Task 38582101

Name HIF2A_A24_A43_r0_1-QUICO_ATM_GAFF2_LOMAP_HIF2A-0-5-RND2310_2
Workunit 31545961
Created 12 Dec 2025, 21:04:44 UTC
Sent 12 Dec 2025, 21:04:53 UTC
Report deadline 17 Dec 2025, 21:04:53 UTC
Received 12 Dec 2025, 23:19:54 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 627850
Run time 2 min 54 sec
CPU time
Validate state Invalid
Credit 0.00
Device peak FLOPS 14,495.90 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 43.31 MB
Peak swap size 32.24 MB
Peak disk usage 2.63 GB

Stderr output

<core_client_version>7.20.2</core_client_version>
<![CDATA[
<message>
(unknown error) - exit code 195 (0xc3)</message>
<stderr_txt>
01:16:11 (10992): wrapper (7.9.26016): starting
01:16:11 (10992): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A24_A43_0.xml
QB_A24_A43.inpcrd
QB_A24_A43_input.yaml
QB_A24_A43.prmtop
run.bat
run.sh
01:16:17 (10992): Library/usr/bin/tar.exe exited; CPU time 0.015625
01:16:17 (10992): 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\41\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\41\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\41\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
  File "C:\ProgramData\BOINC\slots\41\Lib\site-packages\atom_openmm\rbfe_production.py", line 29, in rbfe_production
    rx = openmm_job_RBFE(
         ^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\41\Lib\site-packages\atom_openmm\openmm_async_re.py", line 408, in __init__
    super().__init__(command_file, options)
  File "C:\ProgramData\BOINC\slots\41\Lib\site-packages\atom_openmm\openmm_async_re.py", line 23, in __init__
    super().__init__(command_file, options)
  File "C:\ProgramData\BOINC\slots\41\Lib\site-packages\atom_openmm\async_re.py", line 53, in __init__
    self._checkInput()
  File "C:\ProgramData\BOINC\slots\41\Lib\site-packages\atom_openmm\openmm_async_re.py", line 265, in _checkInput
    super()._checkInput()
  File "C:\ProgramData\BOINC\slots\41\Lib\site-packages\atom_openmm\async_re.py", line 157, in _checkInput
    self._exit('JOB_TRANSPORT needs to be specified')
  File "C:\ProgramData\BOINC\slots\41\Lib\site-packages\atom_openmm\async_re.py", line 69, in _exit
    self.checkpointJob()
  File "C:\ProgramData\BOINC\slots\41\Lib\site-packages\atom_openmm\openmm_async_re.py", line 47, in checkpointJob
    for repl in range(self.nreplicas):
                      ^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\41\Lib\site-packages\atom_openmm\async_re.py", line 131, in __getattribute__
    return object.__getattribute__(self,name)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
AttributeError: 'openmm_job_RBFE' object has no attribute 'nreplicas'
01:16:37 (10992): C:/Windows/system32/cmd.exe exited; CPU time 0.000000
01:16:37 (10992): app exit status: 0x16
01:16:37 (10992): called boinc_finish(195)
0 bytes in 0 Free Blocks.
616 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: 293077 bytes.
Dumping objects ->
{3835305} normal block at 0x000001CEC40E0990, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835294} normal block at 0x000001CEC40E1410, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835283} normal block at 0x000001CEC40E13A0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835272} normal block at 0x000001CEC40E0A70, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835261} normal block at 0x000001CEC40E0A00, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835230} normal block at 0x000001CEC41D1620, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835219} normal block at 0x000001CEC4230BF0, 180 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) : {3835215} normal block at 0x000001CEC2427A30, 8 bytes long.
 Data: <  5&#194;&#206;   > 00 00 35 C2 CE 01 00 00 
{3834569} normal block at 0x000001CEC4230470, 180 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833945} normal block at 0x000001CEC2428840, 8 bytes long.
 Data: <&#128; &&#196;&#206;   > 80 1B 26 C4 CE 01 00 00 
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x000001CEC2431980, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001CEC241AB20, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{288} normal block at 0x000001CEC2432F10, 16 bytes long.
 Data: <&#184;;C&#194;&#206;           > B8 3B 43 C2 CE 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001CEC2432BA0, 16 bytes long.
 Data: <&#144;;C&#194;&#206;           > 90 3B 43 C2 CE 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001CEC242DFD0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{285} normal block at 0x000001CEC24337D0, 16 bytes long.
 Data: <h;C&#194;&#206;           > 68 3B 43 C2 CE 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001CEC2433780, 16 bytes long.
 Data: <@;C&#194;&#206;           > 40 3B 43 C2 CE 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001CEC2433730, 16 bytes long.
 Data: < ;C&#194;&#206;           > 18 3B 43 C2 CE 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001CEC2432B50, 16 bytes long.
 Data: <&#240;:C&#194;&#206;           > F0 3A 43 C2 CE 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001CEC242CE10, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{280} normal block at 0x000001CEC24336E0, 16 bytes long.
 Data: <H[A&#194;&#206;           > 48 5B 41 C2 CE 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001CEC242E030, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{278} normal block at 0x000001CEC2432B00, 16 bytes long.
