Task 38645118

Name shp2_A20_A23_r0_3-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND6209_4
Workunit 31589722
Created 12 May 2026, 23:50:31 UTC
Sent 12 May 2026, 23:50:37 UTC
Report deadline 17 May 2026, 23:50:37 UTC
Received 13 May 2026, 1:33:44 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 619022
Run time 13 min 15 sec
CPU time 7 min 47 sec
Validate state Invalid
Credit 0.00
Device peak FLOPS 35,334.17 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 709.64 MB
Peak swap size 7.14 GB
Peak disk usage 4.23 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
 (0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
16:58:02 (2976): wrapper (7.9.26016): starting
16:58:02 (2976): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A20_A23_0.pdb
QB_A20_A23_0.xml
QB_A20_A23.inpcrd
QB_A20_A23_input.yaml
QB_A20_A23.pdb
QB_A20_A23.prmtop
QB_A20_A23_sys.xml
run.bat
run.sh
16:58:06 (2976): Library/usr/bin/tar.exe exited; CPU time 0.000000
16:58:06 (2976): 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\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 'C:\ProgramData\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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3835221} normal block at 0x00000207A98EAA00, 8 bytes long.
 Data: <        > 00 00 C5 A9 07 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3833958} normal block at 0x00000207AB3EE470, 1080 bytes long.
 Data: <                > 88 1E 00 00 CD CD CD CD D4 02 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x00000207A98F0E20, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
18:24:00 (10172): wrapper (7.9.26016): starting
18:24:00 (10172): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\0\tmp already exists.
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\0\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
  File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
    rx.scheduleJobs()
  File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
    self.transport.ProcessJobQueue(min_time,cycle_time)
  File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
    self.isDone(repl,0)
  File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
    retcode = self._update_replica(job)
              ^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\0\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\0\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
    return self._worker_getenergy()
           ^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
    state = self.simulation.context.getState(getEnergy = True)
            ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\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
18:31:58 (10172): C:/Windows/system32/cmd.exe exited; CPU time 467.906250
18:31:58 (10172): app exit status: 0x16
18:31:58 (10172): called boinc_finish(195)
0 bytes in 0 Free Blocks.
460 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: 5601388 bytes.
Dumping objects ->
{3849995} normal block at 0x00000243C40E49E0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3849984} normal block at 0x00000243C22C4C90, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3849973} normal block at 0x00000243C22C4910, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3849962} normal block at 0x00000243C22C4BB0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3849951} normal block at 0x00000243C22C48A0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3849920} normal block at 0x00000243C4088040, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3849909} normal block at 0x00000243C409EC90, 102 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) : {3849906} normal block at 0x00000243C22BA410, 8 bytes long.
 Data: <  y&#194;C   > 00 00 79 C2 43 02 00 00 
{3849258} normal block at 0x00000243C409ED40, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3848644} normal block at 0x00000243C22BABE0, 8 bytes long.
 Data: <&#192;Z &#196;C   > C0 5A 11 C4 43 02 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x00000243C22C0830, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x00000243C22B6830, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x00000243C22C6080, 16 bytes long.
 Data: <&#248;g,&#194;C           > F8 67 2C C2 43 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000243C22C56D0, 16 bytes long.
 Data: <&#208;g,&#194;C           > D0 67 2C C2 43 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000243C22BFFA0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x00000243C22C54A0, 16 bytes long.
 Data: <&#168;g,&#194;C           > A8 67 2C C2 43 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000243C22C5C20, 16 bytes long.
 Data: < g,&#194;C           > 80 67 2C C2 43 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000243C22C6030, 16 bytes long.
 Data: <Xg,&#194;C           > 58 67 2C C2 43 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000243C22C5B80, 16 bytes long.
 Data: <0g,&#194;C           > 30 67 2C C2 43 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000243C22C4750, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x00000243C22C6210, 16 bytes long.
 Data: <&#232; +&#194;C           > E8 90 2B C2 43 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000243C22BFF40, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x00000243C22C55E0, 16 bytes long.
 Data: <&#192; +&#194;C           > C0 90 2B C2 43 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000243C22C5AE0, 16 bytes long.
 Data: <  +&#194;C           > 98 90 2B C2 43 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000243C22C6260, 16 bytes long.
 Data: <p +&#194;C           > 70 90 2B C2 43 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000243C22C5FE0, 16 bytes long.
