Task 38612054
| Name | tnks2_A05_A13_r0_3-QUICO_ATM_GAFF2_NAGL_TNKS2-5-6-RND8607_0 |
| Workunit | 31564704 |
| Created | 16 Apr 2026, 2:38:04 UTC |
| Sent | 16 Apr 2026, 2:38:14 UTC |
| Report deadline | 21 Apr 2026, 2:38:14 UTC |
| Received | 16 Apr 2026, 16:50:50 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 651946 |
| Run time | 3 hours 31 min 35 sec |
| CPU time | 3 hours 11 min 23 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 29,676.52 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 575.73 MB |
| Peak swap size | 12.80 GB |
| Peak disk usage | 2.95 GB |
Stderr output
<core_client_version>8.2.4</core_client_version>
<![CDATA[
<message>
Das Betriebssystem kann (null) nicht ausf�hren.
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
15:18:39 (29188): wrapper (7.9.26016): starting
15:18:39 (29188): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A05_A13_0.pdb
QB_A05_A13_0.xml
QB_A05_A13.inpcrd
QB_A05_A13_input.yaml
QB_A05_A13.pdb
QB_A05_A13.prmtop
QB_A05_A13_sys.xml
run.bat
run.sh
15:18:40 (29188): Library/usr/bin/tar.exe exited; CPU time 0.000000
15:18:40 (29188): 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:\Boinc\005\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:\Boinc\005\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:\Boinc\005\slots\0\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "c:\Boinc\005\slots\0\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "c:\Boinc\005\slots\0\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "c:\Boinc\005\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "c:\Boinc\005\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "c:\Boinc\005\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 212, in _update_replica
pot = job['openmm_worker'].get_energy()
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "c:\Boinc\005\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "c:\Boinc\005\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "c:\Boinc\005\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
18:49:27 (29188): C:/Windows/system32/cmd.exe exited; CPU time 11483.640625
18:49:27 (29188): app exit status: 0x16
18:49:27 (29188): called boinc_finish(195)
0 bytes in 0 Free Blocks.
456 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: 405821131 bytes.
Dumping objects ->
{3835554} normal block at 0x000002271F0008F0, 48 bytes long.
Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30
{3835543} normal block at 0x0000022720DDFF70, 32 bytes long.
Data: <HOME=c:\boinc\00> 48 4F 4D 45 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30
{3835532} normal block at 0x0000022720DDF430, 32 bytes long.
Data: <TMP=c:\boinc\005> 54 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 35
{3835521} normal block at 0x0000022720DDFC70, 32 bytes long.
Data: <TEMP=c:\boinc\00> 54 45 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30
{3835510} normal block at 0x0000022720DE0870, 32 bytes long.
Data: <TMPDIR=c:\boinc\> 54 4D 50 44 49 52 3D 63 3A 5C 62 6F 69 6E 63 5C
{3835479} normal block at 0x000002271F000340, 48 bytes long.
Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30
{3835468} normal block at 0x000002271F06A570, 140 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) : {3835465} normal block at 0x000002271EFFD610, 8 bytes long.
Data: < N ' > 00 00 4E 1F 27 02 00 00
{3834689} normal block at 0x000002271F06A230, 140 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 0x000002271EFFD250, 8 bytes long.
Data: < ×þ ' > 80 D7 FE 1E 27 02 00 00
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000002271EFF1070, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x000002271EFF2710, 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 0x000002271F005D50, 16 bytes long.
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{295} normal block at 0x000002271F005A30, 16 bytes long.
Data: < f ' > 10 66 00 1F 27 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000002271F000E80, 32 bytes long.
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{293} normal block at 0x000002271F005760, 16 bytes long.
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{292} normal block at 0x000002271F006110, 16 bytes long.
Data: <Àe ' > C0 65 00 1F 27 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000002271F0059E0, 16 bytes long.
Data: < e ' > 98 65 00 1F 27 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000002271F0062A0, 16 bytes long.
Data: <pe ' > 70 65 00 1F 27 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000002271F000500, 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 0x000002271F005670, 16 bytes long.
Data: <¸ ÿ ' > B8 07 FF 1E 27 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000002271F000C40, 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 0x000002271F005CB0, 16 bytes long.
