Task 38623677

Name hif2a_2_A18_A08_r0_2-QUICO_ATM_OpenFF_NAGL_hif2a_2-2-6-RND6075_0
Workunit 31574251
Created 21 Apr 2026, 19:43:32 UTC
Sent 21 Apr 2026, 19:43:33 UTC
Report deadline 26 Apr 2026, 19:43:33 UTC
Received 21 Apr 2026, 22:08:39 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 650843
Run time 2 hours 24 min 58 sec
CPU time 2 hours 24 min 58 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 19,187.18 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 473.71 MB
Peak swap size 8.00 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
15:44:22 (26736): wrapper (7.9.26016): starting
15:44:22 (26736): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A18_A08_0.pdb
QB_A18_A08_0.xml
QB_A18_A08.inpcrd
QB_A18_A08_input.yaml
QB_A18_A08.pdb
QB_A18_A08.prmtop
QB_A18_A08_sys.xml
run.bat
run.sh
15:44:23 (26736): Library/usr/bin/tar.exe exited; CPU time 0.000000
15:44:23 (26736): 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
18:08:04 (26736): C:/Windows/system32/cmd.exe exited; CPU time 8698.156250
18:08:04 (26736): 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: 135340715 bytes.
Dumping objects ->
{3835227} normal block at 0x0000017F3DCF09E0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835216} normal block at 0x0000017F3DCA37C0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835205} normal block at 0x0000017F3DCA3830, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835194} normal block at 0x0000017F3DCA3EC0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835183} normal block at 0x0000017F3DCA3DE0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835152} normal block at 0x0000017F3FA29F20, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835141} normal block at 0x0000017F3FA3D790, 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) : {3835138} normal block at 0x0000017F3DC9D3B0, 8 bytes long.
 Data: <   >    > 00 00 19 3E 7F 01 00 00 
{3834545} normal block at 0x0000017F3FA3DB00, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833963} normal block at 0x0000017F3DC9CF00, 8 bytes long.
 Data: < &#232;&#215;=    > 80 E8 D7 3D 7F 01 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x0000017F3DC917B0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000017F3DC8EC30, 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 0x0000017F3DCA4A10, 16 bytes long.
 Data: <&#184;V&#202;=            > B8 56 CA 3D 7F 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000017F3DCA4830, 16 bytes long.
 Data: < V&#202;=            > 90 56 CA 3D 7F 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000017F3DCA0AF0, 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 0x0000017F3DCA50F0, 16 bytes long.
 Data: <hV&#202;=            > 68 56 CA 3D 7F 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000017F3DCA4BF0, 16 bytes long.
 Data: <@V&#202;=            > 40 56 CA 3D 7F 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000017F3DCA4920, 16 bytes long.
 Data: < V&#202;=            > 18 56 CA 3D 7F 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000017F3DCA4790, 16 bytes long.
 Data: <&#240;U&#202;=            > F0 55 CA 3D 7F 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000017F3DCA3910, 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 0x0000017F3DCA4FB0, 16 bytes long.
 Data: <&#248; &#201;=            > F8 13 C9 3D 7F 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000017F3DCA0C70, 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 0x0000017F3DCA47E0, 16 bytes long.
 Data: <&#208; &#201;=            > D0 13 C9 3D 7F 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000017F3DCA4560, 16 bytes long.
 Data: <&#168; &#201;=            > A8 13 C9 3D 7F 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000017F3DCA4E20, 16 bytes long.
 Data: <  &#201;=            > 80 13 C9 3D 7F 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000017F3DCA4510, 16 bytes long.
 Data: <X &#201;=            > 58 13 C9 3D 7F 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000017F3DCA44C0, 16 bytes long.
 Data: <0 &#201;=            > 30 13 C9 3D 7F 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000017F3DCA4F60, 16 bytes long.
 Data: <  &#201;=            > 08 13 C9 3D 7F 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000017F3DCA1570, 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 0x0000017F3DCA4740, 16 bytes long.
 Data: <&#224; &#201;=            > E0 12 C9 3D 7F 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000017F3DC912E0, 320 bytes long.
