Task 38643084
| Name | shp2_A20_A11_r0_4-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND4861_0 |
| Workunit | 31589702 |
| Created | 7 May 2026, 10:43:39 UTC |
| Sent | 7 May 2026, 10:43:44 UTC |
| Report deadline | 12 May 2026, 10:43:44 UTC |
| Received | 7 May 2026, 11:00:10 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 632099 |
| Run time | 14 min 45 sec |
| CPU time | 14 min |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 30,034.22 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 748.28 MB |
| Peak swap size | 13.08 GB |
| Peak disk usage | 3.69 GB |
Stderr output
<core_client_version>8.0.2</core_client_version>
<![CDATA[
<message>
(unknown error) (0) - exit code 195 (0xc3)</message>
<stderr_txt>
12:45:09 (11384): wrapper (7.9.26016): starting
12:45:09 (11384): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A20_A11_0.pdb
QB_A20_A11_0.xml
QB_A20_A11.inpcrd
QB_A20_A11_input.yaml
QB_A20_A11.pdb
QB_A20_A11.prmtop
QB_A20_A11_sys.xml
run.bat
run.sh
12:45:11 (11384): Library/usr/bin/tar.exe exited; CPU time 0.000000
12:45:11 (11384): 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\23\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\23\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\23\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\23\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\23\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\23\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\23\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\23\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\23\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\23\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\23\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
12:58:41 (11384): C:/Windows/system32/cmd.exe exited; CPU time 840.828125
12:58:41 (11384): app exit status: 0x16
12:58:41 (11384): 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: 11874693 bytes.
Dumping objects ->
{3835332} normal block at 0x00000191C5630BC0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835321} normal block at 0x00000191C56311E0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835310} normal block at 0x00000191C5630D80, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835299} normal block at 0x00000191C56316B0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835288} normal block at 0x00000191C5630FB0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835257} normal block at 0x00000191C56DB7A0, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835246} normal block at 0x00000191C5700360, 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) : {3835243} normal block at 0x00000191C3A76CE0, 8 bytes long.
Data: < ¡Ã‘ > 00 00 A1 C3 91 01 00 00
{3834597} normal block at 0x00000191C5700980, 160 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833967} normal block at 0x00000191C3A77320, 8 bytes long.
Data: <PP|Å‘ > 50 50 7C C5 91 01 00 00
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x00000191C3A80FF0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{300} normal block at 0x00000191C3A65D00, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{299} normal block at 0x00000191C3A826C0, 16 bytes long.
Data: <(6¨Ã‘ > 28 36 A8 C3 91 01 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x00000191C3A82080, 16 bytes long.
Data: < 6¨Ã‘ > 00 36 A8 C3 91 01 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x00000191C3A7CB20, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{296} normal block at 0x00000191C3A82A30, 16 bytes long.
Data: <Ø5¨Ã‘ > D8 35 A8 C3 91 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x00000191C3A82670, 16 bytes long.
Data: <°5¨Ã‘ > B0 35 A8 C3 91 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x00000191C3A81F90, 16 bytes long.
Data: < 5¨Ã‘ > 88 35 A8 C3 91 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x00000191C3A829E0, 16 bytes long.
Data: <`5¨Ã‘ > 60 35 A8 C3 91 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x00000191C3A7B340, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{291} normal block at 0x00000191C3A82620, 16 bytes long.
Data: < µ¦Ã‘ > 18 B5 A6 C3 91 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x00000191C3A7D5A0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{289} normal block at 0x00000191C3A82E40, 16 bytes long.
Data: <ð´¦Ã‘ > F0 B4 A6 C3 91 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x00000191C3A82170, 16 bytes long.
Data: <È´¦Ã‘ > C8 B4 A6 C3 91 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x00000191C3A82E90, 16 bytes long.
Data: < ´¦Ã‘ > A0 B4 A6 C3 91 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x00000191C3A82DF0, 16 bytes long.
Data: <x´¦Ã‘ > 78 B4 A6 C3 91 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x00000191C3A82800, 16 bytes long.
Data: <P´¦Ã‘ > 50 B4 A6 C3 91 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x00000191C3A82530, 16 bytes long.
