Task 38643533
| Name | shp2_A08_A13_r0_5-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND5584_4 |
| Workunit | 31589633 |
| Created | 7 May 2026, 15:25:14 UTC |
| Sent | 7 May 2026, 15:25:21 UTC |
| Report deadline | 12 May 2026, 15:25:21 UTC |
| Received | 10 May 2026, 4:30:05 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 610880 |
| Run time | 5 min 57 sec |
| CPU time | 3 min 38 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 8,880.15 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 891.86 MB |
| Peak swap size | 12.99 GB |
| Peak disk usage | 2.81 GB |
Stderr output
<core_client_version>8.0.2</core_client_version>
<![CDATA[
<message>
(unknown error) (0) - exit code 195 (0xc3)</message>
<stderr_txt>
06:24:38 (11748): wrapper (7.9.26016): starting
06:24:38 (11748): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A08_A13_0.pdb
QB_A08_A13_0.xml
QB_A08_A13.inpcrd
QB_A08_A13_input.yaml
QB_A08_A13.pdb
QB_A08_A13.prmtop
QB_A08_A13_sys.xml
run.bat
run.sh
06:24:41 (11748): Library/usr/bin/tar.exe exited; CPU time 0.000000
06:24:41 (11748): 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 'E:\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 'E:\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 "E:\BOINC\slots\0\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "E:\BOINC\slots\0\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "E:\BOINC\slots\0\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "E:\BOINC\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "E:\BOINC\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "E:\BOINC\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 212, in _update_replica
pot = job['openmm_worker'].get_energy()
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "E:\BOINC\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "E:\BOINC\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "E:\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
06:28:41 (11748): C:/Windows/system32/cmd.exe exited; CPU time 218.875000
06:28:41 (11748): app exit status: 0x16
06:28:41 (11748): called boinc_finish(195)
0 bytes in 0 Free Blocks.
376 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: 3075137 bytes.
Dumping objects ->
{3835316} normal block at 0x000001307B144B70, 48 bytes long.
Data: <PATH=E:\BOINC\sl> 50 41 54 48 3D 45 3A 5C 42 4F 49 4E 43 5C 73 6C
{3835305} normal block at 0x000001307CEC09C0, 32 bytes long.
Data: <HOME=E:\BOINC\sl> 48 4F 4D 45 3D 45 3A 5C 42 4F 49 4E 43 5C 73 6C
{3835294} normal block at 0x000001307CEBF520, 32 bytes long.
Data: <TMP=E:\BOINC\slo> 54 4D 50 3D 45 3A 5C 42 4F 49 4E 43 5C 73 6C 6F
{3835283} normal block at 0x000001307CEBF880, 32 bytes long.
Data: <TEMP=E:\BOINC\sl> 54 45 4D 50 3D 45 3A 5C 42 4F 49 4E 43 5C 73 6C
{3835272} normal block at 0x000001307CEBFEE0, 32 bytes long.
Data: <TMPDIR=E:\BOINC\> 54 4D 50 44 49 52 3D 45 3A 5C 42 4F 49 4E 43 5C
{3835241} normal block at 0x000001307B1448D0, 48 bytes long.
Data: <PATH=E:\BOINC\sl> 50 41 54 48 3D 45 3A 5C 42 4F 49 4E 43 5C 73 6C
{3835230} normal block at 0x000001307CE8C600, 100 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) : {3835227} normal block at 0x000001307B13F410, 8 bytes long.
Data: < {0 > 00 00 0B 7B 30 01 00 00
{3834580} normal block at 0x000001307CE8C6A0, 100 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 0x000001307B13E970, 8 bytes long.
Data: <à í|0 > E0 20 ED 7C 30 01 00 00
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001307B140850, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000001307B136640, 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 0x000001307B145740, 16 bytes long.
Data: <Xg {0 > 58 67 14 7B 30 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001307B145560, 16 bytes long.
Data: <0g {0 > 30 67 14 7B 30 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001307B140600, 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 0x000001307B145C40, 16 bytes long.
Data: < g {0 > 08 67 14 7B 30 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001307B145790, 16 bytes long.
Data: <àf {0 > E0 66 14 7B 30 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001307B145470, 16 bytes long.
Data: <¸f {0 > B8 66 14 7B 30 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001307B145D30, 16 bytes long.
