Task 38610892

Name hif2a_A03_A28_r0_4-QUICO_ATM_GAFF2_NAGL_hif2a-2-6-RND9210_1
Workunit 31563703
Created 15 Apr 2026, 13:56:44 UTC
Sent 15 Apr 2026, 13:56:45 UTC
Report deadline 20 Apr 2026, 13:56:45 UTC
Received 15 Apr 2026, 19:19:46 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 648207
Run time 3 hours 4 min 17 sec
CPU time 2 hours 59 min 39 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 19,476.41 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 477.32 MB
Peak swap size 6.49 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
19:15:03 (19332): wrapper (7.9.26016): starting
19:15:03 (19332): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A03_A28_0.pdb
QB_A03_A28_0.xml
QB_A03_A28.inpcrd
QB_A03_A28_input.yaml
QB_A03_A28.pdb
QB_A03_A28.prmtop
QB_A03_A28_sys.xml
run.bat
run.sh
19:15:04 (19332): Library/usr/bin/tar.exe exited; CPU time 0.015625
19:15:04 (19332): 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
22:18:19 (19332): C:/Windows/system32/cmd.exe exited; CPU time 10779.265625
22:18:19 (19332): 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: 260142965 bytes.
Dumping objects ->
{3835313} normal block at 0x000001FBF9AB5BF0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835302} normal block at 0x000001FBF9AB59C0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835291} normal block at 0x000001FBF9AB5F00, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835280} normal block at 0x000001FBF7DB5470, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835269} normal block at 0x000001FBF7DB59B0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835238} normal block at 0x000001FBF9A59330, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835227} normal block at 0x000001FBF9A6F8F0, 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) : {3835224} normal block at 0x000001FBF7DAB390, 8 bytes long.
 Data: <  9&#248;&#251;   > 00 00 39 F8 FB 01 00 00 
{3834592} normal block at 0x000001FBF9A6FD10, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833978} normal block at 0x000001FBF7DAB340, 8 bytes long.
 Data: < E&#171;&#249;&#251;   > 00 45 AB F9 FB 01 00 00 
..\zip\boinc_zip.cpp(122) : {318} normal block at 0x000001FBF7DA1A10, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{303} normal block at 0x000001FBF7DA29E0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{302} normal block at 0x000001FBF7DB6DC0, 16 bytes long.
 Data: <&#168;q&#219;&#247;&#251;           > A8 71 DB F7 FB 01 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x000001FBF7DB6500, 16 bytes long.
 Data: < q&#219;&#247;&#251;           > 80 71 DB F7 FB 01 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000001FBF7DB07C0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{299} normal block at 0x000001FBF7DB6BE0, 16 bytes long.
 Data: <Xq&#219;&#247;&#251;           > 58 71 DB F7 FB 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001FBF7DB6410, 16 bytes long.
 Data: <0q&#219;&#247;&#251;           > 30 71 DB F7 FB 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001FBF7DB6370, 16 bytes long.
 Data: < q&#219;&#247;&#251;           > 08 71 DB F7 FB 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001FBF7DB69B0, 16 bytes long.
 Data: <&#224;p&#219;&#247;&#251;           > E0 70 DB F7 FB 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001FBF7DB5400, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{294} normal block at 0x000001FBF7DB6D70, 16 bytes long.
 Data: <  &#218;&#247;&#251;           > 18 0B DA F7 FB 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001FBF7DB0280, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{292} normal block at 0x000001FBF7DB5F60, 16 bytes long.
 Data: <&#240; &#218;&#247;&#251;           > F0 0A DA F7 FB 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001FBF7DB63C0, 16 bytes long.
 Data: <&#200; &#218;&#247;&#251;           > C8 0A DA F7 FB 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001FBF7DB6AF0, 16 bytes long.
 Data: <&#160; &#218;&#247;&#251;           > A0 0A DA F7 FB 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001FBF7DB6320, 16 bytes long.
 Data: <x &#218;&#247;&#251;           > 78 0A DA F7 FB 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001FBF7DB6D20, 16 bytes long.
 Data: <P &#218;&#247;&#251;           > 50 0A DA F7 FB 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001FBF7DB5F10, 16 bytes long.
 Data: <( &#218;&#247;&#251;           > 28 0A DA F7 FB 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001FBF7DB04C0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{284} normal block at 0x000001FBF7DB6C30, 16 bytes long.
 Data: <  &#218;&#247;&#251;           > 00 0A DA F7 FB 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001FBF7DA0A00, 320 bytes long.
