Task 38643926
| Name | shp2_A24_A06_r0_2-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND2946_3 |
| Workunit | 31589751 |
| Created | 7 May 2026, 23:07:54 UTC |
| Sent | 7 May 2026, 23:08:05 UTC |
| Report deadline | 12 May 2026, 23:08:05 UTC |
| Received | 7 May 2026, 23:18:32 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 637431 |
| Run time | 4 min 33 sec |
| CPU time | 2 min 52 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 13,453.38 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 729.96 MB |
| Peak swap size | 6.92 GB |
| Peak disk usage | 1.44 GB |
Stderr output
<core_client_version>7.24.1</core_client_version>
<![CDATA[
<message>
- exit code 195 (0xc3)</message>
<stderr_txt>
07:09:17 (36044): wrapper (7.9.26016): starting
07:09:17 (36044): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A24_A06_0.pdb
QB_A24_A06_0.xml
QB_A24_A06.inpcrd
QB_A24_A06_input.yaml
QB_A24_A06.pdb
QB_A24_A06.prmtop
QB_A24_A06_sys.xml
run.bat
run.sh
07:09:18 (36044): Library/usr/bin/tar.exe exited; CPU time 0.015625
07:09:18 (36044): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
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WARNING: The script pyaml.exe is installed in 'C:\ProgramData\BOINC\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:\ProgramData\BOINC\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:\ProgramData\BOINC\slots\1\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\1\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\1\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\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
07:12:49 (36044): C:/Windows/system32/cmd.exe exited; CPU time 172.968750
07:12:49 (36044): app exit status: 0x16
07:12:49 (36044): called boinc_finish(195)
0 bytes in 0 Free Blocks.
426 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: 7077754 bytes.
Dumping objects ->
{3835581} normal block at 0x000001A9D8EC0E60, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835570} normal block at 0x000001A9D8EC15D0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835559} normal block at 0x000001A9D8EC0ED0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835548} normal block at 0x000001A9D8EC1090, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835537} normal block at 0x000001A9D8EC1560, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835506} normal block at 0x000001A9D9325F00, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835495} normal block at 0x000001A9D9332B30, 85 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) : {3835492} normal block at 0x000001A9D73CA7D0, 8 bytes long.
Data: < : > 00 00 3A D7 A9 01 00 00
{3834818} normal block at 0x000001A9D9333170, 85 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3834159} normal block at 0x000001A9D73CAF50, 8 bytes long.
Data: < 7< > A0 37 3C D7 A9 01 00 00
..\zip\boinc_zip.cpp(122) : {337} normal block at 0x000001A9D73C6FD0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{322} normal block at 0x000001A9D73D5C80, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{321} normal block at 0x000001A9D73DDF40, 16 bytes long.
Data: < = > A8 E5 3D D7 A9 01 00 00 00 00 00 00 00 00 00 00
{320} normal block at 0x000001A9D73DDE00, 16 bytes long.
Data: < = > 80 E5 3D D7 A9 01 00 00 00 00 00 00 00 00 00 00
{319} normal block at 0x000001A9D73D9230, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{318} normal block at 0x000001A9D73DDD60, 16 bytes long.
Data: <X = > 58 E5 3D D7 A9 01 00 00 00 00 00 00 00 00 00 00
{317} normal block at 0x000001A9D73DDEF0, 16 bytes long.
Data: <0 = > 30 E5 3D D7 A9 01 00 00 00 00 00 00 00 00 00 00
{316} normal block at 0x000001A9D73DDDB0, 16 bytes long.
Data: < = > 08 E5 3D D7 A9 01 00 00 00 00 00 00 00 00 00 00
{315} normal block at 0x000001A9D73DDEA0, 16 bytes long.
Data: < = > E0 E4 3D D7 A9 01 00 00 00 00 00 00 00 00 00 00
{314} normal block at 0x000001A9D73D8740, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{313} normal block at 0x000001A9D73DE080, 16 bytes long.
Data: <HR< > 48 52 3C D7 A9 01 00 00 00 00 00 00 00 00 00 00
{312} normal block at 0x000001A9D73D91D0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{311} normal block at 0x000001A9D73DD900, 16 bytes long.
Data: < R< > 20 52 3C D7 A9 01 00 00 00 00 00 00 00 00 00 00
{309} normal block at 0x000001A9D73DDFE0, 16 bytes long.
Data: < Q< > F8 51 3C D7 A9 01 00 00 00 00 00 00 00 00 00 00
{308} normal block at 0x000001A9D73DD770, 16 bytes long.
Data: < Q< > D0 51 3C D7 A9 01 00 00 00 00 00 00 00 00 00 00
{307} normal block at 0x000001A9D73DD630, 16 bytes long.
Data: < Q< > A8 51 3C D7 A9 01 00 00 00 00 00 00 00 00 00 00
{306} normal block at 0x000001A9D73DDAE0, 16 bytes long.
