Task 38622162
| Name | p38_2_A34_A33_r0_5-QUICO_ATM_OpenFF_NAGL_p38_2-4-6-RND4699_0 |
| Workunit | 31572964 |
| Created | 20 Apr 2026, 14:45:07 UTC |
| Sent | 20 Apr 2026, 14:45:12 UTC |
| Report deadline | 25 Apr 2026, 14:45:12 UTC |
| Received | 20 Apr 2026, 21:00:34 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 651995 |
| Run time | 4 hours 17 min 34 sec |
| CPU time | 4 hours 6 min 21 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 23,189.48 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 726.88 MB |
| Peak swap size | 12.99 GB |
| Peak disk usage | 3.06 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>
18:42:53 (29592): wrapper (7.9.26016): starting
18:42:53 (29592): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A34_A33_0.pdb
QB_A34_A33_0.xml
QB_A34_A33.inpcrd
QB_A34_A33_input.yaml
QB_A34_A33.pdb
QB_A34_A33.prmtop
QB_A34_A33_sys.xml
run.bat
run.sh
18:42:54 (29592): Library/usr/bin/tar.exe exited; CPU time 0.000000
18:42:54 (29592): 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\004\slots\2\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\004\slots\2\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\004\slots\2\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "c:\Boinc\004\slots\2\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "c:\Boinc\004\slots\2\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "c:\Boinc\004\slots\2\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "c:\Boinc\004\slots\2\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "c:\Boinc\004\slots\2\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 212, in _update_replica
pot = job['openmm_worker'].get_energy()
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "c:\Boinc\004\slots\2\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "c:\Boinc\004\slots\2\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "c:\Boinc\004\slots\2\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
22:59:41 (29592): C:/Windows/system32/cmd.exe exited; CPU time 14781.359375
22:59:41 (29592): app exit status: 0x16
22:59:41 (29592): 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: 429236799 bytes.
Dumping objects ->
{3835538} normal block at 0x000002039E004B80, 48 bytes long.
Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30
{3835527} normal block at 0x000002039FDD1400, 32 bytes long.
Data: <HOME=c:\boinc\00> 48 4F 4D 45 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30
{3835516} normal block at 0x000002039FDD1460, 32 bytes long.
Data: <TMP=c:\boinc\004> 54 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 34
{3835505} normal block at 0x000002039FDD09E0, 32 bytes long.
Data: <TEMP=c:\boinc\00> 54 45 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30
{3835494} normal block at 0x000002039FDD12E0, 32 bytes long.
Data: <TMPDIR=c:\boinc\> 54 4D 50 44 49 52 3D 63 3A 5C 62 6F 69 6E 63 5C
{3835463} normal block at 0x000002039E004B10, 48 bytes long.
Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30
{3835452} normal block at 0x000002039E05C720, 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) : {3835449} normal block at 0x000002039DFFDC10, 8 bytes long.
Data: < Nž > 00 00 4E 9E 03 02 00 00
{3834673} normal block at 0x000002039E05BF00, 140 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833945} normal block at 0x000002039DFFDD50, 8 bytes long.
Data: <`EÞŸ > 60 45 DE 9F 03 02 00 00
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x000002039DFF13B0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000002039DFF1CE0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
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{287} normal block at 0x000002039E0057D0, 16 bytes long.
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{286} normal block at 0x000002039E0012F0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{285} normal block at 0x000002039E005780, 16 bytes long.
Data: <xd ž > 78 64 00 9E 03 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000002039E005320, 16 bytes long.
Data: <Pd ž > 50 64 00 9E 03 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000002039E005410, 16 bytes long.
Data: <(d ž > 28 64 00 9E 03 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000002039E0056E0, 16 bytes long.
Data: < d ž > 00 64 00 9E 03 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000002039E004790, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{280} normal block at 0x000002039E005960, 16 bytes long.
Data: <X³þ > 58 B3 FE 9D 03 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000002039E001470, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{278} normal block at 0x000002039E005690, 16 bytes long.
Data: <0³þ > 30 B3 FE 9D 03 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000002039E005550, 16 bytes long.
Data: < ³þ > 08 B3 FE 9D 03 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000002039E005D70, 16 bytes long.
Data: <à²þ > E0 B2 FE 9D 03 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000002039E005F00, 16 bytes long.
