Task 38596202
| Name | TYK2_A08_A03_r0_4-QUICO_ATM_OFF23_NAGL_TYK2-0-4-RND0053_2 |
| Workunit | 31552149 |
| Created | 24 Mar 2026, 11:12:33 UTC |
| Sent | 24 Mar 2026, 11:12:41 UTC |
| Report deadline | 29 Mar 2026, 11:12:41 UTC |
| Received | 24 Mar 2026, 11:18:50 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 627320 |
| Run time | 2 min 22 sec |
| CPU time | 35 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 40,969.21 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 618.31 MB |
| Peak swap size | 24.84 GB |
| Peak disk usage | 2.78 GB |
Stderr output
<core_client_version>8.2.4</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
05:13:35 (28772): wrapper (7.9.26016): starting
05:13:35 (28772): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A08_A03_0.pdb
QB_A08_A03_0.xml
QB_A08_A03.inpcrd
QB_A08_A03_input.yaml
QB_A08_A03.pdb
QB_A08_A03.prmtop
QB_A08_A03_sys.xml
run.bat
run.sh
05:13:37 (28772): Library/usr/bin/tar.exe exited; CPU time 0.000000
05:13:37 (28772): 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 'U:\ProgramData\BOINC\slots\1\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 'U:\ProgramData\BOINC\slots\1\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 "U:\ProgramData\BOINC\slots\1\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "U:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "U:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "U:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "U:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "U:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 212, in _update_replica
pot = job['openmm_worker'].get_energy()
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "U:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "U:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "U:\ProgramData\BOINC\slots\1\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
05:14:33 (28772): C:/Windows/system32/cmd.exe exited; CPU time 35.296875
05:14:33 (28772): app exit status: 0x16
05:14:33 (28772): called boinc_finish(195)
0 bytes in 0 Free Blocks.
426 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: 926028 bytes.
Dumping objects ->
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Data: <PATH=U:\ProgramD> 50 41 54 48 3D 55 3A 5C 50 72 6F 67 72 61 6D 44
{3835261} normal block at 0x0000021065CBAD40, 48 bytes long.
Data: <HOME=U:\ProgramD> 48 4F 4D 45 3D 55 3A 5C 50 72 6F 67 72 61 6D 44
{3835250} normal block at 0x0000021065CBA800, 48 bytes long.
Data: <TMP=U:\ProgramDa> 54 4D 50 3D 55 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835239} normal block at 0x0000021065CBA410, 48 bytes long.
Data: <TEMP=U:\ProgramD> 54 45 4D 50 3D 55 3A 5C 50 72 6F 67 72 61 6D 44
{3835228} normal block at 0x0000021065CBA9C0, 48 bytes long.
Data: <TMPDIR=U:\Progra> 54 4D 50 44 49 52 3D 55 3A 5C 50 72 6F 67 72 61
{3835197} normal block at 0x0000021067B07010, 64 bytes long.
Data: <PATH=U:\ProgramD> 50 41 54 48 3D 55 3A 5C 50 72 6F 67 72 61 6D 44
{3835186} normal block at 0x0000021067B1E2D0, 85 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) : {3835183} normal block at 0x0000021065C8F040, 8 bytes long.
Data: < f > 00 00 14 66 10 02 00 00
{3834570} normal block at 0x0000021067B1EEB0, 85 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833975} normal block at 0x0000021065C8EFF0, 8 bytes long.
Data: <0fÖe > 30 66 D6 65 10 02 00 00
..\zip\boinc_zip.cpp(122) : {319} normal block at 0x0000021065C824D0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{304} normal block at 0x0000021065C82B10, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{303} normal block at 0x0000021065C97580, 16 bytes long.
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{297} normal block at 0x0000021065C973F0, 16 bytes long.
Data: < Ée > 10 81 C9 65 10 02 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x0000021065C93610, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{295} normal block at 0x0000021065C97E40, 16 bytes long.
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{294} normal block at 0x0000021065C911F0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{293} normal block at 0x0000021065C97990, 16 bytes long.
Data: < Èe > 90 0C C8 65 10 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000021065C97530, 16 bytes long.
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{290} normal block at 0x0000021065C97620, 16 bytes long.
Data: <@ Èe > 40 0C C8 65 10 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000021065C974E0, 16 bytes long.
Data: < Èe > 18 0C C8 65 10 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000021065C971C0, 16 bytes long.
Data: <ð Èe > F0 0B C8 65 10 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000021065C97DF0, 16 bytes long.
Data: <È Èe > C8 0B C8 65 10 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000021065C914F0, 32 bytes long.
Data: <CUDA_DEVICE=1 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 31 00 50 55
{285} normal block at 0x0000021065C97030, 16 bytes long.
Data: <  Èe > A0 0B C8 65 10 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000021065C80BA0, 320 bytes long.
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{282} normal block at 0x0000021065C975D0, 16 bytes long.
Data: <È Ée > C8 80 C9 65 10 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000021065C90A10, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{280} normal block at 0x0000021065C97DA0, 16 bytes long.
Data: <  Ée > A0 80 C9 65 10 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000021065C90E30, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{278} normal block at 0x0000021065C97BC0, 16 bytes long.
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{277} normal block at 0x0000021065C96FE0, 16 bytes long.
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{275} normal block at 0x0000021065C97080, 16 bytes long.
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{274} normal block at 0x0000021065C97B70, 16 bytes long.
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{271} normal block at 0x0000021065C97D50, 16 bytes long.
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{270} normal block at 0x0000021065C935A0, 40 bytes long.
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{269} normal block at 0x0000021065C97120, 16 bytes long.
Data: < Ée > 00 7F C9 65 10 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000021065C97850, 16 bytes long.
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{267} normal block at 0x0000021065C906B0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{266} normal block at 0x0000021065C97300, 16 bytes long.
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{265} normal block at 0x0000021065C97EB0, 992 bytes long.
Data: < sÉe ° Ée > 00 73 C9 65 10 02 00 00 B0 06 C9 65 10 02 00 00
{101} normal block at 0x0000021065C90C50, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{100} normal block at 0x0000021065C8E5F0, 16 bytes long.
Data: <P;Ée > 50 3B C9 65 10 02 00 00 00 00 00 00 00 00 00 00
{99} normal block at 0x0000021065C93B50, 40 bytes long.
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{76} normal block at 0x0000021065C8EF00, 16 bytes long.
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{75} normal block at 0x0000021065C8F270, 16 bytes long.
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{74} normal block at 0x0000021065C8E460, 16 bytes long.
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{73} normal block at 0x0000021065C8E820, 16 bytes long.
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{72} normal block at 0x0000021065C8E640, 16 bytes long.
Data: <à Ä ö > E0 02 C4 7F F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x0000021065C8EBE0, 16 bytes long.
Data: < Ä ö > 10 04 C4 7F F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x0000021065C8ED70, 16 bytes long.
Data: <p Ä ö > 70 04 C4 7F F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x0000021065C8ECD0, 16 bytes long.
Data: < ÀÂ ö > 18 C0 C2 7F F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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