Task 38627704
| Name | cdk8_A26_A32_r0_3-QUICO_ATM_GAFF2_NAGL_cdk8-0-6-RND5802_3 |
| Workunit | 31577395 |
| Created | 24 Apr 2026, 12:57:06 UTC |
| Sent | 24 Apr 2026, 12:57:23 UTC |
| Report deadline | 29 Apr 2026, 12:57:23 UTC |
| Received | 24 Apr 2026, 13:47:49 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 648207 |
| Run time | 16 min 39 sec |
| CPU time | 13 min 1 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 19,476.41 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 798.49 MB |
| Peak swap size | 7.07 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>
16:30:49 (46908): wrapper (7.9.26016): starting
16:30:49 (46908): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A26_A32_0.pdb
QB_A26_A32_0.xml
QB_A26_A32.inpcrd
QB_A26_A32_input.yaml
QB_A26_A32.pdb
QB_A26_A32.prmtop
QB_A26_A32_sys.xml
run.bat
run.sh
16:30:52 (46908): Library/usr/bin/tar.exe exited; CPU time 0.015625
16:30:52 (46908): 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
16:46:19 (46908): C:/Windows/system32/cmd.exe exited; CPU time 781.593750
16:46:19 (46908): app exit status: 0x16
16:46:19 (46908): 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: 21493421 bytes.
Dumping objects ->
{3835313} normal block at 0x0000029F7176B6E0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835302} normal block at 0x0000029F7176B830, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835291} normal block at 0x0000029F7176B750, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835280} normal block at 0x0000029F7176B7C0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835269} normal block at 0x0000029F7176BC90, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835238} normal block at 0x0000029F735053C0, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835227} normal block at 0x0000029F734C0220, 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) : {3835224} normal block at 0x0000029F7173B780, 8 bytes long.
Data: < ÆqŸ > 00 00 C6 71 9F 02 00 00
{3834592} normal block at 0x0000029F734C0430, 102 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833978} normal block at 0x0000029F7173AF60, 8 bytes long.
Data: < USsŸ > 00 55 53 73 9F 02 00 00
..\zip\boinc_zip.cpp(122) : {318} normal block at 0x0000029F71731930, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{303} normal block at 0x0000029F71731F00, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{302} normal block at 0x0000029F717462E0, 16 bytes long.
Data: <¨rtqŸ > A8 72 74 71 9F 02 00 00 00 00 00 00 00 00 00 00
{301} normal block at 0x0000029F71746010, 16 bytes long.
Data: < rtqŸ > 80 72 74 71 9F 02 00 00 00 00 00 00 00 00 00 00
{300} normal block at 0x0000029F71740650, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{299} normal block at 0x0000029F71745FC0, 16 bytes long.
Data: <XrtqŸ > 58 72 74 71 9F 02 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x0000029F71746240, 16 bytes long.
Data: <0rtqŸ > 30 72 74 71 9F 02 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x0000029F71746DD0, 16 bytes long.
Data: < rtqŸ > 08 72 74 71 9F 02 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x0000029F71746510, 16 bytes long.
Data: <àqtqŸ > E0 71 74 71 9F 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x0000029F71740C50, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{294} normal block at 0x0000029F71746420, 16 bytes long.
Data: <øërqŸ > F8 EB 72 71 9F 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000029F7173FD50, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{292} normal block at 0x0000029F71746380, 16 bytes long.
Data: <ÐërqŸ > D0 EB 72 71 9F 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000029F71746150, 16 bytes long.
Data: <¨ërqŸ > A8 EB 72 71 9F 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000029F71746A10, 16 bytes long.
Data: < ërqŸ > 80 EB 72 71 9F 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000029F71746920, 16 bytes long.
Data: <XërqŸ > 58 EB 72 71 9F 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000029F717463D0, 16 bytes long.
Data: <0ërqŸ > 30 EB 72 71 9F 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000029F71746EC0, 16 bytes long.
Data: < ërqŸ > 08 EB 72 71 9F 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000029F71740770, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{284} normal block at 0x0000029F717468D0, 16 bytes long.
