Task 38634483
| Name | cdk8_A16_A31_r0_1-QUICO_ATM_GAFF2_NAGL_cdk8-0-6-RND2003_2 |
| Workunit | 31577306 |
| Created | 28 Apr 2026, 3:49:51 UTC |
| Sent | 28 Apr 2026, 3:49:52 UTC |
| Report deadline | 3 May 2026, 3:49:52 UTC |
| Received | 30 Apr 2026, 1:20:55 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 651892 |
| Run time | 13 min 5 sec |
| CPU time | 11 min 41 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 11,617.95 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 945.50 MB |
| Peak swap size | 7.04 GB |
| Peak disk usage | 2.82 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>
03:07:15 (5676): wrapper (7.9.26016): starting
03:07:15 (5676): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A16_A31_0.pdb
QB_A16_A31_0.xml
QB_A16_A31.inpcrd
QB_A16_A31_input.yaml
QB_A16_A31.pdb
QB_A16_A31.prmtop
QB_A16_A31_sys.xml
run.bat
run.sh
03:07:17 (5676): Library/usr/bin/tar.exe exited; CPU time 0.000000
03:07:17 (5676): 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\6\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\6\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\6\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\6\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\6\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\6\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\6\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\6\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\6\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\6\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\6\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
03:19:02 (5676): C:/Windows/system32/cmd.exe exited; CPU time 701.718750
03:19:02 (5676): app exit status: 0x16
03:19:02 (5676): called boinc_finish(195)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 8684757 bytes.
Dumping objects ->
{3835360} normal block at 0x0000020AB80B6890, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835349} normal block at 0x0000020AB80B6430, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835338} normal block at 0x0000020AB80B6820, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835327} normal block at 0x0000020AB80B6740, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835316} normal block at 0x0000020AB80B63C0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835285} normal block at 0x0000020AB9D9BAA0, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
..\api\boinc_api.cpp(309) : {3835272} normal block at 0x0000020AB80AE9A0, 8 bytes long.
Data: < ´¹ > 00 00 B4 B9 0A 02 00 00
{3833957} normal block at 0x0000020AB80AF3A0, 8 bytes long.
Data: <Ð?â¹ > D0 3F E2 B9 0A 02 00 00
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000020AB80A2A20, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x0000020AB80A3ED0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{294} normal block at 0x0000020AB80B79C0, 16 bytes long.
Data: <H~ ¸ > 48 7E 0B B8 0A 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000020AB80B76F0, 16 bytes long.
Data: < ~ ¸ > 20 7E 0B B8 0A 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x0000020AB80B29B0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{291} normal block at 0x0000020AB80B6F20, 16 bytes long.
Data: <ø} ¸ > F8 7D 0B B8 0A 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000020AB80B7920, 16 bytes long.
Data: <Ð} ¸ > D0 7D 0B B8 0A 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000020AB80B76A0, 16 bytes long.
Data: <¨} ¸ > A8 7D 0B B8 0A 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000020AB80B6DE0, 16 bytes long.
Data: < } ¸ > 80 7D 0B B8 0A 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000020AB80B6660, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{286} normal block at 0x0000020AB80B78D0, 16 bytes long.
Data: <è ¸ > E8 1E 0A B8 0A 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000020AB80B2BF0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{284} normal block at 0x0000020AB80B6ED0, 16 bytes long.
Data: <À ¸ > C0 1E 0A B8 0A 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000020AB80B72E0, 16 bytes long.
Data: < ¸ > 98 1E 0A B8 0A 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000020AB80B7650, 16 bytes long.
Data: <p ¸ > 70 1E 0A B8 0A 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000020AB80B6CF0, 16 bytes long.
Data: <H ¸ > 48 1E 0A B8 0A 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000020AB80B7330, 16 bytes long.
Data: < ¸ > 20 1E 0A B8 0A 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000020AB80B6CA0, 16 bytes long.
Data: <ø ¸ > F8 1D 0A B8 0A 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000020AB80B2A70, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{276} normal block at 0x0000020AB80B73D0, 16 bytes long.
