Task 38620142

Name hif2a_2_A39_A31_r0_4-QUICO_ATM_OpenFF_NAGL_hif2a_2-5-6-RND0078_0
Workunit 31571405
Created 19 Apr 2026, 5:52:32 UTC
Sent 19 Apr 2026, 5:52:52 UTC
Report deadline 24 Apr 2026, 5:52:52 UTC
Received 19 Apr 2026, 8:04:08 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 627914
Run time 2 hours 0 min 17 sec
CPU time 2 hours 0 min 17 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 84,059.67 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 512.41 MB
Peak swap size 12.76 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
02:07:52 (46004): wrapper (7.9.26016): starting
02:07:52 (46004): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A39_A31_0.pdb
QB_A39_A31_0.xml
QB_A39_A31.inpcrd
QB_A39_A31_input.yaml
QB_A39_A31.pdb
QB_A39_A31.prmtop
QB_A39_A31_sys.xml
run.bat
run.sh
02:07:53 (46004): Library/usr/bin/tar.exe exited; CPU time 0.000000
02:07:53 (46004): 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.
tar: run.log: file changed as we read it
04:03:37 (46004): C:/Windows/system32/cmd.exe exited; CPU time 7217.453125
04:03:37 (46004): called boinc_finish(0)
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: 151051343 bytes.
Dumping objects ->
{3835632} normal block at 0x000001A43563D370, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835621} normal block at 0x000001A43563D060, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835610} normal block at 0x000001A43563DA70, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835599} normal block at 0x000001A43563CDC0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835588} normal block at 0x000001A43563DBC0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835557} normal block at 0x000001A43738DD90, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835546} normal block at 0x000001A4373EF0E0, 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) : {3835543} normal block at 0x000001A43560D9E0, 8 bytes long.
 Data: <  &#174;5&#164;   > 00 00 AE 35 A4 01 00 00 
{3834738} normal block at 0x000001A4373EEE20, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833977} normal block at 0x000001A43560DB20, 8 bytes long.
 Data: <@&#184;c5&#164;   > 40 B8 63 35 A4 01 00 00 
..\zip\boinc_zip.cpp(122) : {320} normal block at 0x000001A435601100, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{305} normal block at 0x000001A4356025A0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{304} normal block at 0x000001A4356165D0, 16 bytes long.
 Data: <&#200;ma5&#164;           > C8 6D 61 35 A4 01 00 00 00 00 00 00 00 00 00 00 
{303} normal block at 0x000001A435615EF0, 16 bytes long.
 Data: <&#160;ma5&#164;           > A0 6D 61 35 A4 01 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x000001A435610670, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{301} normal block at 0x000001A435616490, 16 bytes long.
 Data: <xma5&#164;           > 78 6D 61 35 A4 01 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000001A435615EA0, 16 bytes long.
 Data: <Pma5&#164;           > 50 6D 61 35 A4 01 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000001A435616350, 16 bytes long.
 Data: <(ma5&#164;           > 28 6D 61 35 A4 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001A435615E50, 16 bytes long.
 Data: < ma5&#164;           > 00 6D 61 35 A4 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001A435614440, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{296} normal block at 0x000001A435615E00, 16 bytes long.
 Data: <&#232;&#245;_5&#164;           > E8 F5 5F 35 A4 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001A43560F9B0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{294} normal block at 0x000001A435616800, 16 bytes long.
 Data: <&#192;&#245;_5&#164;           > C0 F5 5F 35 A4 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001A4356162B0, 16 bytes long.
 Data: < &#245;_5&#164;           > 98 F5 5F 35 A4 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001A4356161C0, 16 bytes long.
 Data: <p&#245;_5&#164;           > 70 F5 5F 35 A4 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001A435615AE0, 16 bytes long.
 Data: <H&#245;_5&#164;           > 48 F5 5F 35 A4 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001A435615DB0, 16 bytes long.
 Data: < &#245;_5&#164;           > 20 F5 5F 35 A4 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001A435616120, 16 bytes long.
 Data: <&#248;&#244;_5&#164;           > F8 F4 5F 35 A4 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001A43560FEF0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{286} normal block at 0x000001A435615FE0, 16 bytes long.
 Data: <&#208;&#244;_5&#164;           > D0 F4 5F 35 A4 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001A4355FF4D0, 320 bytes long.
