Task 38627864
| Name | cdk8_A16_A31_r0_3-QUICO_ATM_GAFF2_NAGL_cdk8-0-6-RND5384_2 |
| Workunit | 31577308 |
| Created | 24 Apr 2026, 13:49:53 UTC |
| Sent | 24 Apr 2026, 13:50:03 UTC |
| Report deadline | 29 Apr 2026, 13:50:03 UTC |
| Received | 24 Apr 2026, 14:00:42 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 639237 |
| Run time | 8 min 18 sec |
| CPU time | 7 min 58 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 29,330.91 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 786.48 MB |
| Peak swap size | 10.12 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>
08:51:08 (9708): wrapper (7.9.26016): starting
08:51:08 (9708): 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
08:51:10 (9708): Library/usr/bin/tar.exe exited; CPU time 0.000000
08:51:10 (9708): 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 'D:\BOINCData\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 'D:\BOINCData\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 "D:\BOINCData\slots\0\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "D:\BOINCData\slots\0\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "D:\BOINCData\slots\0\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "D:\BOINCData\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "D:\BOINCData\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "D:\BOINCData\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 212, in _update_replica
pot = job['openmm_worker'].get_energy()
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "D:\BOINCData\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "D:\BOINCData\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "D:\BOINCData\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
08:58:56 (9708): C:/Windows/system32/cmd.exe exited; CPU time 478.125000
08:58:56 (9708): app exit status: 0x16
08:58:56 (9708): called boinc_finish(195)
0 bytes in 0 Free Blocks.
380 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: 6254165 bytes.
Dumping objects ->
{3835219} normal block at 0x000001D42AD25450, 48 bytes long.
Data: <PATH=D:\BOINCDat> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 44 61 74
{3835208} normal block at 0x000001D42CA98AC0, 32 bytes long.
Data: <HOME=D:\BOINCDat> 48 4F 4D 45 3D 44 3A 5C 42 4F 49 4E 43 44 61 74
{3835197} normal block at 0x000001D42CA98FA0, 32 bytes long.
Data: <TMP=D:\BOINCData> 54 4D 50 3D 44 3A 5C 42 4F 49 4E 43 44 61 74 61
{3835186} normal block at 0x000001D42CA98A00, 32 bytes long.
Data: <TEMP=D:\BOINCDat> 54 45 4D 50 3D 44 3A 5C 42 4F 49 4E 43 44 61 74
{3835175} normal block at 0x000001D42CA98F40, 32 bytes long.
Data: <TMPDIR=D:\BOINCD> 54 4D 50 44 49 52 3D 44 3A 5C 42 4F 49 4E 43 44
{3835144} normal block at 0x000001D42AD251B0, 48 bytes long.
Data: <PATH=D:\BOINCDat> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 44 61 74
{3835133} normal block at 0x000001D42CA60020, 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) : {3835130} normal block at 0x000001D42AD1D910, 8 bytes long.
Data: < Í*Ô > 00 00 CD 2A D4 01 00 00
{3834534} normal block at 0x000001D42CA60DE0, 102 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833957} normal block at 0x000001D42AD1DF00, 8 bytes long.
Data: <`çß*Ô > 60 E7 DF 2A D4 01 00 00
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001D42AD109E0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001D42AD12520, 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 0x000001D42AD26120, 16 bytes long.
Data: <èmÒ*Ô > E8 6D D2 2A D4 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001D42AD26580, 16 bytes long.
Data: <ÀmÒ*Ô > C0 6D D2 2A D4 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001D42AD215F0, 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 0x000001D42AD26170, 16 bytes long.
Data: < mÒ*Ô > 98 6D D2 2A D4 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001D42AD25AE0, 16 bytes long.
Data: <pmÒ*Ô > 70 6D D2 2A D4 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001D42AD25D60, 16 bytes long.
Data: <HmÒ*Ô > 48 6D D2 2A D4 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001D42AD25A90, 16 bytes long.
Data: < mÒ*Ô > 20 6D D2 2A D4 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001D42AD24F80, 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 0x000001D42AD260D0, 16 bytes long.
Data: <èWÒ*Ô > E8 57 D2 2A D4 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001D42AD20F90, 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 0x000001D42AD26030, 16 bytes long.
Data: <ÀWÒ*Ô > C0 57 D2 2A D4 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001D42AD26620, 16 bytes long.
Data: < WÒ*Ô > 98 57 D2 2A D4 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001D42AD259F0, 16 bytes long.
