Task 38596055
| Name | TYK2_A08_A03_r0_5-QUICO_ATM_OFF23_NAGL_TYK2-0-4-RND1329_0 |
| Workunit | 31552150 |
| Created | 24 Mar 2026, 11:00:42 UTC |
| Sent | 24 Mar 2026, 11:00:50 UTC |
| Report deadline | 29 Mar 2026, 11:00:50 UTC |
| Received | 24 Mar 2026, 11:07:57 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 7 sec |
| CPU time | 17 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 | 535.68 MB |
| Peak swap size | 12.54 GB |
| Peak disk usage | 1.44 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>
12:03:12 (42512): wrapper (7.9.26016): starting
12:03:12 (42512): 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
12:03:13 (42512): Library/usr/bin/tar.exe exited; CPU time 0.000000
12:03:13 (42512): 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
12:03:50 (42512): C:/Windows/system32/cmd.exe exited; CPU time 17.187500
12:03:50 (42512): app exit status: 0x16
12:03:50 (42512): 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: 903607 bytes.
Dumping objects ->
{3835431} normal block at 0x000001B283FC0D80, 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 0x000001B283FC12C0, 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 0x000001B283FC1640, 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 0x000001B283FC0ED0, 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 0x000001B283FC0FB0, 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 0x000001B2840BDA00, 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 0x000001B28234F350, 8 bytes long.
Data: < –‚² > 00 00 96 82 B2 01 00 00
{3833961} normal block at 0x000001B28234F940, 8 bytes long.
Data: < „² > 20 1E 11 84 B2 01 00 00
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000001B28233DAD0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x000001B282339100, 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 0x000001B28234FC10, 16 bytes long.
Data: <H–4‚² > 48 96 34 82 B2 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001B28234F260, 16 bytes long.
Data: < –4‚² > 20 96 34 82 B2 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001B28234A9B0, 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 0x000001B28234F080, 16 bytes long.
Data: <ø•4‚² > F8 95 34 82 B2 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001B28234F030, 16 bytes long.
Data: <Е4‚² > D0 95 34 82 B2 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001B28234EFE0, 16 bytes long.
Data: <¨•4‚² > A8 95 34 82 B2 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001B28234EF90, 16 bytes long.
Data: < •4‚² > 80 95 34 82 B2 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001B28234A300, 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 0x000001B28234F800, 16 bytes long.
Data: <X‡3‚² > 58 87 33 82 B2 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001B28234AF50, 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 0x000001B28234FBC0, 16 bytes long.
Data: <0‡3‚² > 30 87 33 82 B2 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001B28234FDA0, 16 bytes long.
Data: < ‡3‚² > 08 87 33 82 B2 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001B28234F490, 16 bytes long.
Data: <à†3‚² > E0 86 33 82 B2 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001B28234F3F0, 16 bytes long.
Data: <¸†3‚² > B8 86 33 82 B2 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001B28234FB70, 16 bytes long.
Data: < †3‚² > 90 86 33 82 B2 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001B28234F670, 16 bytes long.
Data: <h†3‚² > 68 86 33 82 B2 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001B28234B370, 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 0x000001B28234FAD0, 16 bytes long.
Data: <@†3‚² > 40 86 33 82 B2 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001B282338640, 320 bytes long.
Data: <Ðú4‚² p³4‚² > D0 FA 34 82 B2 01 00 00 70 B3 34 82 B2 01 00 00
{276} normal block at 0x000001B28234FA30, 16 bytes long.
Data: <`•4‚² > 60 95 34 82 B2 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001B28234FCB0, 16 bytes long.
Data: <8•4‚² > 38 95 34 82 B2 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001B28234B3D0, 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 0x000001B28234F760, 16 bytes long.
Data: < •4‚² > 10 95 34 82 B2 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001B28234B070, 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 0x000001B28234F5D0, 16 bytes long.
Data: <X”4‚² > 58 94 34 82 B2 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001B28234F620, 16 bytes long.
Data: <0”4‚² > 30 94 34 82 B2 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001B28234EF40, 16 bytes long.
Data: < ”4‚² > 08 94 34 82 B2 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001B28234FD00, 16 bytes long.
Data: <à“4‚² > E0 93 34 82 B2 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001B28234F7B0, 16 bytes long.
Data: <¸“4‚² > B8 93 34 82 B2 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001B28234FB20, 16 bytes long.
Data: < “4‚² > 90 93 34 82 B2 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001B28234F120, 16 bytes long.
Data: < ¦4‚² > 10 A6 34 82 B2 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001B28234A610, 40 bytes long.
Data: < ñ4‚² Ú „² > 20 F1 34 82 B2 01 00 00 00 DA 0B 84 B2 01 00 00
{262} normal block at 0x000001B28234F530, 16 bytes long.
Data: <p“4‚² > 70 93 34 82 B2 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001B28234F4E0, 16 bytes long.
Data: <H“4‚² > 48 93 34 82 B2 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001B28234B010, 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 0x000001B28234F6C0, 16 bytes long.
Data: < “4‚² > 20 93 34 82 B2 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001B282349320, 992 bytes long.
Data: <Àö4‚² °4‚² > C0 F6 34 82 B2 01 00 00 10 B0 34 82 B2 01 00 00
{94} normal block at 0x000001B28234B1F0, 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 0x000001B28233BAD0, 16 bytes long.
Data: < ¥4‚² > A0 A5 34 82 B2 01 00 00 00 00 00 00 00 00 00 00
{92} normal block at 0x000001B28234A5A0, 40 bytes long.
Data: <к3‚² ð±4‚² > D0 BA 33 82 B2 01 00 00 F0 B1 34 82 B2 01 00 00
{71} normal block at 0x000001B28233BA80, 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 0x000001B28233B800, 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 0x000001B28233B8A0, 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 0x000001B28233BA30, 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 0x000001B28233B7B0, 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 0x000001B28233B760, 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 0x000001B28233B850, 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 0x000001B28233BF80, 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 0x000001B28233B1C0, 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 0x000001B28233BF30, 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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