Task 38613993

Name p38_A27_A32_r0_1-QUICO_ATM_OpenFF_p38-1-6-RND8762_0
Workunit 31566398
Created 17 Apr 2026, 6:11:36 UTC
Sent 17 Apr 2026, 6:11:44 UTC
Report deadline 22 Apr 2026, 6:11:44 UTC
Received 17 Apr 2026, 16:06:37 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 651345
Run time 5 hours 45 min 47 sec
CPU time 5 hours 18 min 25 sec
Validate state Invalid
Credit 0.00
Device peak FLOPS 36,135.86 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 672.57 MB
Peak swap size 12.99 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
 (0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
05:21:19 (640): wrapper (7.9.26016): starting
05:21:19 (640): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A32_0.pdb
QB_A27_A32_0.xml
QB_A27_A32.inpcrd
QB_A27_A32_input.yaml
QB_A27_A32.pdb
QB_A27_A32.prmtop
QB_A27_A32_sys.xml
run.bat
run.sh
05:21:20 (640): Library/usr/bin/tar.exe exited; CPU time 0.000000
05:21:20 (640): 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\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
11:06:29 (640): C:/Windows/system32/cmd.exe exited; CPU time 19105.578125
11:06:29 (640): app exit status: 0x16
11:06:29 (640): called boinc_finish(195)
0 bytes in 0 Free Blocks.
726 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: 254118169 bytes.
Dumping objects ->
{3835564} normal block at 0x0000018716DD17E0, 48 bytes long.
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{3835553} normal block at 0x0000018716DD1BD0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835542} normal block at 0x0000018716DD1930, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835531} normal block at 0x0000018716DD1CB0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835520} normal block at 0x0000018716DD18C0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835489} normal block at 0x0000018716F66340, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835478} normal block at 0x00000187151FB570, 235 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) : {3835475} normal block at 0x000001871520D2A0, 8 bytes long.
 Data: <    &#135;   > 00 00 1C 15 87 01 00 00 
{3834699} normal block at 0x00000187151FB820, 235 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 0x000001871520DCA0, 8 bytes long.
 Data: < &#212;  &#135;   > 20 D4 1F 15 87 01 00 00 
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x0000018715200C00, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000187152018A0, 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 0x0000018715214CE0, 16 bytes long.
 Data: < \! &#135;           > 98 5C 21 15 87 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000018715214920, 16 bytes long.
 Data: <p\! &#135;           > 70 5C 21 15 87 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000187152106F0, 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 0x0000018715214C40, 16 bytes long.
 Data: <H\! &#135;           > 48 5C 21 15 87 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000018715214E20, 16 bytes long.
 Data: < \! &#135;           > 20 5C 21 15 87 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000187152150F0, 16 bytes long.
 Data: <&#248;[! &#135;           > F8 5B 21 15 87 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000187152152D0, 16 bytes long.
 Data: <&#208;[! &#135;           > D0 5B 21 15 87 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000187151FC3C0, 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 0x0000018715214790, 16 bytes long.
 Data: <X ! &#135;           > 58 01 21 15 87 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000018715210FF0, 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 0x0000018715214FB0, 16 bytes long.
 Data: <0 ! &#135;           > 30 01 21 15 87 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000187152154B0, 16 bytes long.
 Data: <  ! &#135;           > 08 01 21 15 87 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000018715215280, 16 bytes long.
 Data: <&#224; ! &#135;           > E0 00 21 15 87 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000018715214BA0, 16 bytes long.
 Data: <&#184; ! &#135;           > B8 00 21 15 87 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000018715215460, 16 bytes long.
 Data: <  ! &#135;           > 90 00 21 15 87 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000018715214B00, 16 bytes long.
 Data: <h ! &#135;           > 68 00 21 15 87 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000018715210ED0, 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 0x0000018715215370, 16 bytes long.
 Data: <@ ! &#135;           > 40 00 21 15 87 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000018715210040, 320 bytes long.
 Data: <pS! &#135;   &#208; ! &#135;   > 70 53 21 15 87 01 00 00 D0 0E 21 15 87 01 00 00 
{271} normal block at 0x0000018715215230, 16 bytes long.
 Data: <&#176;[! &#135;           > B0 5B 21 15 87 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000018715215320, 16 bytes long.
 Data: < [! &#135;           > 88 5B 21 15 87 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000018715210E10, 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 0x00000187152148D0, 16 bytes long.
 Data: <`[! &#135;           > 60 5B 21 15 87 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000018715210A50, 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 0x0000018715214C90, 16 bytes long.
 Data: <&#168;Z! &#135;           > A8 5A 21 15 87 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000187152146A0, 16 bytes long.
 Data: < Z! &#135;           > 80 5A 21 15 87 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000018715214970, 16 bytes long.
 Data: <XZ! &#135;           > 58 5A 21 15 87 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000018715214B50, 16 bytes long.
 Data: <0Z! &#135;           > 30 5A 21 15 87 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000187152147E0, 16 bytes long.
 Data: < Z! &#135;           > 08 5A 21 15 87 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000018715214DD0, 16 bytes long.
 Data: <&#224;Y! &#135;           > E0 59 21 15 87 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000187152153C0, 16 bytes long.
 Data: <p&#224;  &#135;           > 70 E0 1F 15 87 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000187151FE070, 40 bytes long.
 Data: <&#192;S! &#135;   @c&#246; &#135;   > C0 53 21 15 87 01 00 00 40 63 F6 16 87 01 00 00 
{257} normal block at 0x0000018715214830, 16 bytes long.
 Data: <&#192;Y! &#135;           > C0 59 21 15 87 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000018715214BF0, 16 bytes long.
 Data: < Y! &#135;           > 98 59 21 15 87 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000018715210990, 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 0x0000018715214D80, 16 bytes long.
 Data: <pY! &#135;           > 70 59 21 15 87 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x0000018715215970, 992 bytes long.
 Data: < M! &#135;    	! &#135;   > 80 4D 21 15 87 01 00 00 90 09 21 15 87 01 00 00 
{89} normal block at 0x0000018715210810, 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 0x000001871520DA70, 16 bytes long.
 Data: <&#208;&#173;  &#135;           > D0 AD 1F 15 87 01 00 00 00 00 00 00 00 00 00 00 
{87} normal block at 0x00000187151FADD0, 40 bytes long.
 Data: <p&#218;  &#135;     ! &#135;   > 70 DA 20 15 87 01 00 00 10 08 21 15 87 01 00 00 
{66} normal block at 0x000001871520DC50, 16 bytes long.
 Data: < &#234;8 &#246;           > 80 EA 38 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001871520D340, 16 bytes long.
 Data: <@&#233;8 &#246;           > 40 E9 38 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001871520CDF0, 16 bytes long.
 Data: <&#248;W5 &#246;           > F8 57 35 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001871520CF80, 16 bytes long.
 Data: <&#216;W5 &#246;           > D8 57 35 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001871520CF30, 16 bytes long.
 Data: <P 5 &#246;           > 50 04 35 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001871520D160, 16 bytes long.
 Data: <0 5 &#246;           > 30 04 35 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001871520D570, 16 bytes long.
 Data: <&#224; 5 &#246;           > E0 02 35 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001871520CEE0, 16 bytes long.
 Data: <  5 &#246;           > 10 04 35 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001871520CDA0, 16 bytes long.
 Data: <p 5 &#246;           > 70 04 35 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001871520D840, 16 bytes long.
 Data: < &#192;3 &#246;           > 18 C0 33 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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