 Data: <0l&#219;&#247;&#251;   &#192; &#219;&#247;&#251;   > 30 6C DB F7 FB 01 00 00 C0 04 DB F7 FB 01 00 00 
{282} normal block at 0x000001FBF7DB6CD0, 16 bytes long.
 Data: <&#192;p&#219;&#247;&#251;           > C0 70 DB F7 FB 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001FBF7DB6140, 16 bytes long.
 Data: < p&#219;&#247;&#251;           > 98 70 DB F7 FB 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001FBF7DAFD40, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{279} normal block at 0x000001FBF7DB6960, 16 bytes long.
 Data: <pp&#219;&#247;&#251;           > 70 70 DB F7 FB 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001FBF7DAFDA0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{277} normal block at 0x000001FBF7DB6910, 16 bytes long.
 Data: <&#184;o&#219;&#247;&#251;           > B8 6F DB F7 FB 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001FBF7DB6AA0, 16 bytes long.
 Data: < o&#219;&#247;&#251;           > 90 6F DB F7 FB 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001FBF7DB68C0, 16 bytes long.
 Data: <ho&#219;&#247;&#251;           > 68 6F DB F7 FB 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001FBF7DB6C80, 16 bytes long.
 Data: <@o&#219;&#247;&#251;           > 40 6F DB F7 FB 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001FBF7DB62D0, 16 bytes long.
 Data: < o&#219;&#247;&#251;           > 18 6F DB F7 FB 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001FBF7DB6870, 16 bytes long.
 Data: <&#240;n&#219;&#247;&#251;           > F0 6E DB F7 FB 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001FBF7DB6780, 16 bytes long.
 Data: <PU&#219;&#247;&#251;           > 50 55 DB F7 FB 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001FBF7DB5550, 40 bytes long.
 Data: < g&#219;&#247;&#251;   0&#147;&#165;&#249;&#251;   > 80 67 DB F7 FB 01 00 00 30 93 A5 F9 FB 01 00 00 
{268} normal block at 0x000001FBF7DB6730, 16 bytes long.
 Data: <&#208;n&#219;&#247;&#251;           > D0 6E DB F7 FB 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001FBF7DB6280, 16 bytes long.
 Data: <&#168;n&#219;&#247;&#251;           > A8 6E DB F7 FB 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001FBF7DB08E0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{265} normal block at 0x000001FBF7DB6230, 16 bytes long.
 Data: < n&#219;&#247;&#251;           > 80 6E DB F7 FB 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001FBF7DB6E80, 992 bytes long.
 Data: <0b&#219;&#247;&#251;   &#224; &#219;&#247;&#251;   > 30 62 DB F7 FB 01 00 00 E0 08 DB F7 FB 01 00 00 
{100} normal block at 0x000001FBF7DB0160, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{99} normal block at 0x000001FBF7DAB8E0, 16 bytes long.
 Data: <&#160;V&#219;&#247;&#251;           > A0 56 DB F7 FB 01 00 00 00 00 00 00 00 00 00 00 
{98} normal block at 0x000001FBF7DB56A0, 40 bytes long.
 Data: <&#224;&#184;&#218;&#247;&#251;   ` &#219;&#247;&#251;   > E0 B8 DA F7 FB 01 00 00 60 01 DB F7 FB 01 00 00 
{77} normal block at 0x000001FBF7DAB110, 16 bytes long.
 Data: < &#234;Z8&#246;           > 80 EA 5A 38 F6 7F 00 00 00 00 00 00 00 00 00 00 
{76} normal block at 0x000001FBF7DAADA0, 16 bytes long.
 Data: <@&#233;Z8&#246;           > 40 E9 5A 38 F6 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x000001FBF7DAAD50, 16 bytes long.
 Data: <&#248;WW8&#246;           > F8 57 57 38 F6 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x000001FBF7DAAD00, 16 bytes long.
 Data: <&#216;WW8&#246;           > D8 57 57 38 F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000001FBF7DAB200, 16 bytes long.
 Data: <P W8&#246;           > 50 04 57 38 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001FBF7DAB0C0, 16 bytes long.
 Data: <0 W8&#246;           > 30 04 57 38 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001FBF7DAB2A0, 16 bytes long.
 Data: <&#224; W8&#246;           > E0 02 57 38 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001FBF7DAB7A0, 16 bytes long.
 Data: <  W8&#246;           > 10 04 57 38 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001FBF7DAB4D0, 16 bytes long.
 Data: <p W8&#246;           > 70 04 57 38 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001FBF7DAB570, 16 bytes long.
 Data: < &#192;U8&#246;           > 18 C0 55 38 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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