Task 38629512
| Name | cdk8_A07_A15_r0_4-QUICO_ATM_GAFF2_NAGL_cdk8-0-6-RND9843_4 |
| Workunit | 31577236 |
| Created | 25 Apr 2026, 4:52:29 UTC |
| Sent | 25 Apr 2026, 4:52:45 UTC |
| Report deadline | 30 Apr 2026, 4:52:45 UTC |
| Received | 25 Apr 2026, 14:41:23 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 619022 |
| Run time | 2 min 55 sec |
| CPU time | 1 min 32 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 35,334.17 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 757.84 MB |
| Peak swap size | 7.18 GB |
| Peak disk usage | 3.44 GB |
Stderr output
<core_client_version>8.0.2</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
07:37:48 (10364): wrapper (7.9.26016): starting
07:37:48 (10364): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A07_A15_0.pdb
QB_A07_A15_0.xml
QB_A07_A15.inpcrd
QB_A07_A15_input.yaml
QB_A07_A15.pdb
QB_A07_A15.prmtop
QB_A07_A15_sys.xml
run.bat
run.sh
07:37:52 (10364): Library/usr/bin/tar.exe exited; CPU time 0.000000
07:37:52 (10364): 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
07:39:46 (10364): C:/Windows/system32/cmd.exe exited; CPU time 92.000000
07:39:46 (10364): app exit status: 0x16
07:39:46 (10364): called boinc_finish(195)
0 bytes in 0 Free Blocks.
460 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: 1189589 bytes.
Dumping objects ->
{3835310} normal block at 0x0000018A12C1CFF0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835299} normal block at 0x0000018A110D4AE0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835288} normal block at 0x0000018A110D48B0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835277} normal block at 0x0000018A110D4A00, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835266} normal block at 0x0000018A110D47D0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835235} normal block at 0x0000018A12C65FF0, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835224} normal block at 0x0000018A12C7F170, 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) : {3835221} normal block at 0x0000018A110CD860, 8 bytes long.
Data: < ; Š > 00 00 3B 11 8A 01 00 00
{3834573} normal block at 0x0000018A12C7F640, 102 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833959} normal block at 0x0000018A110CDA40, 8 bytes long.
Data: <ÐÖ Š > D0 D6 0B 11 8A 01 00 00
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x0000018A110C0D50, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x0000018A110C1CE0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{295} normal block at 0x0000018A110D60B0, 16 bytes long.
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{294} normal block at 0x0000018A110D6060, 16 bytes long.
Data: < f Š > A0 66 0D 11 8A 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000018A110D1570, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{292} normal block at 0x0000018A110D5AC0, 16 bytes long.
Data: <xf Š > 78 66 0D 11 8A 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000018A110D6010, 16 bytes long.
Data: <Pf Š > 50 66 0D 11 8A 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000018A110D5FC0, 16 bytes long.
Data: <(f Š > 28 66 0D 11 8A 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000018A110D5480, 16 bytes long.
Data: < f Š > 00 66 0D 11 8A 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000018A110D4A70, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{287} normal block at 0x0000018A110D5F70, 16 bytes long.
Data: < Š > 18 07 0C 11 8A 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000018A110D1270, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{285} normal block at 0x0000018A110D5E30, 16 bytes long.
Data: <ð Š > F0 06 0C 11 8A 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000018A110D61F0, 16 bytes long.
Data: <È Š > C8 06 0C 11 8A 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000018A110D56B0, 16 bytes long.
Data: <  Š > A0 06 0C 11 8A 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000018A110D5930, 16 bytes long.
Data: <x Š > 78 06 0C 11 8A 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000018A110D5A70, 16 bytes long.
Data: <P Š > 50 06 0C 11 8A 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000018A110D5F20, 16 bytes long.
Data: <( Š > 28 06 0C 11 8A 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000018A110D1330, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{277} normal block at 0x0000018A110D5A20, 16 bytes long.
Data: < Š > 00 06 0C 11 8A 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000018A110C0600, 320 bytes long.
Data: < Z Š 0 Š > 20 5A 0D 11 8A 01 00 00 30 13 0D 11 8A 01 00 00
{275} normal block at 0x0000018A110D5DE0, 16 bytes long.
Data: <àe Š > E0 65 0D 11 8A 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000018A110D5BB0, 16 bytes long.
Data: <¸e Š > B8 65 0D 11 8A 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000018A110D0B50, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{272} normal block at 0x0000018A110D54D0, 16 bytes long.
Data: < e Š > 90 65 0D 11 8A 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000018A110D0DF0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{270} normal block at 0x0000018A110D6150, 16 bytes long.
Data: <Ød Š > D8 64 0D 11 8A 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000018A110D5ED0, 16 bytes long.
Data: <°d Š > B0 64 0D 11 8A 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000018A110D5E80, 16 bytes long.
Data: < d Š > 88 64 0D 11 8A 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000018A110D6100, 16 bytes long.
Data: <`d Š > 60 64 0D 11 8A 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000018A110D5D40, 16 bytes long.
Data: <8d Š > 38 64 0D 11 8A 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000018A110D6240, 16 bytes long.
Data: < d Š > 10 64 0D 11 8A 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000018A110D5C00, 16 bytes long.
Data: < M Š > 10 4D 0D 11 8A 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000018A110D4D10, 40 bytes long.
Data: < \ Š ð_Æ Š > 00 5C 0D 11 8A 01 00 00 F0 5F C6 12 8A 01 00 00
{261} normal block at 0x0000018A110D5B60, 16 bytes long.
Data: <ðc Š > F0 63 0D 11 8A 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x0000018A110D53E0, 16 bytes long.
Data: <Èc Š > C8 63 0D 11 8A 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x0000018A110D0CD0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{258} normal block at 0x0000018A110D5890, 16 bytes long.
Data: < c Š > A0 63 0D 11 8A 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x0000018A110D63A0, 992 bytes long.
Data: < X Š Ð Š > 90 58 0D 11 8A 01 00 00 D0 0C 0D 11 8A 01 00 00
{93} normal block at 0x0000018A110D0E50, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{92} normal block at 0x0000018A110CDAE0, 16 bytes long.
Data: <  Š > A0 07 0D 11 8A 01 00 00 00 00 00 00 00 00 00 00
{91} normal block at 0x0000018A110D07A0, 40 bytes long.
Data: <àÚ Š P Š > E0 DA 0C 11 8A 01 00 00 50 0E 0D 11 8A 01 00 00
{70} normal block at 0x0000018A110CD3B0, 16 bytes long.
Data: < êÆÝ÷ > 80 EA C6 DD F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x0000018A110CD090, 16 bytes long.
Data: <@éÆÝ÷ > 40 E9 C6 DD F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000018A110CDD60, 16 bytes long.
Data: <øWÃÝ÷ > F8 57 C3 DD F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000018A110CDBD0, 16 bytes long.
Data: <ØWÃÝ÷ > D8 57 C3 DD F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000018A110CD7C0, 16 bytes long.
Data: <P ÃÝ÷ > 50 04 C3 DD F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000018A110CD810, 16 bytes long.
Data: <0 ÃÝ÷ > 30 04 C3 DD F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000018A110CD950, 16 bytes long.
Data: <à ÃÝ÷ > E0 02 C3 DD F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000018A110CDA90, 16 bytes long.
Data: < ÃÝ÷ > 10 04 C3 DD F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000018A110CD720, 16 bytes long.
Data: <p ÃÝ÷ > 70 04 C3 DD F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x0000018A110CDB80, 16 bytes long.
Data: < ÀÁÝ÷ > 18 C0 C1 DD F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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