Data: <(´¦Ã‘ > 28 B4 A6 C3 91 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x00000191C3A7CAC0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{281} normal block at 0x00000191C3A82350, 16 bytes long.
Data: < ´¦Ã‘ > 00 B4 A6 C3 91 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x00000191C3A6B400, 320 bytes long.
Data: <P#¨Ã‘ ÀʧÑ > 50 23 A8 C3 91 01 00 00 C0 CA A7 C3 91 01 00 00
{279} normal block at 0x00000191C3A824E0, 16 bytes long.
Data: <@5¨Ã‘ > 40 35 A8 C3 91 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x00000191C3A82990, 16 bytes long.
Data: < 5¨Ã‘ > 18 35 A8 C3 91 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x00000191C3A7D6C0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{276} normal block at 0x00000191C3A82DA0, 16 bytes long.
Data: <ð4¨Ã‘ > F0 34 A8 C3 91 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x00000191C3A7CC40, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{274} normal block at 0x00000191C3A82BC0, 16 bytes long.
Data: <84¨Ã‘ > 38 34 A8 C3 91 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x00000191C3A82AD0, 16 bytes long.
Data: < 4¨Ã‘ > 10 34 A8 C3 91 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x00000191C3A82940, 16 bytes long.
Data: <è3¨Ã‘ > E8 33 A8 C3 91 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x00000191C3A82B20, 16 bytes long.
Data: <À3¨Ã‘ > C0 33 A8 C3 91 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x00000191C3A827B0, 16 bytes long.
Data: < 3¨Ã‘ > 98 33 A8 C3 91 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x00000191C3A81F40, 16 bytes long.
Data: <p3¨Ã‘ > 70 33 A8 C3 91 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x00000191C3A82CB0, 16 bytes long.
Data: < ¸§Ã‘ > 10 B8 A7 C3 91 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x00000191C3A7B810, 40 bytes long.
Data: <°,¨Ã‘  ·mÅ‘ > B0 2C A8 C3 91 01 00 00 A0 B7 6D C5 91 01 00 00
{265} normal block at 0x00000191C3A825D0, 16 bytes long.
Data: <P3¨Ã‘ > 50 33 A8 C3 91 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x00000191C3A823A0, 16 bytes long.
Data: <(3¨Ã‘ > 28 33 A8 C3 91 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x00000191C3A7D180, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{262} normal block at 0x00000191C3A82C60, 16 bytes long.
Data: < 3¨Ã‘ > 00 33 A8 C3 91 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x00000191C3A83300, 992 bytes long.
Data: <`,¨Ã‘ ѧÑ > 60 2C A8 C3 91 01 00 00 80 D1 A7 C3 91 01 00 00
{97} normal block at 0x00000191C3A7D600, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{96} normal block at 0x00000191C3A76B50, 16 bytes long.
Data: <À¶§Ã‘ > C0 B6 A7 C3 91 01 00 00 00 00 00 00 00 00 00 00
{95} normal block at 0x00000191C3A7B6C0, 40 bytes long.
Data: <Pk§Ã‘ ֧Ñ > 50 6B A7 C3 91 01 00 00 00 D6 A7 C3 91 01 00 00
{74} normal block at 0x00000191C3A772D0, 16 bytes long.
Data: < êÅhö > 80 EA C5 68 F6 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x00000191C3A77370, 16 bytes long.
Data: <@éÅhö > 40 E9 C5 68 F6 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x00000191C3A770F0, 16 bytes long.
Data: <øWÂhö > F8 57 C2 68 F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x00000191C3A76A60, 16 bytes long.
Data: <ØWÂhö > D8 57 C2 68 F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x00000191C3A766A0, 16 bytes long.
Data: <P Âhö > 50 04 C2 68 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x00000191C3A77460, 16 bytes long.
Data: <0 Âhö > 30 04 C2 68 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x00000191C3A76C90, 16 bytes long.
Data: <à Âhö > E0 02 C2 68 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x00000191C3A76830, 16 bytes long.
Data: < Âhö > 10 04 C2 68 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x00000191C3A76650, 16 bytes long.
Data: <p Âhö > 70 04 C2 68 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x00000191C3A76AB0, 16 bytes long.
Data: < ÀÀhö > 18 C0 C0 68 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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