Data: <àêrqŸ > E0 EA 72 71 9F 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000029F7172EAE0, 320 bytes long.
Data: <ÐhtqŸ p tqŸ > D0 68 74 71 9F 02 00 00 70 07 74 71 9F 02 00 00
{282} normal block at 0x0000029F71746C40, 16 bytes long.
Data: <ÀqtqŸ > C0 71 74 71 9F 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000029F71746D30, 16 bytes long.
Data: < qtqŸ > 98 71 74 71 9F 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000029F71740AD0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{279} normal block at 0x0000029F71746BF0, 16 bytes long.
Data: <pqtqŸ > 70 71 74 71 9F 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000029F7173FED0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{277} normal block at 0x0000029F71746B50, 16 bytes long.
Data: <¸ptqŸ > B8 70 74 71 9F 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000029F71746F10, 16 bytes long.
Data: < ptqŸ > 90 70 74 71 9F 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000029F71746CE0, 16 bytes long.
Data: <hptqŸ > 68 70 74 71 9F 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000029F71746880, 16 bytes long.
Data: <@ptqŸ > 40 70 74 71 9F 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000029F717466F0, 16 bytes long.
Data: < ptqŸ > 18 70 74 71 9F 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000029F71746100, 16 bytes long.
Data: <ðotqŸ > F0 6F 74 71 9F 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000029F717465B0, 16 bytes long.
Data: <à tqŸ > E0 0B 74 71 9F 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000029F71740BE0, 40 bytes long.
Data: <°etqŸ ÀSPsŸ > B0 65 74 71 9F 02 00 00 C0 53 50 73 9F 02 00 00
{268} normal block at 0x0000029F717460B0, 16 bytes long.
Data: <ÐotqŸ > D0 6F 74 71 9F 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000029F717466A0, 16 bytes long.
Data: <¨otqŸ > A8 6F 74 71 9F 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000029F71740A10, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{265} normal block at 0x0000029F71746830, 16 bytes long.
Data: < otqŸ > 80 6F 74 71 9F 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000029F71746F80, 992 bytes long.
Data: <0htqŸ tqŸ > 30 68 74 71 9F 02 00 00 10 0A 74 71 9F 02 00 00
{100} normal block at 0x0000029F717408F0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{99} normal block at 0x0000029F7173B5A0, 16 bytes long.
Data: <` tqŸ > 60 0F 74 71 9F 02 00 00 00 00 00 00 00 00 00 00
{98} normal block at 0x0000029F71740F60, 40 bytes long.
Data: < µsqŸ ð tqŸ > A0 B5 73 71 9F 02 00 00 F0 08 74 71 9F 02 00 00
{77} normal block at 0x0000029F7173BB40, 16 bytes long.
Data: < ê4~÷ > 80 EA 34 7E F7 7F 00 00 00 00 00 00 00 00 00 00
{76} normal block at 0x0000029F7173ACE0, 16 bytes long.
Data: <@é4~÷ > 40 E9 34 7E F7 7F 00 00 00 00 00 00 00 00 00 00
{75} normal block at 0x0000029F7173B9B0, 16 bytes long.
Data: <øW1~÷ > F8 57 31 7E F7 7F 00 00 00 00 00 00 00 00 00 00
{74} normal block at 0x0000029F7173B4B0, 16 bytes long.
Data: <ØW1~÷ > D8 57 31 7E F7 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x0000029F7173B320, 16 bytes long.
Data: <P 1~÷ > 50 04 31 7E F7 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x0000029F7173AF10, 16 bytes long.
Data: <0 1~÷ > 30 04 31 7E F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x0000029F7173B730, 16 bytes long.
Data: <à 1~÷ > E0 02 31 7E F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x0000029F7173B2D0, 16 bytes long.
Data: < 1~÷ > 10 04 31 7E F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x0000029F7173AC90, 16 bytes long.
Data: <p 1~÷ > 70 04 31 7E F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000029F7173AEC0, 16 bytes long.
Data: < À/~÷ > 18 C0 2F 7E F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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