Task 38625387

Name hif2a_2_A11_A07_r0_5-QUICO_ATM_OpenFF_NAGL_hif2a_2-2-6-RND4818_2
Workunit 31570230
Created 23 Apr 2026, 15:53:52 UTC
Sent 23 Apr 2026, 15:53:59 UTC
Report deadline 28 Apr 2026, 15:53:59 UTC
Received 23 Apr 2026, 18:16:29 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 648012
Run time 2 hours 15 min 17 sec
CPU time 2 hours 14 min 33 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 26,737.47 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 498.62 MB
Peak swap size 9.58 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
09:00:51 (46804): wrapper (7.9.26016): starting
09:00:51 (46804): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A11_A07_0.pdb
QB_A11_A07_0.xml
QB_A11_A07.inpcrd
QB_A11_A07_input.yaml
QB_A11_A07.pdb
QB_A11_A07.prmtop
QB_A11_A07_sys.xml
run.bat
run.sh
09:00:52 (46804): Library/usr/bin/tar.exe exited; CPU time 0.000000
09:00:52 (46804): 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
11:15:00 (46804): C:/Windows/system32/cmd.exe exited; CPU time 8073.390625
11:15:00 (46804): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 149236215 bytes.
Dumping objects ->
{3835434} normal block at 0x0000021B84F3A4D0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835423} normal block at 0x0000021B830668D0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835412} normal block at 0x0000021B83066940, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835401} normal block at 0x0000021B83066D30, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835390} normal block at 0x0000021B83066F60, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835359} normal block at 0x0000021B84F47150, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835346} normal block at 0x0000021B8305CFA0, 8 bytes long.
 Data: <  V&#131;    > 00 00 56 83 1B 02 00 00 
{3833963} normal block at 0x0000021B8305D950, 8 bytes long.
 Data: <&#208;&#234; &#131;    > D0 EA 13 83 1B 02 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x0000021B83050BC0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000021B83052400, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x0000021B83067EA0, 16 bytes long.
 Data: <&#200;&#131; &#131;            > C8 83 06 83 1B 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000021B83067680, 16 bytes long.
 Data: <&#160;&#131; &#131;            > A0 83 06 83 1B 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000021B830617E0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x0000021B83067810, 16 bytes long.
 Data: <x&#131; &#131;            > 78 83 06 83 1B 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000021B83067DB0, 16 bytes long.
 Data: <P&#131; &#131;            > 50 83 06 83 1B 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000021B83068030, 16 bytes long.
 Data: <(&#131; &#131;            > 28 83 06 83 1B 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000021B83067B30, 16 bytes long.
 Data: < &#131; &#131;            > 00 83 06 83 1B 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000021B83066E10, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x0000021B83067590, 16 bytes long.
 Data: <   &#131;            > 08 08 05 83 1B 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000021B83060E20, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x0000021B83067860, 16 bytes long.
 Data: <&#224;  &#131;            > E0 07 05 83 1B 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000021B83067720, 16 bytes long.
 Data: <&#184;  &#131;            > B8 07 05 83 1B 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000021B83067EF0, 16 bytes long.
 Data: <   &#131;            > 90 07 05 83 1B 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000021B830673B0, 16 bytes long.
 Data: <h  &#131;            > 68 07 05 83 1B 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000021B830670E0, 16 bytes long.
 Data: <@  &#131;            > 40 07 05 83 1B 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000021B830676D0, 16 bytes long.
 Data: <   &#131;            > 18 07 05 83 1B 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000021B83060DC0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x0000021B83067360, 16 bytes long.
 Data: <&#240;  &#131;            > F0 06 05 83 1B 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000021B830506F0, 320 bytes long.
 Data: <`s &#131;    &#192;  &#131;    > 60 73 06 83 1B 02 00 00 C0 0D 06 83 1B 02 00 00 
{277} normal block at 0x0000021B83067A40, 16 bytes long.
 Data: <&#224;&#130; &#131;            > E0 82 06 83 1B 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000021B83067FE0, 16 bytes long.
 Data: <&#184;&#130; &#131;            > B8 82 06 83 1B 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000021B830613C0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x0000021B83067540, 16 bytes long.
 Data: < &#130; &#131;            > 90 82 06 83 1B 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000021B83061540, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x0000021B830677C0, 16 bytes long.
 Data: <&#216;  &#131;            > D8 81 06 83 1B 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000021B83067E50, 16 bytes long.
 Data: <&#176;  &#131;            > B0 81 06 83 1B 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000021B83067C20, 16 bytes long.
 Data: <   &#131;            > 88 81 06 83 1B 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000021B83067AE0, 16 bytes long.
 Data: <`  &#131;            > 60 81 06 83 1B 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000021B83067310, 16 bytes long.
 Data: <8  &#131;            > 38 81 06 83 1B 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000021B83067CC0, 16 bytes long.
 Data: <   &#131;            > 10 81 06 83 1B 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000021B830672C0, 16 bytes long.
 Data: <pk &#131;            > 70 6B 06 83 1B 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000021B83066B70, 40 bytes long.
 Data: <&#192;r &#131;    Pq&#244;&#132;    > C0 72 06 83 1B 02 00 00 50 71 F4 84 1B 02 00 00 
{263} normal block at 0x0000021B830678B0, 16 bytes long.
 Data: <&#240;  &#131;            > F0 80 06 83 1B 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000021B83067130, 16 bytes long.
 Data: <&#200;  &#131;            > C8 80 06 83 1B 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000021B83061780, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x0000021B83067220, 16 bytes long.
 Data: <&#160;  &#131;            > A0 80 06 83 1B 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000021B830680A0, 992 bytes long.
 Data: < r &#131;       &#131;    > 20 72 06 83 1B 02 00 00 80 17 06 83 1B 02 00 00 
{95} normal block at 0x0000021B83060EE0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x0000021B8305D7C0, 16 bytes long.
 Data: <&#160;m &#131;            > A0 6D 06 83 1B 02 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x0000021B83066DA0, 40 bytes long.
 Data: <&#192;&#215; &#131;    &#224;  &#131;    > C0 D7 05 83 1B 02 00 00 E0 0E 06 83 1B 02 00 00 
{72} normal block at 0x0000021B8305D450, 16 bytes long.
 Data: < &#234;&#179;n&#246;           > 80 EA B3 6E F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000021B8305D900, 16 bytes long.
 Data: <@&#233;&#179;n&#246;           > 40 E9 B3 6E F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000021B8305D720, 16 bytes long.
 Data: <&#248;W&#176;n&#246;           > F8 57 B0 6E F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000021B8305DA90, 16 bytes long.
 Data: <&#216;W&#176;n&#246;           > D8 57 B0 6E F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000021B8305D0E0, 16 bytes long.
 Data: <P &#176;n&#246;           > 50 04 B0 6E F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000021B8305DA40, 16 bytes long.
 Data: <0 &#176;n&#246;           > 30 04 B0 6E F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000021B8305D9A0, 16 bytes long.
 Data: <&#224; &#176;n&#246;           > E0 02 B0 6E F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000021B8305D180, 16 bytes long.
 Data: <  &#176;n&#246;           > 10 04 B0 6E F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000021B8305DCC0, 16 bytes long.
 Data: <p &#176;n&#246;           > 70 04 B0 6E F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000021B8305D310, 16 bytes long.
 Data: < &#192;&#174;n&#246;           > 18 C0 AE 6E F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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