Data: <Ð ¸ > D0 1D 0A B8 0A 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000020AB80A1DD0, 320 bytes long.
Data: <Ðs ¸ p* ¸ > D0 73 0B B8 0A 02 00 00 70 2A 0B B8 0A 02 00 00
{274} normal block at 0x0000020AB80B6B60, 16 bytes long.
Data: <`} ¸ > 60 7D 0B B8 0A 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000020AB80B7100, 16 bytes long.
Data: <8} ¸ > 38 7D 0B B8 0A 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000020AB80B2770, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{271} normal block at 0x0000020AB80B7AB0, 16 bytes long.
Data: < } ¸ > 10 7D 0B B8 0A 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000020AB80B24D0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{269} normal block at 0x0000020AB80B7880, 16 bytes long.
Data: <X| ¸ > 58 7C 0B B8 0A 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000020AB80B7600, 16 bytes long.
Data: <0| ¸ > 30 7C 0B B8 0A 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000020AB80B6C50, 16 bytes long.
Data: < | ¸ > 08 7C 0B B8 0A 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000020AB80B7A60, 16 bytes long.
Data: <à{ ¸ > E0 7B 0B B8 0A 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000020AB80B6C00, 16 bytes long.
Data: <¸{ ¸ > B8 7B 0B B8 0A 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000020AB80B7290, 16 bytes long.
Data: < { ¸ > 90 7B 0B B8 0A 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000020AB80B74C0, 16 bytes long.
Data: < d ¸ > A0 64 0B B8 0A 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000020AB80B64A0, 40 bytes long.
Data: <Àt ¸  ºÙ¹ > C0 74 0B B8 0A 02 00 00 A0 BA D9 B9 0A 02 00 00
{260} normal block at 0x0000020AB80B7790, 16 bytes long.
Data: <p{ ¸ > 70 7B 0B B8 0A 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x0000020AB80B75B0, 16 bytes long.
Data: <H{ ¸ > 48 7B 0B B8 0A 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x0000020AB80B28F0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{257} normal block at 0x0000020AB80B6E30, 16 bytes long.
Data: < { ¸ > 20 7B 0B B8 0A 02 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x0000020AB80B7B20, 992 bytes long.
Data: <0n ¸ ð( ¸ > 30 6E 0B B8 0A 02 00 00 F0 28 0B B8 0A 02 00 00
{92} normal block at 0x0000020AB80B25F0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{91} normal block at 0x0000020AB80AF3F0, 16 bytes long.
Data: < Ò ¸ > 00 D2 09 B8 0A 02 00 00 00 00 00 00 00 00 00 00
{90} normal block at 0x0000020AB809D200, 40 bytes long.
Data: <ðó ¸ ð% ¸ > F0 F3 0A B8 0A 02 00 00 F0 25 0B B8 0A 02 00 00
{69} normal block at 0x0000020AB80AF4E0, 16 bytes long.
Data: < ꊚö > 80 EA 8A 9A F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000020AB80AECC0, 16 bytes long.
Data: <@銚ö > 40 E9 8A 9A F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000020AB80AE950, 16 bytes long.
Data: <øW‡šö > F8 57 87 9A F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000020AB80AF350, 16 bytes long.
Data: <ØW‡šö > D8 57 87 9A F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000020AB80AF670, 16 bytes long.
Data: <P ‡šö > 50 04 87 9A F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000020AB80AEFE0, 16 bytes long.
Data: <0 ‡šö > 30 04 87 9A F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000020AB80AF620, 16 bytes long.
Data: <à ‡šö > E0 02 87 9A F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000020AB80AF5D0, 16 bytes long.
Data: < ‡šö > 10 04 87 9A F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x0000020AB80AF300, 16 bytes long.
Data: <p ‡šö > 70 04 87 9A F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x0000020AB80AF2B0, 16 bytes long.
Data: < À…šö > 18 C0 85 9A F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
©2026 Universitat Pompeu Fabra