Task 38630601
| Name | cdk8_A07_A15_r0_4-QUICO_ATM_GAFF2_NAGL_cdk8-0-6-RND9843_5 |
| Workunit | 31577236 |
| Created | 25 Apr 2026, 14:41:24 UTC |
| Sent | 25 Apr 2026, 14:41:31 UTC |
| Report deadline | 30 Apr 2026, 14:41:31 UTC |
| Received | 25 Apr 2026, 16:14:22 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 629577 |
| Run time | 1 min 23 sec |
| CPU time | 28 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 53,463.85 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 787.98 MB |
| Peak swap size | 10.18 GB |
| Peak disk usage | 2.82 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
12:11:48 (41872): wrapper (7.9.26016): starting
12:11:48 (41872): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A07_A15_0.pdb
QB_A07_A15_0.xml
QB_A07_A15.inpcrd
QB_A07_A15_input.yaml
QB_A07_A15.pdb
QB_A07_A15.prmtop
QB_A07_A15_sys.xml
run.bat
run.sh
12:11:50 (41872): Library/usr/bin/tar.exe exited; CPU time 0.000000
12:11:50 (41872): 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\40\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\40\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\40\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\40\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\40\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\40\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\40\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\40\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\40\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\40\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\40\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
12:12:32 (41872): C:/Windows/system32/cmd.exe exited; CPU time 28.921875
12:12:32 (41872): app exit status: 0x16
12:12:32 (41872): 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: 1151625 bytes.
Dumping objects ->
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Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835524} normal block at 0x000002825B626EE0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835513} normal block at 0x000002825B626E70, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835502} normal block at 0x000002825B626D90, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835491} normal block at 0x000002825B6271F0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835460} normal block at 0x000002825D4A5900, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835449} normal block at 0x000002825D4BF4F0, 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) : {3835446} normal block at 0x000002825B61DD60, 8 bytes long.
Data: < Ì[‚ > 00 00 CC 5B 82 02 00 00
{3834673} normal block at 0x000002825D4BF2E0, 102 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833951} normal block at 0x000002825B61DCC0, 8 bytes long.
Data: <àSP]‚ > E0 53 50 5D 82 02 00 00
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x000002825B610B50, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000002825B612540, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
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{288} normal block at 0x000002825B626000, 16 bytes long.
Data: <økb[‚ > F8 6B 62 5B 82 02 00 00 00 00 00 00 00 00 00 00
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Data: <Ðkb[‚ > D0 6B 62 5B 82 02 00 00 00 00 00 00 00 00 00 00
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Data: <¨kb[‚ > A8 6B 62 5B 82 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000002825B6264B0, 16 bytes long.
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{284} normal block at 0x000002825B627110, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{283} normal block at 0x000002825B625A10, 16 bytes long.
Data: < a[‚ > 18 01 61 5B 82 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000002825B6200C0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{281} normal block at 0x000002825B625C40, 16 bytes long.
Data: <ð a[‚ > F0 00 61 5B 82 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000002825B625FB0, 16 bytes long.
Data: <È a[‚ > C8 00 61 5B 82 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000002825B625560, 16 bytes long.
Data: <  a[‚ > A0 00 61 5B 82 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000002825B6260A0, 16 bytes long.
Data: <x a[‚ > 78 00 61 5B 82 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000002825B626460, 16 bytes long.
Data: <P a[‚ > 50 00 61 5B 82 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000002825B626410, 16 bytes long.
Data: <( a[‚ > 28 00 61 5B 82 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000002825B6203C0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{273} normal block at 0x000002825B626230, 16 bytes long.
Data: < a[‚ > 00 00 61 5B 82 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000002825B610000, 320 bytes long.
Data: <0bb[‚ À b[‚ > 30 62 62 5B 82 02 00 00 C0 03 62 5B 82 02 00 00
{271} normal block at 0x000002825B625600, 16 bytes long.
Data: <`kb[‚ > 60 6B 62 5B 82 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000002825B6256F0, 16 bytes long.
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{269} normal block at 0x000002825B6207E0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{268} normal block at 0x000002825B625BA0, 16 bytes long.
Data: < kb[‚ > 10 6B 62 5B 82 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000002825B620660, 32 bytes long.
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{266} normal block at 0x000002825B6259C0, 16 bytes long.
Data: <Xjb[‚ > 58 6A 62 5B 82 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000002825B6263C0, 16 bytes long.
Data: <0jb[‚ > 30 6A 62 5B 82 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000002825B625EC0, 16 bytes long.
Data: < jb[‚ > 08 6A 62 5B 82 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000002825B6256A0, 16 bytes long.
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{258} normal block at 0x000002825B610420, 40 bytes long.
Data: < Wb[‚ YJ]‚ > 90 57 62 5B 82 02 00 00 00 59 4A 5D 82 02 00 00
{257} normal block at 0x000002825B625650, 16 bytes long.
Data: <pib[‚ > 70 69 62 5B 82 02 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000002825B625970, 16 bytes long.
Data: <Hib[‚ > 48 69 62 5B 82 02 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x000002825B61FB20, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{254} normal block at 0x000002825B625F60, 16 bytes long.
Data: < ib[‚ > 20 69 62 5B 82 02 00 00 00 00 00 00 00 00 00 00
{253} normal block at 0x000002825B626920, 992 bytes long.
Data: <`_b[‚ ûa[‚ > 60 5F 62 5B 82 02 00 00 20 FB 61 5B 82 02 00 00
{89} normal block at 0x000002825B61FEE0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{88} normal block at 0x000002825B61E3A0, 16 bytes long.
Data: <Ð a[‚ > D0 09 61 5B 82 02 00 00 00 00 00 00 00 00 00 00
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Data: < ãa[‚ àþa[‚ > A0 E3 61 5B 82 02 00 00 E0 FE 61 5B 82 02 00 00
{66} normal block at 0x000002825B61E2B0, 16 bytes long.
Data: < êÍÞ÷ > 80 EA CD DE F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000002825B61DBD0, 16 bytes long.
Data: <@éÍÞ÷ > 40 E9 CD DE F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000002825B61E260, 16 bytes long.
Data: <øWÊÞ÷ > F8 57 CA DE F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000002825B61DFE0, 16 bytes long.
Data: <ØWÊÞ÷ > D8 57 CA DE F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000002825B61E170, 16 bytes long.
Data: <P ÊÞ÷ > 50 04 CA DE F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000002825B61DB80, 16 bytes long.
Data: <0 ÊÞ÷ > 30 04 CA DE F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000002825B61DAE0, 16 bytes long.
Data: <à ÊÞ÷ > E0 02 CA DE F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000002825B61E210, 16 bytes long.
Data: < ÊÞ÷ > 10 04 CA DE F7 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x000002825B61E530, 16 bytes long.
Data: <p ÊÞ÷ > 70 04 CA DE F7 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x000002825B61E350, 16 bytes long.
Data: < ÀÈÞ÷ > 18 C0 C8 DE F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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