Task 38618651
| Name | p38_2_A08_A31_r0_4-QUICO_ATM_OpenFF_NAGL_p38_2-1-6-RND7881_0 |
| Workunit | 31570108 |
| Created | 18 Apr 2026, 14:34:46 UTC |
| Sent | 18 Apr 2026, 14:34:48 UTC |
| Report deadline | 23 Apr 2026, 14:34:48 UTC |
| Received | 19 Apr 2026, 1:42:24 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 464557 |
| Run time | 4 hours 32 min 39 sec |
| CPU time | 4 hours 32 min 39 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 10,075.27 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 611.35 MB |
| Peak swap size | 3.69 GB |
| Peak disk usage | 3.05 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<message>
Das Betriebssystem kann (null) nicht ausf�hren.
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
23:12:21 (5832): wrapper (7.9.26016): starting
23:12:21 (5832): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A08_A31_0.pdb
QB_A08_A31_0.xml
QB_A08_A31.inpcrd
QB_A08_A31_input.yaml
QB_A08_A31.pdb
QB_A08_A31.prmtop
QB_A08_A31_sys.xml
run.bat
run.sh
23:12:22 (5832): Library/usr/bin/tar.exe exited; CPU time 0.000000
23:12:22 (5832): 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\ProgramData\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:\BOINC\ProgramData\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:\BOINC\ProgramData\slots\1\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\BOINC\ProgramData\slots\1\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\BOINC\ProgramData\slots\1\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\BOINC\ProgramData\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\BOINC\ProgramData\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\BOINC\ProgramData\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 212, in _update_replica
pot = job['openmm_worker'].get_energy()
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\BOINC\ProgramData\slots\1\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\BOINC\ProgramData\slots\1\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\BOINC\ProgramData\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
03:41:16 (5832): C:/Windows/system32/cmd.exe exited; CPU time 16359.984375
03:41:16 (5832): app exit status: 0x16
03:41:16 (5832): called boinc_finish(195)
0 bytes in 0 Free Blocks.
576 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: 189437261 bytes.
Dumping objects ->
{3835241} normal block at 0x000001D709A31890, 48 bytes long.
Data: <PATH=C:\BOINC\Pr> 50 41 54 48 3D 43 3A 5C 42 4F 49 4E 43 5C 50 72
{3835230} normal block at 0x000001D709A30E10, 48 bytes long.
Data: <HOME=C:\BOINC\Pr> 48 4F 4D 45 3D 43 3A 5C 42 4F 49 4E 43 5C 50 72
{3835219} normal block at 0x000001D709A30DA0, 48 bytes long.
Data: <TMP=C:\BOINC\Pro> 54 4D 50 3D 43 3A 5C 42 4F 49 4E 43 5C 50 72 6F
{3835208} normal block at 0x000001D709A30D30, 48 bytes long.
Data: <TEMP=C:\BOINC\Pr> 54 45 4D 50 3D 43 3A 5C 42 4F 49 4E 43 5C 50 72
{3835197} normal block at 0x000001D709A30B00, 48 bytes long.
Data: <TMPDIR=C:\BOINC\> 54 4D 50 44 49 52 3D 43 3A 5C 42 4F 49 4E 43 5C
{3835166} normal block at 0x000001D709ADC410, 64 bytes long.
Data: <PATH=C:\BOINC\Pr> 50 41 54 48 3D 43 3A 5C 42 4F 49 4E 43 5C 50 72
{3835155} normal block at 0x000001D709BF4C40, 160 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) : {3835152} normal block at 0x000001D708046F70, 8 bytes long.
Data: < × > 00 00 02 08 D7 01 00 00
{3834548} normal block at 0x000001D709BF4B60, 160 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833951} normal block at 0x000001D708046D40, 8 bytes long.
Data: < e¿ × > 10 65 BF 09 D7 01 00 00
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x000001D7080520C0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001D708036300, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{291} normal block at 0x000001D708053DD0, 16 bytes long.
Data: <hC × > 68 43 05 08 D7 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001D708053BF0, 16 bytes long.
Data: <@C × > 40 43 05 08 D7 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001D70804C0D0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{288} normal block at 0x000001D708053AB0, 16 bytes long.
Data: < C × > 18 43 05 08 D7 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001D708053A60, 16 bytes long.
Data: <ðB × > F0 42 05 08 D7 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001D708053470, 16 bytes long.
Data: <ÈB × > C8 42 05 08 D7 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001D708053010, 16 bytes long.