Data: < Q< > 80 51 3C D7 A9 01 00 00 00 00 00 00 00 00 00 00
{305} normal block at 0x000001A9D73DE120, 16 bytes long.
Data: <XQ< > 58 51 3C D7 A9 01 00 00 00 00 00 00 00 00 00 00
{304} normal block at 0x000001A9D73D9110, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{303} normal block at 0x000001A9D73DDD10, 16 bytes long.
Data: <0Q< > 30 51 3C D7 A9 01 00 00 00 00 00 00 00 00 00 00
{302} normal block at 0x000001A9D73C5130, 320 bytes long.
Data: < = = > 10 DD 3D D7 A9 01 00 00 10 91 3D D7 A9 01 00 00
{301} normal block at 0x000001A9D73DDC70, 16 bytes long.
Data: < = > C0 E4 3D D7 A9 01 00 00 00 00 00 00 00 00 00 00
{300} normal block at 0x000001A9D73DD720, 16 bytes long.
Data: < = > 98 E4 3D D7 A9 01 00 00 00 00 00 00 00 00 00 00
{299} normal block at 0x000001A9D73D8FF0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{298} normal block at 0x000001A9D73DD5E0, 16 bytes long.
Data: <p = > 70 E4 3D D7 A9 01 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x000001A9D73D90B0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{296} normal block at 0x000001A9D73DD810, 16 bytes long.
Data: < = > B8 E3 3D D7 A9 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001A9D73DD680, 16 bytes long.
Data: < = > 90 E3 3D D7 A9 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001A9D73DDC20, 16 bytes long.
Data: <h = > 68 E3 3D D7 A9 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001A9D73DDCC0, 16 bytes long.
Data: <@ = > 40 E3 3D D7 A9 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001A9D73DD950, 16 bytes long.
Data: < = > 18 E3 3D D7 A9 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001A9D73DE030, 16 bytes long.
Data: < = > F0 E2 3D D7 A9 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001A9D73DD6D0, 16 bytes long.
Data: <` = > 60 8D 3D D7 A9 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001A9D73D8D60, 40 bytes long.
Data: < = _2 > D0 D6 3D D7 A9 01 00 00 00 5F 32 D9 A9 01 00 00
{287} normal block at 0x000001A9D73DDF90, 16 bytes long.
Data: < = > D0 E2 3D D7 A9 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001A9D73DD540, 16 bytes long.
Data: < = > A8 E2 3D D7 A9 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001A9D73D9A10, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{284} normal block at 0x000001A9D73DDA90, 16 bytes long.
Data: < = > 80 E2 3D D7 A9 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001A9D73DE280, 992 bytes long.
Data: < = = > 90 DA 3D D7 A9 01 00 00 10 9A 3D D7 A9 01 00 00
{119} normal block at 0x000001A9D73D9170, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{118} normal block at 0x000001A9D73CAC30, 16 bytes long.
Data: < = > 10 8C 3D D7 A9 01 00 00 00 00 00 00 00 00 00 00
{117} normal block at 0x000001A9D73D8C10, 40 bytes long.
Data: <0 < p = > 30 AC 3C D7 A9 01 00 00 70 91 3D D7 A9 01 00 00
{94} normal block at 0x000001A9D73CAAA0, 16 bytes long.
Data: < H > 80 EA 48 A0 F7 7F 00 00 00 00 00 00 00 00 00 00
{93} normal block at 0x000001A9D73CAFF0, 16 bytes long.
Data: <@ H > 40 E9 48 A0 F7 7F 00 00 00 00 00 00 00 00 00 00
{92} normal block at 0x000001A9D73CAD70, 16 bytes long.
Data: < WE > F8 57 45 A0 F7 7F 00 00 00 00 00 00 00 00 00 00
{91} normal block at 0x000001A9D73CAA50, 16 bytes long.
Data: < WE > D8 57 45 A0 F7 7F 00 00 00 00 00 00 00 00 00 00
{90} normal block at 0x000001A9D73CAA00, 16 bytes long.
Data: <P E > 50 04 45 A0 F7 7F 00 00 00 00 00 00 00 00 00 00
{89} normal block at 0x000001A9D73CAAF0, 16 bytes long.
Data: <0 E > 30 04 45 A0 F7 7F 00 00 00 00 00 00 00 00 00 00
{88} normal block at 0x000001A9D73CA960, 16 bytes long.
Data: < E > E0 02 45 A0 F7 7F 00 00 00 00 00 00 00 00 00 00
{87} normal block at 0x000001A9D73CB270, 16 bytes long.
Data: < E > 10 04 45 A0 F7 7F 00 00 00 00 00 00 00 00 00 00
{86} normal block at 0x000001A9D73CAFA0, 16 bytes long.
Data: <p E > 70 04 45 A0 F7 7F 00 00 00 00 00 00 00 00 00 00
{85} normal block at 0x000001A9D73CA9B0, 16 bytes long.
Data: < C > 18 C0 43 A0 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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