Task 38624316

Name HIF2A_2_A41_A31_r0_5-QUICO_ATM_GAFF2_NAGL_hif2a_2-4-6-RND5920_0
Workunit 31574731
Created 22 Apr 2026, 18:56:26 UTC
Sent 22 Apr 2026, 18:56:31 UTC
Report deadline 27 Apr 2026, 18:56:31 UTC
Received 23 Apr 2026, 1:13:53 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 506550
Run time 4 hours 31 min 42 sec
CPU time 4 hours 31 min 7 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 83,073.64 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 484.26 MB
Peak swap size 12.79 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
13:42:10 (28272): wrapper (7.9.26016): starting
13:42:10 (28272): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A41_A31_0.pdb
QB_A41_A31_0.xml
QB_A41_A31.inpcrd
QB_A41_A31_input.yaml
QB_A41_A31.pdb
QB_A41_A31.prmtop
QB_A41_A31_sys.xml
run.bat
run.sh
13:42:11 (28272): Library/usr/bin/tar.exe exited; CPU time 0.000000
13:42:11 (28272): 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
18:13:28 (28272): C:/Windows/system32/cmd.exe exited; CPU time 16267.796875
18:13:28 (28272): called boinc_finish(0)
0 bytes in 0 Free Blocks.
566 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: 211496907 bytes.
Dumping objects ->
{3835320} normal block at 0x000001B222912B50, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835309} normal block at 0x000001B222912FB0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835298} normal block at 0x000001B222912530, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835287} normal block at 0x000001B220C96120, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835276} normal block at 0x000001B220C96430, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835245} normal block at 0x000001B2229DA450, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835234} normal block at 0x000001B220C948A0, 155 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) : {3835231} normal block at 0x000001B220C8D490, 8 bytes long.
 Data: <   !&#178;   > 00 00 08 21 B2 01 00 00 
{3834583} normal block at 0x000001B220C93B80, 155 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833959} normal block at 0x000001B220C8D5D0, 8 bytes long.
 Data: < Z&#166;"&#178;   > 80 5A A6 22 B2 01 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001B220C81280, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001B220C82610, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x000001B220C96D80, 16 bytes long.
 Data: <&#200;z&#201; &#178;           > C8 7A C9 20 B2 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001B220C97320, 16 bytes long.
 Data: <&#160;z&#201; &#178;           > A0 7A C9 20 B2 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001B220C91300, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x000001B220C96970, 16 bytes long.
 Data: <xz&#201; &#178;           > 78 7A C9 20 B2 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001B220C976E0, 16 bytes long.
 Data: <Pz&#201; &#178;           > 50 7A C9 20 B2 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001B220C97690, 16 bytes long.
 Data: <(z&#201; &#178;           > 28 7A C9 20 B2 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001B220C97230, 16 bytes long.
 Data: < z&#201; &#178;           > 00 7A C9 20 B2 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001B220C964A0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x000001B220C96FB0, 16 bytes long.
 Data: <h&#242;&#199; &#178;           > 68 F2 C7 20 B2 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001B220C91120, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x000001B220C97640, 16 bytes long.
 Data: <@&#242;&#199; &#178;           > 40 F2 C7 20 B2 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001B220C969C0, 16 bytes long.
 Data: < &#242;&#199; &#178;           > 18 F2 C7 20 B2 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001B220C97550, 16 bytes long.
 Data: <&#240;&#241;&#199; &#178;           > F0 F1 C7 20 B2 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001B220C96880, 16 bytes long.
 Data: <&#200;&#241;&#199; &#178;           > C8 F1 C7 20 B2 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001B220C97460, 16 bytes long.
 Data: <&#160;&#241;&#199; &#178;           > A0 F1 C7 20 B2 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001B220C971E0, 16 bytes long.
 Data: <x&#241;&#199; &#178;           > 78 F1 C7 20 B2 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001B220C910C0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x000001B220C97500, 16 bytes long.
 Data: <P&#241;&#199; &#178;           > 50 F1 C7 20 B2 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001B220C7F150, 320 bytes long.