 Data: <@G&#202;=    p &#202;=    > 40 47 CA 3D 7F 01 00 00 70 15 CA 3D 7F 01 00 00 
{277} normal block at 0x0000017F3DCA4F10, 16 bytes long.
 Data: <&#208;U&#202;=            > D0 55 CA 3D 7F 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000017F3DCA50A0, 16 bytes long.
 Data: <&#168;U&#202;=            > A8 55 CA 3D 7F 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000017F3DCA12D0, 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 0x0000017F3DCA4D30, 16 bytes long.
 Data: < U&#202;=            > 80 55 CA 3D 7F 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000017F3DCA0790, 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 0x0000017F3DCA4BA0, 16 bytes long.
 Data: <&#200;T&#202;=            > C8 54 CA 3D 7F 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000017F3DCA4DD0, 16 bytes long.
 Data: <&#160;T&#202;=            > A0 54 CA 3D 7F 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000017F3DCA4AB0, 16 bytes long.
 Data: <xT&#202;=            > 78 54 CA 3D 7F 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000017F3DCA5140, 16 bytes long.
 Data: <PT&#202;=            > 50 54 CA 3D 7F 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000017F3DCA5280, 16 bytes long.
 Data: <(T&#202;=            > 28 54 CA 3D 7F 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000017F3DCA4420, 16 bytes long.
 Data: < T&#202;=            > 00 54 CA 3D 7F 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000017F3DCA43D0, 16 bytes long.
 Data: <&#176;;&#202;=            > B0 3B CA 3D 7F 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000017F3DCA3BB0, 40 bytes long.
 Data: <&#208;C&#202;=     &#159;&#162;?    > D0 43 CA 3D 7F 01 00 00 20 9F A2 3F 7F 01 00 00 
{263} normal block at 0x0000017F3DCA4470, 16 bytes long.
 Data: <&#224;S&#202;=            > E0 53 CA 3D 7F 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000017F3DCA48D0, 16 bytes long.
 Data: <&#184;S&#202;=            > B8 53 CA 3D 7F 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000017F3DCA0F10, 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 0x0000017F3DCA4B50, 16 bytes long.
 Data: < S&#202;=            > 90 53 CA 3D 7F 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000017F3DCA5390, 992 bytes long.
 Data: <PK&#202;=      &#202;=    > 50 4B CA 3D 7F 01 00 00 10 0F CA 3D 7F 01 00 00 
{95} normal block at 0x0000017F3DCA0D90, 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 0x0000017F3DC9DDB0, 16 bytes long.
 Data: < &#216;&#200;=            > 10 D8 C8 3D 7F 01 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x0000017F3DC8D810, 40 bytes long.
 Data: <&#176;&#221;&#201;=      &#202;=    > B0 DD C9 3D 7F 01 00 00 90 0D CA 3D 7F 01 00 00 
{72} normal block at 0x0000017F3DC9DAE0, 16 bytes long.
 Data: < &#234;F&#248;&#247;           > 80 EA 46 F8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000017F3DC9DCC0, 16 bytes long.
 Data: <@&#233;F&#248;&#247;           > 40 E9 46 F8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000017F3DC9DC70, 16 bytes long.
 Data: <&#248;WC&#248;&#247;           > F8 57 43 F8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000017F3DC9D400, 16 bytes long.
 Data: <&#216;WC&#248;&#247;           > D8 57 43 F8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000017F3DC9D360, 16 bytes long.
 Data: <P C&#248;&#247;           > 50 04 43 F8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000017F3DC9D5E0, 16 bytes long.
 Data: <0 C&#248;&#247;           > 30 04 43 F8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000017F3DC9D040, 16 bytes long.
 Data: <&#224; C&#248;&#247;           > E0 02 43 F8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000017F3DC9DBD0, 16 bytes long.
 Data: <  C&#248;&#247;           > 10 04 43 F8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000017F3DC9D680, 16 bytes long.
 Data: <p C&#248;&#247;           > 70 04 43 F8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000017F3DC9DC20, 16 bytes long.
 Data: < &#192;A&#248;&#247;           > 18 C0 41 F8 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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