Task 38606952

Name hif2a_A39_A30_r0_4-QUICO_ATM_GAFF2_NAGL_hif2a-0-6-RND1586_0
Workunit 31560686
Created 14 Apr 2026, 8:21:21 UTC
Sent 14 Apr 2026, 8:25:50 UTC
Report deadline 19 Apr 2026, 8:25:50 UTC
Received 14 Apr 2026, 16:18:04 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651831
Run time 2 hours 33 min 10 sec
CPU time 2 hours 23 min 42 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 19,474.73 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 533.05 MB
Peak swap size 12.58 GB
Peak disk usage 2.88 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
09:45:24 (8120): wrapper (7.9.26016): starting
09:45:24 (8120): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A39_A30_0.pdb
QB_A39_A30_0.xml
QB_A39_A30.inpcrd
QB_A39_A30_input.yaml
QB_A39_A30.pdb
QB_A39_A30.prmtop
QB_A39_A30_sys.xml
run.bat
run.sh
09:45:25 (8120): Library/usr/bin/tar.exe exited; CPU time 0.000000
09:45:25 (8120): 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
12:17:39 (8120): C:/Windows/system32/cmd.exe exited; CPU time 8622.390625
12:17:39 (8120): called boinc_finish(0)
0 bytes in 0 Free Blocks.
536 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: 131109391 bytes.
Dumping objects ->
{3835523} normal block at 0x000002018AB52E70, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835512} normal block at 0x0000020188EA4360, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835501} normal block at 0x0000020188EA42F0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835490} normal block at 0x0000020188EA41A0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835479} normal block at 0x0000020188EA4130, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835448} normal block at 0x000002018AAF60A0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835437} normal block at 0x0000020188EFD4A0, 140 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) : {3835434} normal block at 0x0000020188E9D780, 8 bytes long.
 Data: <  &#227;     > 00 00 E3 88 01 02 00 00 
{3834688} normal block at 0x0000020188EFD3D0, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833959} normal block at 0x0000020188E9E040, 8 bytes long.
 Data: <&#224;&#206;&#176;&#138;    > E0 CE B0 8A 01 02 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x0000020188E913A0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000020188E92600, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x0000020188EA5350, 16 bytes long.
 Data: <H[&#234;             > 48 5B EA 88 01 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000020188EA4C70, 16 bytes long.
 Data: < [&#234;             > 20 5B EA 88 01 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000020188EA0DD0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x0000020188EA4A90, 16 bytes long.
 Data: <&#248;Z&#234;             > F8 5A EA 88 01 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000020188EA4EA0, 16 bytes long.
 Data: <&#208;Z&#234;             > D0 5A EA 88 01 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000020188EA5710, 16 bytes long.
 Data: <&#168;Z&#234;             > A8 5A EA 88 01 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000020188EA4A40, 16 bytes long.
 Data: < Z&#234;             > 80 5A EA 88 01 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000020188EA4050, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x0000020188EA5620, 16 bytes long.
 Data: <(&#238;&#232;             > 28 EE E8 88 01 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000020188EA1250, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x0000020188EA49F0, 16 bytes long.
 Data: < &#238;&#232;             > 00 EE E8 88 01 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000020188EA5490, 16 bytes long.
 Data: <&#216;&#237;&#232;             > D8 ED E8 88 01 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000020188EA55D0, 16 bytes long.
 Data: <&#176;&#237;&#232;             > B0 ED E8 88 01 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000020188EA4D60, 16 bytes long.
 Data: < &#237;&#232;             > 88 ED E8 88 01 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000020188EA5670, 16 bytes long.
 Data: <`&#237;&#232;             > 60 ED E8 88 01 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000020188EA51C0, 16 bytes long.
 Data: <8&#237;&#232;             > 38 ED E8 88 01 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000020188EA17F0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x0000020188EA5080, 16 bytes long.
 Data: < &#237;&#232;             > 10 ED E8 88 01 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000020188E8ED10, 320 bytes long.
 Data: < P&#234;     &#240; &#234;     > 80 50 EA 88 01 02 00 00 F0 17 EA 88 01 02 00 00 
{275} normal block at 0x0000020188EA49A0, 16 bytes long.
 Data: <`Z&#234;             > 60 5A EA 88 01 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000020188EA4DB0, 16 bytes long.
 Data: <8Z&#234;             > 38 5A EA 88 01 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000020188EA15B0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x0000020188EA4900, 16 bytes long.
 Data: < Z&#234;             > 10 5A EA 88 01 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000020188EA0BF0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x0000020188EA5580, 16 bytes long.
 Data: <XY&#234;             > 58 59 EA 88 01 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000020188EA4FE0, 16 bytes long.
 Data: <0Y&#234;             > 30 59 EA 88 01 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000020188EA4860, 16 bytes long.
 Data: < Y&#234;             > 08 59 EA 88 01 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000020188EA4E00, 16 bytes long.
 Data: <&#224;X&#234;             > E0 58 EA 88 01 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000020188EA5300, 16 bytes long.
 Data: <&#184;X&#234;             > B8 58 EA 88 01 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000020188EA53A0, 16 bytes long.
 Data: < X&#234;             > 90 58 EA 88 01 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000020188EA54E0, 16 bytes long.
 Data: <&#208;C&#234;             > D0 43 EA 88 01 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000020188EA43D0, 40 bytes long.
 Data: <&#224;T&#234;     &#160;`&#175;&#138;    > E0 54 EA 88 01 02 00 00 A0 60 AF 8A 01 02 00 00 
{261} normal block at 0x0000020188EA5530, 16 bytes long.
 Data: <pX&#234;             > 70 58 EA 88 01 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000020188EA4EF0, 16 bytes long.
 Data: <HX&#234;             > 48 58 EA 88 01 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000020188EA0B90, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x0000020188EA4AE0, 16 bytes long.
 Data: < X&#234;             > 20 58 EA 88 01 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000020188EA5820, 992 bytes long.
 Data: <&#224;J&#234;       &#234;     > E0 4A EA 88 01 02 00 00 90 0B EA 88 01 02 00 00 
{93} normal block at 0x0000020188EA0F50, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x0000020188E9DE10, 16 bytes long.
 Data: <&#208;	&#233;             > D0 09 E9 88 01 02 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x0000020188E909D0, 40 bytes long.
 Data: < &#222;&#233;     P &#234;     > 10 DE E9 88 01 02 00 00 50 0F EA 88 01 02 00 00 
{70} normal block at 0x0000020188E9DAF0, 16 bytes long.
 Data: < &#234; &#250;&#247;           > 80 EA 13 FA F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000020188E9DF50, 16 bytes long.
 Data: <@&#233; &#250;&#247;           > 40 E9 13 FA F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000020188E9D1E0, 16 bytes long.
 Data: <&#248;W &#250;&#247;           > F8 57 10 FA F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000020188E9D910, 16 bytes long.
 Data: <&#216;W &#250;&#247;           > D8 57 10 FA F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000020188E9D9B0, 16 bytes long.
 Data: <P  &#250;&#247;           > 50 04 10 FA F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000020188E9DAA0, 16 bytes long.
 Data: <0  &#250;&#247;           > 30 04 10 FA F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000020188E9DC30, 16 bytes long.
 Data: <&#224;  &#250;&#247;           > E0 02 10 FA F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000020188E9D960, 16 bytes long.
 Data: <   &#250;&#247;           > 10 04 10 FA F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000020188E9DDC0, 16 bytes long.
 Data: <p  &#250;&#247;           > 70 04 10 FA F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000020188E9D5F0, 16 bytes long.
 Data: < &#192; &#250;&#247;           > 18 C0 0E FA F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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