Data: < f {0 > 90 66 14 7B 30 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001307B1447F0, 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 0x000001307B1463C0, 16 bytes long.
Data: <¸ {0 > B8 90 13 7B 30 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001307B13FD60, 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 0x000001307B145920, 16 bytes long.
Data: < {0 > 90 90 13 7B 30 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001307B146370, 16 bytes long.
Data: <h {0 > 68 90 13 7B 30 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001307B1456A0, 16 bytes long.
Data: <@ {0 > 40 90 13 7B 30 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001307B145F60, 16 bytes long.
Data: < {0 > 18 90 13 7B 30 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001307B146280, 16 bytes long.
Data: <ð {0 > F0 8F 13 7B 30 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001307B146230, 16 bytes long.
Data: <È {0 > C8 8F 13 7B 30 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001307B13F760, 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 0x000001307B145600, 16 bytes long.
Data: <  {0 > A0 8F 13 7B 30 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001307B138FA0, 320 bytes long.
Data: < V {0 `÷ {0 > 00 56 14 7B 30 01 00 00 60 F7 13 7B 30 01 00 00
{275} normal block at 0x000001307B1461E0, 16 bytes long.
Data: <pf {0 > 70 66 14 7B 30 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001307B145A60, 16 bytes long.
Data: <Hf {0 > 48 66 14 7B 30 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001307B1405A0, 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 0x000001307B145C90, 16 bytes long.
Data: < f {0 > 20 66 14 7B 30 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001307B13F820, 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 0x000001307B146320, 16 bytes long.
Data: <he {0 > 68 65 14 7B 30 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001307B1455B0, 16 bytes long.
Data: <@e {0 > 40 65 14 7B 30 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001307B145510, 16 bytes long.
Data: < e {0 > 18 65 14 7B 30 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001307B145880, 16 bytes long.
Data: <ðd {0 > F0 64 14 7B 30 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001307B1462D0, 16 bytes long.
Data: <Èd {0 > C8 64 14 7B 30 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001307B1454C0, 16 bytes long.
Data: < d {0 > A0 64 14 7B 30 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001307B146140, 16 bytes long.
Data: <0M {0 > 30 4D 14 7B 30 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001307B144D30, 40 bytes long.
Data: <@a {0 ÐH {0 > 40 61 14 7B 30 01 00 00 D0 48 14 7B 30 01 00 00
{261} normal block at 0x000001307B145650, 16 bytes long.
Data: < d {0 > 80 64 14 7B 30 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001307B1460A0, 16 bytes long.
Data: <Xd {0 > 58 64 14 7B 30 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001307B1403C0, 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 0x000001307B145BF0, 16 bytes long.
Data: <0d {0 > 30 64 14 7B 30 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001307B146430, 992 bytes long.
Data: <ð[ {0 À {0 > F0 5B 14 7B 30 01 00 00 C0 03 14 7B 30 01 00 00
{93} normal block at 0x000001307B1401E0, 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 0x000001307B13E7E0, 16 bytes long.
Data: <°ñ {0 > B0 F1 12 7B 30 01 00 00 00 00 00 00 00 00 00 00
{91} normal block at 0x000001307B12F1B0, 40 bytes long.
Data: <àç {0 à {0 > E0 E7 13 7B 30 01 00 00 E0 01 14 7B 30 01 00 00
{70} normal block at 0x000001307B13F0F0, 16 bytes long.
Data: < ê°Ôö > 80 EA B0 D4 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001307B13EEC0, 16 bytes long.
Data: <@é°Ôö > 40 E9 B0 D4 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001307B13E920, 16 bytes long.
Data: <øW­Ôö > F8 57 AD D4 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001307B13EF10, 16 bytes long.
Data: <ØW­Ôö > D8 57 AD D4 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001307B13EA10, 16 bytes long.
Data: <P ­Ôö > 50 04 AD D4 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001307B13E830, 16 bytes long.
Data: <0 ­Ôö > 30 04 AD D4 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001307B13F3C0, 16 bytes long.
Data: <à ­Ôö > E0 02 AD D4 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001307B13F370, 16 bytes long.
Data: < ­Ôö > 10 04 AD D4 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001307B13F2D0, 16 bytes long.
Data: <p ­Ôö > 70 04 AD D4 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001307B13F500, 16 bytes long.
Data: < À«Ôö > 18 C0 AB D4 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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