Task 38597169
| Name | p38_A04_A14_r0_3-QUICO_ATM_GAFF2_NAGL_p38-0-6-RND1016_0 |
| Workunit | 31553084 |
| Created | 8 Apr 2026, 7:43:15 UTC |
| Sent | 8 Apr 2026, 7:56:02 UTC |
| Report deadline | 13 Apr 2026, 7:56:02 UTC |
| Received | 8 Apr 2026, 8:03:23 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 645421 |
| Run time | 5 min 24 sec |
| CPU time | 3 min 48 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 1,392.73 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 554.02 MB |
| Peak swap size | 5.05 GB |
| Peak disk usage | 2.78 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>
00:56:58 (5636): wrapper (7.9.26016): starting
00:56:58 (5636): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A04_A14_0.pdb
QB_A04_A14_0.xml
QB_A04_A14.inpcrd
QB_A04_A14_input.yaml
QB_A04_A14.pdb
QB_A04_A14.prmtop
QB_A04_A14_sys.xml
run.bat
run.sh
00:56:59 (5636): Library/usr/bin/tar.exe exited; CPU time 0.000000
00:56:59 (5636): 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\12\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\12\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\12\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\12\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\12\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\12\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\12\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\12\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\12\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\12\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\12\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
01:01:03 (5636): C:/Windows/system32/cmd.exe exited; CPU time 228.828125
01:01:03 (5636): app exit status: 0x16
01:01:03 (5636): 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: 4148925 bytes.
Dumping objects ->
{3835197} normal block at 0x00000169EDA24870, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835186} normal block at 0x00000169EDA24D40, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835175} normal block at 0x00000169EDA24CD0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835164} normal block at 0x00000169EDA24C60, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835153} normal block at 0x00000169EDA24BF0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835122} normal block at 0x00000169EF594880, 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) : {3835109} normal block at 0x00000169EDA1D600, 8 bytes long.
Data: < Ñíi > 00 00 D1 ED 69 01 00 00
{3833957} normal block at 0x00000169EDA1D560, 8 bytes long.
Data: <PÕ íi > 50 D5 A0 ED 69 01 00 00
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x00000169EDA106C0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x00000169EDA11D90, 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 0x00000169EDA25BE0, 16 bytes long.
Data: <øf¢íi > F8 66 A2 ED 69 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x00000169EDA25960, 16 bytes long.
Data: <Ðf¢íi > D0 66 A2 ED 69 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x00000169EDA207C0, 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 0x00000169EDA25B40, 16 bytes long.
Data: <¨f¢íi > A8 66 A2 ED 69 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x00000169EDA259B0, 16 bytes long.
Data: < f¢íi > 80 66 A2 ED 69 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x00000169EDA26270, 16 bytes long.
Data: <Xf¢íi > 58 66 A2 ED 69 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x00000169EDA25AA0, 16 bytes long.
Data: <0f¢íi > 30 66 A2 ED 69 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x00000169EDA24B10, 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 0x00000169EDA25CD0, 16 bytes long.
Data: <hü íi > 68 FC A0 ED 69 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x00000169EDA20760, 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 0x00000169EDA25D20, 16 bytes long.
Data: <@ü íi > 40 FC A0 ED 69 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x00000169EDA25910, 16 bytes long.
Data: < ü íi > 18 FC A0 ED 69 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x00000169EDA26220, 16 bytes long.
Data: <ðû íi > F0 FB A0 ED 69 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x00000169EDA26310, 16 bytes long.
Data: <Èû íi > C8 FB A0 ED 69 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x00000169EDA25A50, 16 bytes long.
Data: < û íi > A0 FB A0 ED 69 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x00000169EDA258C0, 16 bytes long.
Data: <xû íi > 78 FB A0 ED 69 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x00000169EDA20520, 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 0x00000169EDA25A00, 16 bytes long.
Data: <Pû íi > 50 FB A0 ED 69 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x00000169EDA0FB50, 320 bytes long.
Data: < Z¢íi ¢íi > 00 5A A2 ED 69 01 00 00 20 05 A2 ED 69 01 00 00
{274} normal block at 0x00000169EDA25870, 16 bytes long.
Data: < f¢íi > 10 66 A2 ED 69 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x00000169EDA254B0, 16 bytes long.
Data: <èe¢íi > E8 65 A2 ED 69 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x00000169EDA20E80, 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 0x00000169EDA25B90, 16 bytes long.
Data: <Àe¢íi > C0 65 A2 ED 69 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x00000169EDA20460, 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 0x00000169EDA25730, 16 bytes long.
Data: < e¢íi > 08 65 A2 ED 69 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x00000169EDA261D0, 16 bytes long.
Data: <àd¢íi > E0 64 A2 ED 69 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x00000169EDA25820, 16 bytes long.
Data: <¸d¢íi > B8 64 A2 ED 69 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x00000169EDA257D0, 16 bytes long.
Data: < d¢íi > 90 64 A2 ED 69 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x00000169EDA26040, 16 bytes long.
Data: <hd¢íi > 68 64 A2 ED 69 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x00000169EDA25F00, 16 bytes long.
Data: <@d¢íi > 40 64 A2 ED 69 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x00000169EDA25D70, 16 bytes long.
Data: <°M¢íi > B0 4D A2 ED 69 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x00000169EDA24DB0, 40 bytes long.
Data: <p]¢íi HYïi > 70 5D A2 ED 69 01 00 00 80 48 59 EF 69 01 00 00
{260} normal block at 0x00000169EDA262C0, 16 bytes long.
Data: < d¢íi > 20 64 A2 ED 69 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x00000169EDA25C30, 16 bytes long.
Data: <øc¢íi > F8 63 A2 ED 69 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x00000169EDA20DC0, 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 0x00000169EDA25780, 16 bytes long.
Data: <Ðc¢íi > D0 63 A2 ED 69 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x00000169EDA263D0, 992 bytes long.
Data: < W¢íi À ¢íi > 80 57 A2 ED 69 01 00 00 C0 0D A2 ED 69 01 00 00
{92} normal block at 0x00000169EDA206A0, 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 0x00000169EDA1DBA0, 16 bytes long.
Data: <Ðâ íi > D0 E2 A0 ED 69 01 00 00 00 00 00 00 00 00 00 00
{90} normal block at 0x00000169EDA0E2D0, 40 bytes long.
Data: < Û¡íi   ¢íi > A0 DB A1 ED 69 01 00 00 A0 06 A2 ED 69 01 00 00
{69} normal block at 0x00000169EDA1D0B0, 16 bytes long.
Data: < êÒ ÷ > 80 EA D2 09 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x00000169EDA1DC40, 16 bytes long.
Data: <@éÒ ÷ > 40 E9 D2 09 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x00000169EDA1DD80, 16 bytes long.
Data: <øWÏ ÷ > F8 57 CF 09 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x00000169EDA1D010, 16 bytes long.
Data: <ØWÏ ÷ > D8 57 CF 09 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x00000169EDA1D1A0, 16 bytes long.
Data: <P Ï ÷ > 50 04 CF 09 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x00000169EDA1D150, 16 bytes long.
Data: <0 Ï ÷ > 30 04 CF 09 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x00000169EDA1DA60, 16 bytes long.
Data: <à Ï ÷ > E0 02 CF 09 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x00000169EDA1D4C0, 16 bytes long.
Data: < Ï ÷ > 10 04 CF 09 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x00000169EDA1DA10, 16 bytes long.
Data: <p Ï ÷ > 70 04 CF 09 F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x00000169EDA1D060, 16 bytes long.
Data: < ÀÍ ÷ > 18 C0 CD 09 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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