Task 38596155
| Name | TYK2_A06_A07_r0_4-QUICO_ATM_OFF23_NAGL_TYK2-0-4-RND7769_2 |
| Workunit | 31552144 |
| Created | 24 Mar 2026, 11:07:53 UTC |
| Sent | 24 Mar 2026, 11:07:57 UTC |
| Report deadline | 29 Mar 2026, 11:07:57 UTC |
| Received | 24 Mar 2026, 11:10:51 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 643002 |
| Run time | 1 min 1 sec |
| CPU time | 12 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 19,179.66 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 556.27 MB |
| Peak swap size | 12.60 GB |
| Peak disk usage | 1.42 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<message>
Det g�r inte att k�ra (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
12:08:50 (52612): wrapper (7.9.26016): starting
12:08:50 (52612): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A06_A07_0.pdb
QB_A06_A07_0.xml
QB_A06_A07.inpcrd
QB_A06_A07_input.yaml
QB_A06_A07.pdb
QB_A06_A07.prmtop
QB_A06_A07_sys.xml
run.bat
run.sh
12:08:51 (52612): Library/usr/bin/tar.exe exited; CPU time 0.000000
12:08:51 (52612): 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\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 'C:\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 "C:\ProgramData\BOINC\slots\1\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\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 "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\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
12:09:21 (52612): C:/Windows/system32/cmd.exe exited; CPU time 12.234375
12:09:21 (52612): app exit status: 0x16
12:09:21 (52612): called boinc_finish(195)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 726813 bytes.
Dumping objects ->
{3835431} normal block at 0x000002956BFD1640, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835420} normal block at 0x000002956BFD0C30, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835409} normal block at 0x000002956BFD11E0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835398} normal block at 0x000002956BFD15D0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835387} normal block at 0x000002956BFD0D80, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835356} normal block at 0x000002956C0D1600, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
..\api\boinc_api.cpp(309) : {3835343} normal block at 0x000002956A25FDA0, 8 bytes long.
Data: < xj• > 00 00 78 6A 95 02 00 00
{3833961} normal block at 0x000002956A25F800, 8 bytes long.
Data: < l• > 20 1E 12 6C 95 02 00 00
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000002956A24E110, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x000002956A249340, 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 0x000002956A25F3A0, 16 bytes long.
Data: <H–%j• > 48 96 25 6A 95 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000002956A25F350, 16 bytes long.
Data: < –%j• > 20 96 25 6A 95 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000002956A25AE90, 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 0x000002956A25FDF0, 16 bytes long.
Data: <ø•%j• > F8 95 25 6A 95 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000002956A25F1C0, 16 bytes long.
Data: <Е%j• > D0 95 25 6A 95 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000002956A25FD50, 16 bytes long.
Data: <¨•%j• > A8 95 25 6A 95 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000002956A25FC60, 16 bytes long.
Data: < •%j• > 80 95 25 6A 95 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000002956A25A5A0, 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 0x000002956A25FBC0, 16 bytes long.
Data: <X‡$j• > 58 87 24 6A 95 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000002956A25B730, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{286} normal block at 0x000002956A25FB70, 16 bytes long.
Data: <0‡$j• > 30 87 24 6A 95 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000002956A25FA30, 16 bytes long.
Data: < ‡$j• > 08 87 24 6A 95 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000002956A25FA80, 16 bytes long.
Data: <à†$j• > E0 86 24 6A 95 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000002956A25F2B0, 16 bytes long.
Data: <¸†$j• > B8 86 24 6A 95 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000002956A25F530, 16 bytes long.
Data: < †$j• > 90 86 24 6A 95 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000002956A25F9E0, 16 bytes long.
Data: <h†$j• > 68 86 24 6A 95 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000002956A25B610, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{278} normal block at 0x000002956A25F170, 16 bytes long.
Data: <@†$j• > 40 86 24 6A 95 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000002956A248640, 320 bytes long.
Data: <pñ%j• ¶%j• > 70 F1 25 6A 95 02 00 00 10 B6 25 6A 95 02 00 00
{276} normal block at 0x000002956A25F8A0, 16 bytes long.
Data: <`•%j• > 60 95 25 6A 95 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000002956A25F8F0, 16 bytes long.
Data: <8•%j• > 38 95 25 6A 95 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000002956A25B430, 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 0x000002956A25F7B0, 16 bytes long.
Data: < •%j• > 10 95 25 6A 95 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000002956A25B7F0, 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 0x000002956A25EF90, 16 bytes long.
Data: <X”%j• > 58 94 25 6A 95 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000002956A25F760, 16 bytes long.
Data: <0”%j• > 30 94 25 6A 95 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000002956A25F710, 16 bytes long.
Data: < ”%j• > 08 94 25 6A 95 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000002956A25F940, 16 bytes long.
Data: <à“%j• > E0 93 25 6A 95 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000002956A25F6C0, 16 bytes long.
Data: <¸“%j• > B8 93 25 6A 95 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000002956A25F580, 16 bytes long.
Data: < “%j• > 90 93 25 6A 95 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000002956A25F620, 16 bytes long.
Data: <ð¦%j• > F0 A6 25 6A 95 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000002956A25A6F0, 40 bytes long.
Data: < ö%j• l• > 20 F6 25 6A 95 02 00 00 00 16 0D 6C 95 02 00 00
{262} normal block at 0x000002956A25F490, 16 bytes long.
Data: <p“%j• > 70 93 25 6A 95 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000002956A25F850, 16 bytes long.
Data: <H“%j• > 48 93 25 6A 95 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000002956A25AE30, 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 0x000002956A25F5D0, 16 bytes long.
Data: < “%j• > 20 93 25 6A 95 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000002956A259320, 992 bytes long.
Data: <Ðõ%j• 0®%j• > D0 F5 25 6A 95 02 00 00 30 AE 25 6A 95 02 00 00
{94} normal block at 0x000002956A25B310, 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 0x000002956A24BBF0, 16 bytes long.
Data: <P¤%j• > 50 A4 25 6A 95 02 00 00 00 00 00 00 00 00 00 00
{92} normal block at 0x000002956A25A450, 40 bytes long.
Data: <ð»$j• ³%j• > F0 BB 24 6A 95 02 00 00 10 B3 25 6A 95 02 00 00
{71} normal block at 0x000002956A24BB00, 16 bytes long.
Data: < êÖ£÷ > 80 EA D6 A3 F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000002956A24C280, 16 bytes long.
Data: <@éÖ£÷ > 40 E9 D6 A3 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000002956A24C140, 16 bytes long.
Data: <øWÓ£÷ > F8 57 D3 A3 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000002956A24BAB0, 16 bytes long.
Data: <ØWÓ£÷ > D8 57 D3 A3 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000002956A24C0F0, 16 bytes long.
Data: <P Ó£÷ > 50 04 D3 A3 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000002956A24BA10, 16 bytes long.
Data: <0 Ó£÷ > 30 04 D3 A3 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000002956A24B9C0, 16 bytes long.
Data: <à Ó£÷ > E0 02 D3 A3 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000002956A24B970, 16 bytes long.
Data: < Ó£÷ > 10 04 D3 A3 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000002956A24C0A0, 16 bytes long.
Data: <p Ó£÷ > 70 04 D3 A3 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000002956A24BA60, 16 bytes long.
Data: < ÀÑ£÷ > 18 C0 D1 A3 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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