 Data: < u&#201; &#178;   &#192; &#201; &#178;   > 00 75 C9 20 B2 01 00 00 C0 10 C9 20 B2 01 00 00 
{275} normal block at 0x000001B220C970A0, 16 bytes long.
 Data: <&#224;y&#201; &#178;           > E0 79 C9 20 B2 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001B220C974B0, 16 bytes long.
 Data: <&#184;y&#201; &#178;           > B8 79 C9 20 B2 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001B220C91720, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x000001B220C975A0, 16 bytes long.
 Data: < y&#201; &#178;           > 90 79 C9 20 B2 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001B220C90F40, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x000001B220C972D0, 16 bytes long.
 Data: <&#216;x&#201; &#178;           > D8 78 C9 20 B2 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001B220C975F0, 16 bytes long.
 Data: <&#176;x&#201; &#178;           > B0 78 C9 20 B2 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001B220C973C0, 16 bytes long.
 Data: < x&#201; &#178;           > 88 78 C9 20 B2 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001B220C96E70, 16 bytes long.
 Data: <`x&#201; &#178;           > 60 78 C9 20 B2 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001B220C96BF0, 16 bytes long.
 Data: <8x&#201; &#178;           > 38 78 C9 20 B2 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001B220C97410, 16 bytes long.
 Data: < x&#201; &#178;           > 10 78 C9 20 B2 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001B220C96920, 16 bytes long.
 Data: <@`&#201; &#178;           > 40 60 C9 20 B2 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001B220C96040, 40 bytes long.
 Data: < i&#201; &#178;   P&#164; "&#178;   > 20 69 C9 20 B2 01 00 00 50 A4 9D 22 B2 01 00 00 
{261} normal block at 0x000001B220C967E0, 16 bytes long.
 Data: <&#240;w&#201; &#178;           > F0 77 C9 20 B2 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001B220C96F60, 16 bytes long.
 Data: <&#200;w&#201; &#178;           > C8 77 C9 20 B2 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001B220C917E0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x000001B220C96830, 16 bytes long.
 Data: <&#160;w&#201; &#178;           > A0 77 C9 20 B2 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001B220C977A0, 992 bytes long.
 Data: <0h&#201; &#178;   &#224; &#201; &#178;   > 30 68 C9 20 B2 01 00 00 E0 17 C9 20 B2 01 00 00 
{93} normal block at 0x000001B220C90EE0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x000001B220C8DC10, 16 bytes long.
 Data: <&#240;e&#201; &#178;           > F0 65 C9 20 B2 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000001B220C965F0, 40 bytes long.
 Data: < &#220;&#200; &#178;   &#224; &#201; &#178;   > 10 DC C8 20 B2 01 00 00 E0 0E C9 20 B2 01 00 00 
{70} normal block at 0x000001B220C8DA80, 16 bytes long.
 Data: < &#234;&#227;&#135;&#247;           > 80 EA E3 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001B220C8DF30, 16 bytes long.
 Data: <@&#233;&#227;&#135;&#247;           > 40 E9 E3 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001B220C8D940, 16 bytes long.
 Data: <&#248;W&#224;&#135;&#247;           > F8 57 E0 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001B220C8DD50, 16 bytes long.
 Data: <&#216;W&#224;&#135;&#247;           > D8 57 E0 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001B220C8D620, 16 bytes long.
 Data: <P &#224;&#135;&#247;           > 50 04 E0 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001B220C8D1C0, 16 bytes long.
 Data: <0 &#224;&#135;&#247;           > 30 04 E0 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001B220C8DEE0, 16 bytes long.
 Data: <&#224; &#224;&#135;&#247;           > E0 02 E0 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001B220C8DCB0, 16 bytes long.
 Data: <  &#224;&#135;&#247;           > 10 04 E0 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001B220C8D120, 16 bytes long.
 Data: <p &#224;&#135;&#247;           > 70 04 E0 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001B220C8D710, 16 bytes long.
 Data: < &#192;&#222;&#135;&#247;           > 18 C0 DE 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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