 Data: <H +&#194;C           > 48 90 2B C2 43 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000243C22C5A40, 16 bytes long.
 Data: <  +&#194;C           > 20 90 2B C2 43 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000243C22C5D60, 16 bytes long.
 Data: <&#248; +&#194;C           > F8 8F 2B C2 43 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000243C22BFEE0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x00000243C22C5BD0, 16 bytes long.
 Data: <&#208; +&#194;C           > D0 8F 2B C2 43 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000243C22B8FD0, 320 bytes long.
 Data: <&#208;[,&#194;C   &#224;&#254;+&#194;C   > D0 5B 2C C2 43 02 00 00 E0 FE 2B C2 43 02 00 00 
{276} normal block at 0x00000243C22C5A90, 16 bytes long.
 Data: < g,&#194;C           > 10 67 2C C2 43 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000243C22C6120, 16 bytes long.
 Data: <&#232;f,&#194;C           > E8 66 2C C2 43 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000243C22C0180, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x00000243C22C5450, 16 bytes long.
 Data: <&#192;f,&#194;C           > C0 66 2C C2 43 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000243C22C0120, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x00000243C22C5770, 16 bytes long.
 Data: < f,&#194;C           > 08 66 2C C2 43 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000243C22C5860, 16 bytes long.
 Data: <&#224;e,&#194;C           > E0 65 2C C2 43 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000243C22C62B0, 16 bytes long.
 Data: <&#184;e,&#194;C           > B8 65 2C C2 43 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000243C22C5810, 16 bytes long.
 Data: < e,&#194;C           > 90 65 2C C2 43 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000243C22C59F0, 16 bytes long.
 Data: <he,&#194;C           > 68 65 2C C2 43 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000243C22C5F40, 16 bytes long.
 Data: <@e,&#194;C           > 40 65 2C C2 43 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000243C22C59A0, 16 bytes long.
 Data: <&#224;M,&#194;C           > E0 4D 2C C2 43 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000243C22C4DE0, 40 bytes long.
 Data: <&#160;Y,&#194;C   @  &#196;C   > A0 59 2C C2 43 02 00 00 40 80 08 C4 43 02 00 00 
{262} normal block at 0x00000243C22C53B0, 16 bytes long.
 Data: < e,&#194;C           > 20 65 2C C2 43 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000243C22C5F90, 16 bytes long.
 Data: <&#248;d,&#194;C           > F8 64 2C C2 43 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000243C22BFB20, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x00000243C22C5400, 16 bytes long.
 Data: <&#208;d,&#194;C           > D0 64 2C C2 43 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000243C22C64D0, 992 bytes long.
 Data: < T,&#194;C    &#251;+&#194;C   > 00 54 2C C2 43 02 00 00 20 FB 2B C2 43 02 00 00 
{94} normal block at 0x00000243C22BFB80, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x00000243C22BAB40, 16 bytes long.
 Data: <&#208;&#237;*&#194;C           > D0 ED 2A C2 43 02 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x00000243C22AEDD0, 40 bytes long.
 Data: <@&#171;+&#194;C    &#251;+&#194;C   > 40 AB 2B C2 43 02 00 00 80 FB 2B C2 43 02 00 00 
{71} normal block at 0x00000243C22BA9B0, 16 bytes long.
 Data: < &#234;&#253;a&#246;           > 80 EA FD 61 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000243C22BA960, 16 bytes long.
 Data: <@&#233;&#253;a&#246;           > 40 E9 FD 61 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000243C22BAF50, 16 bytes long.
 Data: <&#248;W&#250;a&#246;           > F8 57 FA 61 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000243C22BA5F0, 16 bytes long.
 Data: <&#216;W&#250;a&#246;           > D8 57 FA 61 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000243C22BAB90, 16 bytes long.
 Data: <P &#250;a&#246;           > 50 04 FA 61 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000243C22BB0E0, 16 bytes long.
 Data: <0 &#250;a&#246;           > 30 04 FA 61 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000243C22BA870, 16 bytes long.
 Data: <&#224; &#250;a&#246;           > E0 02 FA 61 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000243C22BAA50, 16 bytes long.
 Data: <  &#250;a&#246;           > 10 04 FA 61 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000243C22BA5A0, 16 bytes long.
 Data: <p &#250;a&#246;           > 70 04 FA 61 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000243C22BA780, 16 bytes long.
 Data: < &#192;&#248;a&#246;           > 18 C0 F8 61 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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