Data: < B × > A0 42 05 08 D7 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001D70804DD20, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{283} normal block at 0x000001D708053A10, 16 bytes long.
Data: < b × > 98 62 03 08 D7 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001D70804C010, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{281} normal block at 0x000001D708053330, 16 bytes long.
Data: <pb × > 70 62 03 08 D7 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001D7080539C0, 16 bytes long.
Data: <Hb × > 48 62 03 08 D7 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001D7080536A0, 16 bytes long.
Data: < b × > 20 62 03 08 D7 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001D708053650, 16 bytes long.
Data: <øa × > F8 61 03 08 D7 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001D7080530B0, 16 bytes long.
Data: <Ða × > D0 61 03 08 D7 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001D708053C40, 16 bytes long.
Data: <¨a × > A8 61 03 08 D7 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001D70804C2B0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{273} normal block at 0x000001D708053D30, 16 bytes long.
Data: < a × > 80 61 03 08 D7 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001D708036180, 320 bytes long.
Data: <0= × °Â × > 30 3D 05 08 D7 01 00 00 B0 C2 04 08 D7 01 00 00
{271} normal block at 0x000001D708053BA0, 16 bytes long.
Data: < B × > 80 42 05 08 D7 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001D708052ED0, 16 bytes long.
Data: <XB × > 58 42 05 08 D7 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001D70804C5B0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{268} normal block at 0x000001D708053970, 16 bytes long.
Data: <0B × > 30 42 05 08 D7 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001D70804C310, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{266} normal block at 0x000001D708053740, 16 bytes long.
Data: <xA × > 78 41 05 08 D7 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001D708053600, 16 bytes long.
Data: <PA × > 50 41 05 08 D7 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001D708053830, 16 bytes long.
Data: <(A × > 28 41 05 08 D7 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001D708053510, 16 bytes long.
Data: < A × > 00 41 05 08 D7 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001D7080538D0, 16 bytes long.
Data: <Ø@ × > D8 40 05 08 D7 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001D708053380, 16 bytes long.
Data: <°@ × > B0 40 05 08 D7 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001D7080535B0, 16 bytes long.
Data: < á × > 10 E1 04 08 D7 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001D70804E110, 40 bytes long.
Data: <°5 × Ä­ × > B0 35 05 08 D7 01 00 00 10 C4 AD 09 D7 01 00 00
{257} normal block at 0x000001D7080532E0, 16 bytes long.
Data: < @ × > 90 40 05 08 D7 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000001D708053B00, 16 bytes long.
Data: <h@ × > 68 40 05 08 D7 01 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x000001D70804BF50, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{254} normal block at 0x000001D708053CE0, 16 bytes long.
Data: <@@ × > 40 40 05 08 D7 01 00 00 00 00 00 00 00 00 00 00
{253} normal block at 0x000001D708054040, 992 bytes long.
Data: <à< × P¿ × > E0 3C 05 08 D7 01 00 00 50 BF 04 08 D7 01 00 00
{89} normal block at 0x000001D70804C490, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{88} normal block at 0x000001D708047560, 16 bytes long.
Data: <0à × > 30 E0 04 08 D7 01 00 00 00 00 00 00 00 00 00 00
{87} normal block at 0x000001D70804E030, 40 bytes long.
Data: <`u × Ä × > 60 75 04 08 D7 01 00 00 90 C4 04 08 D7 01 00 00
{66} normal block at 0x000001D7080477E0, 16 bytes long.
Data: < ê´ž÷ > 80 EA B4 9E F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001D708047420, 16 bytes long.
Data: <@é´ž÷ > 40 E9 B4 9E F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001D708046F20, 16 bytes long.
Data: <øW±ž÷ > F8 57 B1 9E F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001D708047290, 16 bytes long.
Data: <ØW±ž÷ > D8 57 B1 9E F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001D708047790, 16 bytes long.
Data: <P ±ž÷ > 50 04 B1 9E F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001D708047380, 16 bytes long.
Data: <0 ±ž÷ > 30 04 B1 9E F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001D708047740, 16 bytes long.
Data: <à ±ž÷ > E0 02 B1 9E F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000001D708047880, 16 bytes long.
Data: < ±ž÷ > 10 04 B1 9E F7 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x000001D708047BA0, 16 bytes long.
Data: <p ±ž÷ > 70 04 B1 9E F7 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x000001D708047150, 16 bytes long.
Data: < À¯ž÷ > 18 C0 AF 9E F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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