 Data: < [A&#194;&#206;           > 20 5B 41 C2 CE 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001CEC2432AB0, 16 bytes long.
 Data: <&#248;ZA&#194;&#206;           > F8 5A 41 C2 CE 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001CEC2432EC0, 16 bytes long.
 Data: <&#208;ZA&#194;&#206;           > D0 5A 41 C2 CE 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001CEC2432A10, 16 bytes long.
 Data: <&#168;ZA&#194;&#206;           > A8 5A 41 C2 CE 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001CEC24333C0, 16 bytes long.
 Data: <&#128;ZA&#194;&#206;           > 80 5A 41 C2 CE 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001CEC2432D80, 16 bytes long.
 Data: <XZA&#194;&#206;           > 58 5A 41 C2 CE 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001CEC242DF70, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{270} normal block at 0x000001CEC2433050, 16 bytes long.
 Data: <0ZA&#194;&#206;           > 30 5A 41 C2 CE 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001CEC2415A30, 320 bytes long.
 Data: <P0C&#194;&#206;   p&#223;B&#194;&#206;   > 50 30 43 C2 CE 01 00 00 70 DF 42 C2 CE 01 00 00 
{268} normal block at 0x000001CEC2432A60, 16 bytes long.
 Data: <&#208;:C&#194;&#206;           > D0 3A 43 C2 CE 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001CEC2433640, 16 bytes long.
 Data: <&#168;:C&#194;&#206;           > A8 3A 43 C2 CE 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001CEC242E150, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{265} normal block at 0x000001CEC24332D0, 16 bytes long.
 Data: <&#128;:C&#194;&#206;           > 80 3A 43 C2 CE 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001CEC242DC10, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{263} normal block at 0x000001CEC2432E70, 16 bytes long.
 Data: <&#200;9C&#194;&#206;           > C8 39 43 C2 CE 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001CEC2433230, 16 bytes long.
 Data: <&#160;9C&#194;&#206;           > A0 39 43 C2 CE 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001CEC24329C0, 16 bytes long.
 Data: <x9C&#194;&#206;           > 78 39 43 C2 CE 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001CEC2432970, 16 bytes long.
 Data: <P9C&#194;&#206;           > 50 39 43 C2 CE 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001CEC24335F0, 16 bytes long.
 Data: <(9C&#194;&#206;           > 28 39 43 C2 CE 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001CEC2433280, 16 bytes long.
 Data: < 9C&#194;&#206;           > 00 39 43 C2 CE 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001CEC2433000, 16 bytes long.
 Data: < &#203;B&#194;&#206;           > 00 CB 42 C2 CE 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001CEC242CB00, 40 bytes long.
 Data: < 0C&#194;&#206;      &#196;&#206;   > 00 30 43 C2 CE 01 00 00 20 16 1D C4 CE 01 00 00 
{254} normal block at 0x000001CEC2433820, 16 bytes long.
 Data: <&#224;8C&#194;&#206;           > E0 38 43 C2 CE 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001CEC2433370, 16 bytes long.
 Data: <&#184;8C&#194;&#206;           > B8 38 43 C2 CE 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000001CEC242DBB0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{251} normal block at 0x000001CEC2432E20, 16 bytes long.
 Data: <&#144;8C&#194;&#206;           > 90 38 43 C2 CE 01 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x000001CEC2433890, 992 bytes long.
 Data: < .C&#194;&#206;   &#176;&#219;B&#194;&#206;   > 20 2E 43 C2 CE 01 00 00 B0 DB 42 C2 CE 01 00 00 
{86} normal block at 0x000001CEC242D9D0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{85} normal block at 0x000001CEC2428200, 16 bytes long.
 Data: <p&#203;B&#194;&#206;           > 70 CB 42 C2 CE 01 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x000001CEC242CB70, 40 bytes long.
 Data: < &#130;B&#194;&#206;   &#208;&#217;B&#194;&#206;   > 00 82 42 C2 CE 01 00 00 D0 D9 42 C2 CE 01 00 00 
{63} normal block at 0x000001CEC24282A0, 16 bytes long.
 Data: <&#128;&#234;&#156; &#247;           > 80 EA 9C 11 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001CEC2427E40, 16 bytes long.
 Data: <@&#233;&#156; &#247;           > 40 E9 9C 11 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001CEC24287F0, 16 bytes long.
 Data: <&#248;W  &#247;           > F8 57 99 11 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001CEC24287A0, 16 bytes long.
 Data: <&#216;W  &#247;           > D8 57 99 11 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001CEC2428750, 16 bytes long.
 Data: <P   &#247;           > 50 04 99 11 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001CEC2428700, 16 bytes long.
 Data: <0   &#247;           > 30 04 99 11 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001CEC2428020, 16 bytes long.
 Data: <&#224;   &#247;           > E0 02 99 11 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001CEC24282F0, 16 bytes long.
 Data: <    &#247;           > 10 04 99 11 F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000001CEC2428660, 16 bytes long.
 Data: <p   &#247;           > 70 04 99 11 F7 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x000001CEC24286B0, 16 bytes long.
 Data: < &#192;&#151; &#247;           > 18 C0 97 11 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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