 Data: <&#224;_a5&#164;   &#240;&#254;`5&#164;   > E0 5F 61 35 A4 01 00 00 F0 FE 60 35 A4 01 00 00 
{284} normal block at 0x000001A4356160D0, 16 bytes long.
 Data: <&#224;la5&#164;           > E0 6C 61 35 A4 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001A435615D10, 16 bytes long.
 Data: <&#184;la5&#164;           > B8 6C 61 35 A4 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001A435610610, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{281} normal block at 0x000001A435616080, 16 bytes long.
 Data: < la5&#164;           > 90 6C 61 35 A4 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001A43560F830, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{279} normal block at 0x000001A4356163A0, 16 bytes long.
 Data: <&#216;ka5&#164;           > D8 6B 61 35 A4 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001A4356167B0, 16 bytes long.
 Data: <&#176;ka5&#164;           > B0 6B 61 35 A4 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001A435615C20, 16 bytes long.
 Data: < ka5&#164;           > 88 6B 61 35 A4 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001A435615BD0, 16 bytes long.
 Data: <`ka5&#164;           > 60 6B 61 35 A4 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001A435616170, 16 bytes long.
 Data: <8ka5&#164;           > 38 6B 61 35 A4 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001A435615F90, 16 bytes long.
 Data: < ka5&#164;           > 10 6B 61 35 A4 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001A435615CC0, 16 bytes long.
 Data: < ?a5&#164;           > 00 3F 61 35 A4 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001A435613F00, 40 bytes long.
 Data: <&#192;\a5&#164;    &#221;87&#164;   > C0 5C 61 35 A4 01 00 00 90 DD 38 37 A4 01 00 00 
{270} normal block at 0x000001A435616300, 16 bytes long.
 Data: <&#240;ja5&#164;           > F0 6A 61 35 A4 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001A435616210, 16 bytes long.
 Data: <&#200;ja5&#164;           > C8 6A 61 35 A4 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001A4356100D0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{267} normal block at 0x000001A435616580, 16 bytes long.
 Data: <&#160;ja5&#164;           > A0 6A 61 35 A4 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001A435616AA0, 992 bytes long.
 Data: < ea5&#164;   &#208; a5&#164;   > 80 65 61 35 A4 01 00 00 D0 00 61 35 A4 01 00 00 
{102} normal block at 0x000001A4356103D0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{101} normal block at 0x000001A43560D8A0, 16 bytes long.
 Data: <p?a5&#164;           > 70 3F 61 35 A4 01 00 00 00 00 00 00 00 00 00 00 
{100} normal block at 0x000001A435613F70, 40 bytes long.
 Data: <&#160;&#216;`5&#164;   &#208; a5&#164;   > A0 D8 60 35 A4 01 00 00 D0 03 61 35 A4 01 00 00 
{79} normal block at 0x000001A43560E250, 16 bytes long.
 Data: < &#234; m&#246;           > 80 EA 15 6D F6 7F 00 00 00 00 00 00 00 00 00 00 
{78} normal block at 0x000001A43560D4E0, 16 bytes long.
 Data: <@&#233; m&#246;           > 40 E9 15 6D F6 7F 00 00 00 00 00 00 00 00 00 00 
{77} normal block at 0x000001A43560DE40, 16 bytes long.
 Data: <&#248;W m&#246;           > F8 57 12 6D F6 7F 00 00 00 00 00 00 00 00 00 00 
{76} normal block at 0x000001A43560D710, 16 bytes long.
 Data: <&#216;W m&#246;           > D8 57 12 6D F6 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x000001A43560D7B0, 16 bytes long.
 Data: <P  m&#246;           > 50 04 12 6D F6 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x000001A43560D6C0, 16 bytes long.
 Data: <0  m&#246;           > 30 04 12 6D F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000001A43560E390, 16 bytes long.
 Data: <&#224;  m&#246;           > E0 02 12 6D F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001A43560E430, 16 bytes long.
 Data: <   m&#246;           > 10 04 12 6D F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001A43560D620, 16 bytes long.
 Data: <p  m&#246;           > 70 04 12 6D F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001A43560D670, 16 bytes long.
 Data: < &#192; m&#246;           > 18 C0 10 6D F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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