Data: <¸²þ > B8 B2 FE 9D 03 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000002039E005230, 16 bytes long.
Data: < ²þ > 90 B2 FE 9D 03 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000002039E0055F0, 16 bytes long.
Data: <h²þ > 68 B2 FE 9D 03 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000002039E0011D0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{270} normal block at 0x000002039E005500, 16 bytes long.
Data: <@²þ > 40 B2 FE 9D 03 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000002039DFEB240, 320 bytes long.
Data: < U ž Ð ž > 00 55 00 9E 03 02 00 00 D0 11 00 9E 03 02 00 00
{268} normal block at 0x000002039E005E10, 16 bytes long.
Data: <àc ž > E0 63 00 9E 03 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000002039E0052D0, 16 bytes long.
Data: <¸c ž > B8 63 00 9E 03 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000002039E000810, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{265} normal block at 0x000002039E0055A0, 16 bytes long.
Data: < c ž > 90 63 00 9E 03 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000002039E001410, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{263} normal block at 0x000002039E005910, 16 bytes long.
Data: <Øb ž > D8 62 00 9E 03 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000002039E005E60, 16 bytes long.
Data: <°b ž > B0 62 00 9E 03 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000002039E006130, 16 bytes long.
Data: < b ž > 88 62 00 9E 03 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000002039E005A50, 16 bytes long.
Data: <`b ž > 60 62 00 9E 03 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000002039E005FA0, 16 bytes long.
Data: <8b ž > 38 62 00 9E 03 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000002039E0058C0, 16 bytes long.
Data: < b ž > 10 62 00 9E 03 02 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000002039E005EB0, 16 bytes long.
Data: <ÐE ž > D0 45 00 9E 03 02 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x000002039E0045D0, 40 bytes long.
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{254} normal block at 0x000002039E0060E0, 16 bytes long.
Data: <ða ž > F0 61 00 9E 03 02 00 00 00 00 00 00 00 00 00 00
{253} normal block at 0x000002039E005730, 16 bytes long.
Data: <Èa ž > C8 61 00 9E 03 02 00 00 00 00 00 00 00 00 00 00
{252} normal block at 0x000002039E000AB0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{251} normal block at 0x000002039E0054B0, 16 bytes long.
Data: < a ž > A0 61 00 9E 03 02 00 00 00 00 00 00 00 00 00 00
{250} normal block at 0x000002039E0061A0, 992 bytes long.
Data: <°T ž ° ž > B0 54 00 9E 03 02 00 00 B0 0A 00 9E 03 02 00 00
{86} normal block at 0x000002039E0014D0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{85} normal block at 0x000002039DFFD4E0, 16 bytes long.
Data: <@¯þ > 40 AF FE 9D 03 02 00 00 00 00 00 00 00 00 00 00
{84} normal block at 0x000002039DFEAF40, 40 bytes long.
Data: <àÔÿ Ð ž > E0 D4 FF 9D 03 02 00 00 D0 14 00 9E 03 02 00 00
{63} normal block at 0x000002039DFFD0D0, 16 bytes long.
Data: < ê0Ÿö > 80 EA 30 9F F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000002039DFFDB70, 16 bytes long.
Data: <@é0Ÿö > 40 E9 30 9F F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000002039DFFD710, 16 bytes long.
Data: <øW-Ÿö > F8 57 2D 9F F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000002039DFFD620, 16 bytes long.
Data: <ØW-Ÿö > D8 57 2D 9F F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000002039DFFDB20, 16 bytes long.
Data: <P -Ÿö > 50 04 2D 9F F6 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x000002039DFFCF90, 16 bytes long.
Data: <0 -Ÿö > 30 04 2D 9F F6 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x000002039DFFD760, 16 bytes long.
Data: <à -Ÿö > E0 02 2D 9F F6 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x000002039DFFDDF0, 16 bytes long.
Data: < -Ÿö > 10 04 2D 9F F6 7F 00 00 00 00 00 00 00 00 00 00
{55} normal block at 0x000002039DFFD6C0, 16 bytes long.
Data: <p -Ÿö > 70 04 2D 9F F6 7F 00 00 00 00 00 00 00 00 00 00
{54} normal block at 0x000002039DFFD3F0, 16 bytes long.
Data: < À+Ÿö > 18 C0 2B 9F F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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