Data: < ÿ ' > 90 07 FF 1E 27 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000002271F005490, 16 bytes long.
Data: <h ÿ ' > 68 07 FF 1E 27 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000002271F005710, 16 bytes long.
Data: <@ ÿ ' > 40 07 FF 1E 27 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000002271F005DF0, 16 bytes long.
Data: < ÿ ' > 18 07 FF 1E 27 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000002271F005990, 16 bytes long.
Data: <ð ÿ ' > F0 06 FF 1E 27 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000002271F006070, 16 bytes long.
Data: <È ÿ ' > C8 06 FF 1E 27 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000002271F000BE0, 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 0x000002271F005940, 16 bytes long.
Data: <  ÿ ' > A0 06 FF 1E 27 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000002271EFF06A0, 320 bytes long.
Data: <@Y ' à ' > 40 59 00 1F 27 02 00 00 E0 0B 00 1F 27 02 00 00
{276} normal block at 0x000002271F005350, 16 bytes long.
Data: <Pe ' > 50 65 00 1F 27 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000002271F0060C0, 16 bytes long.
Data: <(e ' > 28 65 00 1F 27 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000002271F001840, 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 0x000002271F0053F0, 16 bytes long.
Data: < e ' > 00 65 00 1F 27 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000002271F000B80, 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 0x000002271F005440, 16 bytes long.
Data: <Hd ' > 48 64 00 1F 27 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000002271F006020, 16 bytes long.
Data: < d ' > 20 64 00 1F 27 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000002271F005F80, 16 bytes long.
Data: <øc ' > F8 63 00 1F 27 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000002271F005800, 16 bytes long.
Data: <Ðc ' > D0 63 00 1F 27 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000002271F0058A0, 16 bytes long.
Data: <¨c ' > A8 63 00 1F 27 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000002271F005BC0, 16 bytes long.
Data: < c ' > 80 63 00 1F 27 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000002271F005D00, 16 bytes long.
Data: <P ' > 50 06 00 1F 27 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000002271F000650, 40 bytes long.
Data: < ] ' @ ' > 00 5D 00 1F 27 02 00 00 40 03 00 1F 27 02 00 00
{262} normal block at 0x000002271F005FD0, 16 bytes long.
Data: <`c ' > 60 63 00 1F 27 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000002271F005620, 16 bytes long.
Data: <8c ' > 38 63 00 1F 27 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000002271F0016C0, 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 0x000002271F005850, 16 bytes long.
Data: < c ' > 10 63 00 1F 27 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000002271F006310, 992 bytes long.
Data: <PX ' À ' > 50 58 00 1F 27 02 00 00 C0 16 00 1F 27 02 00 00
{94} normal block at 0x000002271F000E20, 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 0x000002271EFFD2A0, 16 bytes long.
Data: <påþ ' > 70 E5 FE 1E 27 02 00 00 00 00 00 00 00 00 00 00
{92} normal block at 0x000002271EFEE570, 40 bytes long.
Data: < Òÿ ' ' > A0 D2 FF 1E 27 02 00 00 20 0E 00 1F 27 02 00 00
{71} normal block at 0x000002271EFFD9D0, 16 bytes long.
Data: < êÞªö > 80 EA DE AA F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000002271EFFDAC0, 16 bytes long.
Data: <@éÞªö > 40 E9 DE AA F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000002271EFFDCF0, 16 bytes long.
Data: <øWÛªö > F8 57 DB AA F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000002271EFFD5C0, 16 bytes long.
Data: <ØWÛªö > D8 57 DB AA F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000002271EFFD070, 16 bytes long.
Data: <P Ûªö > 50 04 DB AA F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000002271EFFD160, 16 bytes long.
Data: <0 Ûªö > 30 04 DB AA F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000002271EFFDFC0, 16 bytes long.
Data: <à Ûªö > E0 02 DB AA F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000002271EFFD0C0, 16 bytes long.
Data: < Ûªö > 10 04 DB AA F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000002271EFFDB10, 16 bytes long.
Data: <p Ûªö > 70 04 DB AA F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000002271EFFD1B0, 16 bytes long.
Data: < ÀÙªö > 18 C0 D9 AA F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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