Task 38611674

Name hif2a_A41_A31_r0_4-QUICO_ATM_GAFF2_NAGL_hif2a-2-6-RND1350_0
Workunit 31564373
Created 15 Apr 2026, 22:10:52 UTC
Sent 15 Apr 2026, 22:10:58 UTC
Report deadline 20 Apr 2026, 22:10:58 UTC
Received 16 Apr 2026, 10:22:29 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651966
Run time 3 hours 37 min 25 sec
CPU time 2 hours 50 min 27 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 491.02 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>
00:36:15 (12788): wrapper (7.9.26016): starting
00:36:15 (12788): 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
00:36:16 (12788): Library/usr/bin/tar.exe exited; CPU time 0.000000
00:36:16 (12788): 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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3835590} normal block at 0x000002945876D540, 8 bytes long.
 Data: <   X    > 00 00 B7 58 94 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3833956} normal block at 0x000002945884D5A0, 1080 bytes long.
 Data: <                > 90 16 00 00 CD CD CD CD F4 02 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000029458761C20, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
09:27:24 (14196): wrapper (7.9.26016): starting
09:27:24 (14196): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\2\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
tar: run.log: file changed as we read it
12:20:42 (14196): C:/Windows/system32/cmd.exe exited; CPU time 8277.640625
12:20:42 (14196): 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: 144551594 bytes.
Dumping objects ->
{3850362} normal block at 0x0000021CD9D7EC10, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3850351} normal block at 0x0000021CD9D7E270, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3850340} normal block at 0x0000021CD7F86000, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3850329} normal block at 0x0000021CD7F85F90, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3850318} normal block at 0x0000021CD7F85E40, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3850287} normal block at 0x0000021CD9DCBB10, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3850276} normal block at 0x0000021CD7F7C110, 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) : {3850273} normal block at 0x0000021CD7F7EAD0, 8 bytes long.
 Data: <  &#242;&#215;    > 00 00 F2 D7 1C 02 00 00 
{3849439} normal block at 0x0000021CD7F7D100, 200 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3848640} normal block at 0x0000021CD7F7F2A0, 8 bytes long.
 Data: <&#192;&#234; &#216;    > C0 EA 05 D8 1C 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000021CD7F72050, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000021CD7F73140, 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 0x0000021CD7F872F0, 16 bytes long.
 Data: <xw&#248;&#215;            > 78 77 F8 D7 1C 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000021CD7F87110, 16 bytes long.
 Data: <Pw&#248;&#215;            > 50 77 F8 D7 1C 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000021CD7F823A0, 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 0x0000021CD7F872A0, 16 bytes long.
 Data: <(w&#248;&#215;            > 28 77 F8 D7 1C 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000021CD7F86CB0, 16 bytes long.
 Data: < w&#248;&#215;            > 00 77 F8 D7 1C 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000021CD7F868A0, 16 bytes long.
 Data: <&#216;v&#248;&#215;            > D8 76 F8 D7 1C 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000021CD7F87250, 16 bytes long.
 Data: <&#176;v&#248;&#215;            > B0 76 F8 D7 1C 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000021CD7F86150, 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 0x0000021CD7F86800, 16 bytes long.
 Data: <  &#247;&#215;            > 08 0C F7 D7 1C 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000021CD7F81DA0, 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 0x0000021CD7F86DA0, 16 bytes long.
 Data: <&#224; &#247;&#215;            > E0 0B F7 D7 1C 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000021CD7F87200, 16 bytes long.
 Data: <&#184; &#247;&#215;            > B8 0B F7 D7 1C 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000021CD7F871B0, 16 bytes long.
 Data: <  &#247;&#215;            > 90 0B F7 D7 1C 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000021CD7F87160, 16 bytes long.
 Data: <h &#247;&#215;            > 68 0B F7 D7 1C 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000021CD7F86B20, 16 bytes long.
 Data: <@ &#247;&#215;            > 40 0B F7 D7 1C 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000021CD7F864E0, 16 bytes long.
 Data: <  &#247;&#215;            > 18 0B F7 D7 1C 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000021CD7F82340, 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 0x0000021CD7F87020, 16 bytes long.
 Data: <&#240; &#247;&#215;            > F0 0A F7 D7 1C 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000021CD7F70AF0, 320 bytes long.
 Data: < p&#248;&#215;    @#&#248;&#215;    > 20 70 F8 D7 1C 02 00 00 40 23 F8 D7 1C 02 00 00 
{274} normal block at 0x0000021CD7F86A80, 16 bytes long.
 Data: < v&#248;&#215;            > 90 76 F8 D7 1C 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000021CD7F86B70, 16 bytes long.
 Data: <hv&#248;&#215;            > 68 76 F8 D7 1C 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000021CD7F82700, 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 0x0000021CD7F86FD0, 16 bytes long.
 Data: <@v&#248;&#215;            > 40 76 F8 D7 1C 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000021CD7F82580, 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 0x0000021CD7F87340, 16 bytes long.
 Data: < u&#248;&#215;            > 88 75 F8 D7 1C 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000021CD7F86BC0, 16 bytes long.
 Data: <`u&#248;&#215;            > 60 75 F8 D7 1C 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000021CD7F86F80, 16 bytes long.
 Data: <8u&#248;&#215;            > 38 75 F8 D7 1C 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000021CD7F86F30, 16 bytes long.
 Data: < u&#248;&#215;            > 10 75 F8 D7 1C 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000021CD7F86580, 16 bytes long.
 Data: <&#232;t&#248;&#215;            > E8 74 F8 D7 1C 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000021CD7F870C0, 16 bytes long.
 Data: <&#192;t&#248;&#215;            > C0 74 F8 D7 1C 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000021CD7F86A30, 16 bytes long.
 Data: <&#176;^&#248;&#215;            > B0 5E F8 D7 1C 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000021CD7F85EB0, 40 bytes long.
 Data: <0j&#248;&#215;     &#187;&#220;&#217;    > 30 6A F8 D7 1C 02 00 00 10 BB DC D9 1C 02 00 00 
{260} normal block at 0x0000021CD7F868F0, 16 bytes long.
 Data: <&#160;t&#248;&#215;            > A0 74 F8 D7 1C 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000021CD7F86EE0, 16 bytes long.
 Data: <xt&#248;&#215;            > 78 74 F8 D7 1C 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000021CD7F82A60, 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 0x0000021CD7F86990, 16 bytes long.
 Data: <Pt&#248;&#215;            > 50 74 F8 D7 1C 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000021CD7F87450, 992 bytes long.
 Data: < i&#248;&#215;    `*&#248;&#215;    > 90 69 F8 D7 1C 02 00 00 60 2A F8 D7 1C 02 00 00 
{92} normal block at 0x0000021CD7F822E0, 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 0x0000021CD7F7EF30, 16 bytes long.
 Data: <&#208; &#247;&#215;            > D0 12 F7 D7 1C 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x0000021CD7F712D0, 40 bytes long.
 Data: <0&#239;&#247;&#215;    &#224;"&#248;&#215;    > 30 EF F7 D7 1C 02 00 00 E0 22 F8 D7 1C 02 00 00 
{69} normal block at 0x0000021CD7F7EBC0, 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 0x0000021CD7F7ECB0, 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 0x0000021CD7F7E990, 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 0x0000021CD7F7EFD0, 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 0x0000021CD7F7F200, 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 0x0000021CD7F7E5D0, 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 0x0000021CD7F7EE40, 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 0x0000021CD7F7E8A0, 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 0x0000021CD7F7E580, 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 0x0000021CD7F7F020, 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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