Task 38613927

Name hif2a_A18_A08_r0_4-QUICO_ATM_GAFF2_NAGL_hif2a-2-6-RND0485_0
Workunit 31566339
Created 17 Apr 2026, 4:42:50 UTC
Sent 17 Apr 2026, 4:42:52 UTC
Report deadline 22 Apr 2026, 4:42:52 UTC
Received 17 Apr 2026, 11:17:28 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651966
Run time 4 hours 6 min 57 sec
CPU time 2 hours 53 min 49 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 9,653.11 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 504.68 MB
Peak swap size 12.53 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
09:09:43 (16088): wrapper (7.9.26016): starting
09:09:43 (16088): 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
09:09:44 (16088): Library/usr/bin/tar.exe exited; CPU time 0.000000
09:09:44 (16088): 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\2\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\2\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
13:15:50 (16088): C:/Windows/system32/cmd.exe exited; CPU time 10429.890625
13:15:50 (16088): called boinc_finish(0)
0 bytes in 0 Free Blocks.
656 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: 208087593 bytes.
Dumping objects ->
{3835679} normal block at 0x000002225D5BD690, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835668} normal block at 0x000002225D5BD620, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835657} normal block at 0x000002225B8059E0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835646} normal block at 0x000002225B805970, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835635} normal block at 0x000002225B805660, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835604} normal block at 0x000002225D609DC0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835593} normal block at 0x000002225B7FB960, 200 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) : {3835590} normal block at 0x000002225B7FDDA0, 8 bytes long.
 Data: <  &#206;["   > 00 00 CE 5B 22 02 00 00 
{3834756} normal block at 0x000002225B7FB410, 200 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833957} normal block at 0x000002225B7FDC10, 8 bytes long.
 Data: <&#176;Pi]"   > B0 50 69 5D 22 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000002225B7F18E0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002225B7EF3A0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x000002225B805D80, 16 bytes long.
 Data: <(o ["           > 28 6F 80 5B 22 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002225B8061E0, 16 bytes long.
 Data: < o ["           > 00 6F 80 5B 22 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002225B801D50, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x000002225B805DD0, 16 bytes long.
 Data: <&#216;n ["           > D8 6E 80 5B 22 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002225B806A50, 16 bytes long.
 Data: <&#176;n ["           > B0 6E 80 5B 22 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002225B805C90, 16 bytes long.
 Data: < n ["           > 88 6E 80 5B 22 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002225B806370, 16 bytes long.
 Data: <`n ["           > 60 6E 80 5B 22 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002225B805430, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x000002225B8065A0, 16 bytes long.
 Data: <&#200;&#251;~["           > C8 FB 7E 5B 22 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002225B801570, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x000002225B806410, 16 bytes long.
 Data: <&#160;&#251;~["           > A0 FB 7E 5B 22 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002225B805EC0, 16 bytes long.
 Data: <x&#251;~["           > 78 FB 7E 5B 22 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002225B806190, 16 bytes long.
 Data: <P&#251;~["           > 50 FB 7E 5B 22 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002225B806B90, 16 bytes long.
 Data: <(&#251;~["           > 28 FB 7E 5B 22 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002225B8060F0, 16 bytes long.
 Data: < &#251;~["           > 00 FB 7E 5B 22 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002225B806B40, 16 bytes long.
 Data: <&#216;&#250;~["           > D8 FA 7E 5B 22 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002225B801870, 32 bytes long.
 Data: <CUDA_DEVICE=1 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 31 00 50 55 
{276} normal block at 0x000002225B805D30, 16 bytes long.
 Data: <&#176;&#250;~["           > B0 FA 7E 5B 22 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002225B7EFAB0, 320 bytes long.
 Data: <0] ["   p  ["   > 30 5D 80 5B 22 02 00 00 70 18 80 5B 22 02 00 00 
{274} normal block at 0x000002225B805FB0, 16 bytes long.
 Data: <@n ["           > 40 6E 80 5B 22 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002225B8069B0, 16 bytes long.
 Data: < n ["           > 18 6E 80 5B 22 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002225B801E70, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x000002225B806230, 16 bytes long.
 Data: <&#240;m ["           > F0 6D 80 5B 22 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002225B801930, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x000002225B806000, 16 bytes long.
 Data: <8m ["           > 38 6D 80 5B 22 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002225B806640, 16 bytes long.
 Data: < m ["           > 10 6D 80 5B 22 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002225B806320, 16 bytes long.
 Data: <&#232;l ["           > E8 6C 80 5B 22 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002225B805E70, 16 bytes long.
 Data: <&#192;l ["           > C0 6C 80 5B 22 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002225B806A00, 16 bytes long.
 Data: < l ["           > 98 6C 80 5B 22 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002225B806870, 16 bytes long.
 Data: <pl ["           > 70 6C 80 5B 22 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002225B8062D0, 16 bytes long.
 Data: < X ["           > 20 58 80 5B 22 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002225B805820, 40 bytes long.
 Data: <&#208;b ["   &#192;&#157;`]"   > D0 62 80 5B 22 02 00 00 C0 9D 60 5D 22 02 00 00 
{260} normal block at 0x000002225B805F60, 16 bytes long.
 Data: <Pl ["           > 50 6C 80 5B 22 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002225B806AF0, 16 bytes long.
 Data: <(l ["           > 28 6C 80 5B 22 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002225B801C90, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x000002225B8068C0, 16 bytes long.
 Data: < l ["           > 00 6C 80 5B 22 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000002225B806C00, 992 bytes long.
 Data: <&#192;h ["      ["   > C0 68 80 5B 22 02 00 00 90 1C 80 5B 22 02 00 00 
{92} normal block at 0x000002225B801B70, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x000002225B7FE3E0, 16 bytes long.
 Data: <   ["           > 00 0A 7F 5B 22 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000002225B7F0A00, 40 bytes long.
 Data: <&#224;&#227; ["   p  ["   > E0 E3 7F 5B 22 02 00 00 70 1B 80 5B 22 02 00 00 
{69} normal block at 0x000002225B7FE2A0, 16 bytes long.
 Data: < &#234;&#155; &#246;           > 80 EA 9B 1B F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002225B7FDA30, 16 bytes long.
 Data: <@&#233;&#155; &#246;           > 40 E9 9B 1B F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002225B7FD990, 16 bytes long.
 Data: <&#248;W  &#246;           > F8 57 98 1B F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002225B7FE250, 16 bytes long.
 Data: <&#216;W  &#246;           > D8 57 98 1B F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002225B7FD9E0, 16 bytes long.
 Data: <P   &#246;           > 50 04 98 1B F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002225B7FD940, 16 bytes long.
 Data: <0   &#246;           > 30 04 98 1B F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002225B7FE7F0, 16 bytes long.
 Data: <&#224;   &#246;           > E0 02 98 1B F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002225B7FDD50, 16 bytes long.
 Data: <    &#246;           > 10 04 98 1B F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002225B7FDBC0, 16 bytes long.
 Data: <p   &#246;           > 70 04 98 1B F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002225B7FE340, 16 bytes long.
 Data: < &#192;&#150; &#246;           > 18 C0 96 1B F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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