04 MB |
| Peak swap size | 13.32 GB |
| Peak disk usage | 2.81 GB |
Stderr output
<core_client_version>8.0.2</core_client_version>
<![CDATA[
<message>
The operating system cannot run <sporadic_ac>.
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
19:55:49 (17080): wrapper (7.9.26016): starting
19:55:49 (17080): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A20_A10_0.pdb
QB_A20_A10_0.xml
QB_A20_A10.inpcrd
QB_A20_A10_input.yaml
QB_A20_A10.pdb
QB_A20_A10.prmtop
QB_A20_A10_sys.xml
run.bat
run.sh
19:55:53 (17080): Library/usr/bin/tar.exe exited; CPU time 0.000000
19:55:53 (17080): 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
20:00:26 (17080): C:/Windows/system32/cmd.exe exited; CPU time 251.796875
20:00:26 (17080): app exit status: 0x16
20:00:26 (17080): called boinc_finish(195)
0 bytes in 0 Free Blocks.
566 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: 3297965 bytes.
Dumping objects ->
{3835320} normal block at 0x000002764BBDC7C0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835309} normal block at 0x000002764BBDCC20, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835298} normal block at 0x000002764BBDCE50, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835287} normal block at 0x0000027649F34980, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835276} normal block at 0x0000027649F35080, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835245} normal block at 0x000002764BC2B5B0, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835234} normal block at 0x000002764BB50E30, 155 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) : {3835231} normal block at 0x0000027649F2ACC0, 8 bytes long.
Data: < îIv > 00 00 EE 49 76 02 00 00
{3834583} normal block at 0x000002764BB508F0, 155 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 0x0000027649F2A9A0, 8 bytes long.
Data: <`DóIv > 60 44 F3 49 76 02 00 00
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x0000027649F31580, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x0000027649F266D0, 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 0x0000027649F35B30, 16 bytes long.
Data: <xhóIv > 78 68 F3 49 76 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x0000027649F35630, 16 bytes long.
Data: <PhóIv > 50 68 F3 49 76 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000027649F2E580, 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 0x0000027649F36490, 16 bytes long.
Data: <(hóIv > 28 68 F3 49 76 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000027649F35AE0, 16 bytes long.
Data: < hóIv > 00 68 F3 49 76 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000027649F35F90, 16 bytes long.
Data: <ØgóIv > D8 67 F3 49 76 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000027649F359F0, 16 bytes long.
Data: <°góIv > B0 67 F3 49 76 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000027649F34C20, 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 0x0000027649F358B0, 16 bytes long.
Data: <HµñIv > 48 B5 F1 49 76 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000027649F2E520, 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 0x0000027649F35F40, 16 bytes long.
Data: < µñIv > 20 B5 F1 49 76 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000027649F35900, 16 bytes long.
Data: <ø´ñIv > F8 B4 F1 49 76 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000027649F36260, 16 bytes long.
Data: <дñIv > D0 B4 F1 49 76 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000027649F356D0, 16 bytes long.
Data: <¨´ñIv > A8 B4 F1 49 76 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000027649F35860, 16 bytes long.
Data: < ´ñIv > 80 B4 F1 49 76 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000027649F35590, 16 bytes long.
Data: <X´ñIv > 58 B4 F1 49 76 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000027649F2EC40, 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 0x0000027649F35DB0, 16 bytes long.
Data: <0´ñIv > 30 B4 F1 49 76 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000027649F1B430, 320 bytes long.
Data: <°]óIv @ìòIv > B0 5D F3 49 76 02 00 00 40 EC F2 49 76 02 00 00
{275} normal block at 0x0000027649F35810, 16 bytes long.
Data: < góIv > 90 67 F3 49 76 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000027649F359A0, 16 bytes long.
Data: <hgóIv > 68 67 F3 49 76 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000027649F2E760, 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 0x0000027649F35EA0, 16 bytes long.
Data: <@góIv > 40 67 F3 49 76 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000027649F2EF40, 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 0x0000027649F35EF0, 16 bytes long.
Data: < fóIv > 88 66 F3 49 76 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000027649F357C0, 16 bytes long.
Data: <`fóIv > 60 66 F3 49 76 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000027649F363A0, 16 bytes long.
Data: <8fóIv > 38 66 F3 49 76 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000027649F355E0, 16 bytes long.
Data: < fóIv > 10 66 F3 49 76 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000027649F36350, 16 bytes long.
Data: <èeóIv > E8 65 F3 49 76 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000027649F35BD0, 16 bytes long.
Data: <ÀeóIv > C0 65 F3 49 76 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000027649F364E0, 16 bytes long.
Data: <@KóIv > 40 4B F3 49 76 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000027649F34B40, 40 bytes long.
Data: <àdóIv °µÂKv > E0 64 F3 49 76 02 00 00 B0 B5 C2 4B 76 02 00 00
{261} normal block at 0x0000027649F35770, 16 bytes long.
Data: < eóIv > A0 65 F3 49 76 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x0000027649F36440, 16 bytes long.
Data: <xeóIv > 78 65 F3 49 76 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x0000027649F2E700, 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 0x0000027649F36210, 16 bytes long.
Data: <PeóIv > 50 65 F3 49 76 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x0000027649F36550, 992 bytes long.
Data: < bóIv çòIv > 10 62 F3 49 76 02 00 00 00 E7 F2 49 76 02 00 00
{93} normal block at 0x0000027649F2E640, 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 0x0000027649F2AE00, 16 bytes long.
Data: <`JóIv > 60 4A F3 49 76 02 00 00 00 00 00 00 00 00 00 00
{91} normal block at 0x0000027649F34A60, 40 bytes long.
Data: < ®òIv @æòIv > 00 AE F2 49 76 02 00 00 40 E6 F2 49 76 02 00 00
{70} normal block at 0x0000027649F2B620, 16 bytes long.
Data: < ê 8ö > 80 EA 0C 38 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x0000027649F2A7C0, 16 bytes long.
Data: <@é 8ö > 40 E9 0C 38 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000027649F2AA40, 16 bytes long.
Data: <øW 8ö > F8 57 09 38 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000027649F2B0D0, 16 bytes long.
Data: <ØW 8ö > D8 57 09 38 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000027649F2AB30, 16 bytes long.
Data: <P 8ö > 50 04 09 38 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000027649F2AF90, 16 bytes long.
Data: <0 8ö > 30 04 09 38 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000027649F2B4E0, 16 bytes long.
Data: <à 8ö > E0 02 09 38 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000027649F2B260, 16 bytes long.
Data: < 8ö > 10 04 09 38 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000027649F2AC20, 16 bytes long.
Data: <p 8ö > 70 04 09 38 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x0000027649F2ADB0, 16 bytes long.
Data: < À 8ö > 18 C0 07 38 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
©2026 Universitat Pompeu Fabra