Data: <pWÒ*Ô > 70 57 D2 2A D4 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001D42AD25FE0, 16 bytes long.
Data: <HWÒ*Ô > 48 57 D2 2A D4 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001D42AD26440, 16 bytes long.
Data: < WÒ*Ô > 20 57 D2 2A D4 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001D42AD25B30, 16 bytes long.
Data: <øVÒ*Ô > F8 56 D2 2A D4 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001D42AD217D0, 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 0x000001D42AD25F40, 16 bytes long.
Data: <ÐVÒ*Ô > D0 56 D2 2A D4 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001D42AD256D0, 320 bytes long.
Data: <@_Ò*Ô Ð Ò*Ô > 40 5F D2 2A D4 01 00 00 D0 17 D2 2A D4 01 00 00
{274} normal block at 0x000001D42AD265D0, 16 bytes long.
Data: < mÒ*Ô > 00 6D D2 2A D4 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001D42AD26710, 16 bytes long.
Data: <ØlÒ*Ô > D8 6C D2 2A D4 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001D42AD20D50, 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 0x000001D42AD26800, 16 bytes long.
Data: <°lÒ*Ô > B0 6C D2 2A D4 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001D42AD216B0, 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 0x000001D42AD262B0, 16 bytes long.
Data: <økÒ*Ô > F8 6B D2 2A D4 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001D42AD26760, 16 bytes long.
Data: <ÐkÒ*Ô > D0 6B D2 2A D4 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001D42AD25A40, 16 bytes long.
Data: <¨kÒ*Ô > A8 6B D2 2A D4 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001D42AD25E50, 16 bytes long.
Data: < kÒ*Ô > 80 6B D2 2A D4 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001D42AD25F90, 16 bytes long.
Data: <XkÒ*Ô > 58 6B D2 2A D4 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001D42AD259A0, 16 bytes long.
Data: <0kÒ*Ô > 30 6B D2 2A D4 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001D42AD26080, 16 bytes long.
Data: < OÒ*Ô > 10 4F D2 2A D4 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001D42AD24F10, 40 bytes long.
Data: < `Ò*Ô °QÒ*Ô > 80 60 D2 2A D4 01 00 00 B0 51 D2 2A D4 01 00 00
{260} normal block at 0x000001D42AD26530, 16 bytes long.
Data: < kÒ*Ô > 10 6B D2 2A D4 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001D42AD25EF0, 16 bytes long.
Data: <èjÒ*Ô > E8 6A D2 2A D4 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001D42AD21590, 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 0x000001D42AD26260, 16 bytes long.
Data: <ÀjÒ*Ô > C0 6A D2 2A D4 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000001D42AD26AC0, 992 bytes long.
Data: <`bÒ*Ô Ò*Ô > 60 62 D2 2A D4 01 00 00 90 15 D2 2A D4 01 00 00
{92} normal block at 0x000001D42AD21470, 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 0x000001D42AD1DAA0, 16 bytes long.
Data: <ÀðÐ*Ô > C0 F0 D0 2A D4 01 00 00 00 00 00 00 00 00 00 00
{90} normal block at 0x000001D42AD0F0C0, 40 bytes long.
Data: < ÚÑ*Ô p Ò*Ô > A0 DA D1 2A D4 01 00 00 70 14 D2 2A D4 01 00 00
{69} normal block at 0x000001D42AD1DC80, 16 bytes long.
Data: < ê´ ö > 80 EA B4 0C F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001D42AD1D870, 16 bytes long.
Data: <@é´ ö > 40 E9 B4 0C F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001D42AD1E220, 16 bytes long.
Data: <øW± ö > F8 57 B1 0C F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001D42AD1DB90, 16 bytes long.
Data: <ØW± ö > D8 57 B1 0C F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001D42AD1DE10, 16 bytes long.
Data: <P ± ö > 50 04 B1 0C F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001D42AD1D730, 16 bytes long.
Data: <0 ± ö > 30 04 B1 0C F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001D42AD1E2C0, 16 bytes long.
Data: <à ± ö > E0 02 B1 0C F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001D42AD1DC30, 16 bytes long.
Data: < ± ö > 10 04 B1 0C F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001D42AD1DEB0, 16 bytes long.
Data: <p ± ö > 70 04 B1 0C F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001D42AD1D8C0, 16 bytes long.
Data: < À¯ ö > 18 C0 AF 0C F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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