Task 38627408
| Name | cdk8_A26_A32_r0_1-QUICO_ATM_GAFF2_NAGL_cdk8-0-6-RND6484_0 |
| Workunit | 31577393 |
| Created | 24 Apr 2026, 11:51:16 UTC |
| Sent | 24 Apr 2026, 12:15:33 UTC |
| Report deadline | 29 Apr 2026, 12:15:33 UTC |
| Received | 25 Apr 2026, 4:49:53 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 603318 |
| Run time | 12 min 47 sec |
| CPU time | 12 min 25 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 21,735.13 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 823.91 MB |
| Peak swap size | 13.14 GB |
| Peak disk usage | 2.82 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
00:35:58 (119124): wrapper (7.9.26016): starting
00:35:58 (119124): 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
00:35:59 (119124): Library/usr/bin/tar.exe exited; CPU time 0.000000
00:35:59 (119124): 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\0\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\0\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\0\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\0\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\0\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\0\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
00:48:02 (119124): C:/Windows/system32/cmd.exe exited; CPU time 745.203125
00:48:02 (119124): app exit status: 0x16
00:48:02 (119124): 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: 18334652 bytes.
Dumping objects ->
{3835234} normal block at 0x0000023296FDDC70, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835223} normal block at 0x0000023296FDDB90, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835212} normal block at 0x0000023296FDDC00, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835201} normal block at 0x00000232952A0770, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835190} normal block at 0x00000232952A0690, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835159} normal block at 0x0000023297025A80, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835148} normal block at 0x000002329703DE80, 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) : {3835145} normal block at 0x000002329529A970, 8 bytes long.
Data: < $•2 > 00 00 24 95 32 02 00 00
{3834541} normal block at 0x000002329703D840, 85 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833961} normal block at 0x000002329529A920, 8 bytes long.
Data: <À×(•2 > C0 D7 28 95 32 02 00 00
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x0000023295290CF0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x0000023295291940, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{296} normal block at 0x00000232952A57B0, 16 bytes long.
Data: <èe*•2 > E8 65 2A 95 32 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x00000232952A5710, 16 bytes long.
Data: <Àe*•2 > C0 65 2A 95 32 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x00000232952A1850, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{293} normal block at 0x00000232952A5760, 16 bytes long.
Data: < e*•2 > 98 65 2A 95 32 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x00000232952A5530, 16 bytes long.
Data: <pe*•2 > 70 65 2A 95 32 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x00000232952A5620, 16 bytes long.
Data: <He*•2 > 48 65 2A 95 32 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x00000232952A53A0, 16 bytes long.
Data: < e*•2 > 20 65 2A 95 32 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x00000232952A0850, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{288} normal block at 0x00000232952A55D0, 16 bytes long.
Data: < ó(•2 > 18 F3 28 95 32 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x00000232952A16D0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{286} normal block at 0x00000232952A6250, 16 bytes long.
Data: <ðò(•2 > F0 F2 28 95 32 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x00000232952A5800, 16 bytes long.
Data: <Èò(•2 > C8 F2 28 95 32 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x00000232952A6160, 16 bytes long.
Data: < ò(•2 > A0 F2 28 95 32 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x00000232952A5E90, 16 bytes long.
Data: <xò(•2 > 78 F2 28 95 32 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x00000232952A5B70, 16 bytes long.
Data: <Pò(•2 > 50 F2 28 95 32 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x00000232952A5940, 16 bytes long.
Data: <(ò(•2 > 28 F2 28 95 32 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x00000232952A1610, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{278} normal block at 0x00000232952A6110, 16 bytes long.
Data: < ò(•2 > 00 F2 28 95 32 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000002329528F200, 320 bytes long.
Data: < a*•2 *•2 > 10 61 2A 95 32 02 00 00 10 16 2A 95 32 02 00 00
{276} normal block at 0x00000232952A5850, 16 bytes long.
Data: < e*•2 > 00 65 2A 95 32 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x00000232952A5580, 16 bytes long.
Data: <Ød*•2 > D8 64 2A 95 32 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x00000232952A1070, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{273} normal block at 0x00000232952A5E40, 16 bytes long.
Data: <°d*•2 > B0 64 2A 95 32 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x00000232952A0AD0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{271} normal block at 0x00000232952A58A0, 16 bytes long.
Data: <øc*•2 > F8 63 2A 95 32 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x00000232952A5D00, 16 bytes long.
Data: <Ðc*•2 > D0 63 2A 95 32 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x00000232952A5EE0, 16 bytes long.
Data: <¨c*•2 > A8 63 2A 95 32 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x00000232952A5DF0, 16 bytes long.
Data: < c*•2 > 80 63 2A 95 32 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x00000232952A6020, 16 bytes long.
Data: <Xc*•2 > 58 63 2A 95 32 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x00000232952A5440, 16 bytes long.
Data: <0c*•2 > 30 63 2A 95 32 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x00000232952A53F0, 16 bytes long.
Data: <Ð *•2 > D0 04 2A 95 32 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x00000232952A04D0, 40 bytes long.
Data: <ðS*•2 Z —2 > F0 53 2A 95 32 02 00 00 80 5A 02 97 32 02 00 00
{262} normal block at 0x00000232952A5DA0, 16 bytes long.
Data: < c*•2 > 10 63 2A 95 32 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x00000232952A5A80, 16 bytes long.
Data: <èb*•2 > E8 62 2A 95 32 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x00000232952A15B0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{259} normal block at 0x00000232952A5CB0, 16 bytes long.
Data: <Àb*•2 > C0 62 2A 95 32 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x00000232952A62C0, 992 bytes long.
Data: <°\*•2 ° *•2 > B0 5C 2A 95 32 02 00 00 B0 15 2A 95 32 02 00 00
{94} normal block at 0x00000232952A0C50, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{93} normal block at 0x000002329529A740, 16 bytes long.
Data: <à *•2 > E0 07 2A 95 32 02 00 00 00 00 00 00 00 00 00 00
{92} normal block at 0x00000232952A07E0, 40 bytes long.
Data: <@§)•2 P *•2 > 40 A7 29 95 32 02 00 00 50 0C 2A 95 32 02 00 00
{71} normal block at 0x000002329529B280, 16 bytes long.
Data: < êHq÷ > 80 EA 48 71 F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000002329529AD80, 16 bytes long.
Data: <@éHq÷ > 40 E9 48 71 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000002329529AE20, 16 bytes long.
Data: <øWEq÷ > F8 57 45 71 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000002329529B230, 16 bytes long.
Data: <ØWEq÷ > D8 57 45 71 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000002329529A8D0, 16 bytes long.
Data: <P Eq÷ > 50 04 45 71 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000002329529B050, 16 bytes long.
Data: <0 Eq÷ > 30 04 45 71 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000002329529AC40, 16 bytes long.
Data: <à Eq÷ > E0 02 45 71 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000002329529AD30, 16 bytes long.
Data: < Eq÷ > 10 04 45 71 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000002329529A4C0, 16 bytes long.
Data: <p Eq÷ > 70 04 45 71 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000002329529B0A0, 16 bytes long.
Data: < ÀCq÷ > 18 C0 43 71 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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