Task 38620397

Name hif2a_A30_A21_r0_4-QUICO_ATM_GAFF2_NAGL_hif2a-0-6-RND8402_1
Workunit 31560566
Created 19 Apr 2026, 8:17:04 UTC
Sent 19 Apr 2026, 8:17:08 UTC
Report deadline 24 Apr 2026, 8:17:08 UTC
Received 19 Apr 2026, 9:51:02 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 652094
Run time 1 hours 33 min 54 sec
CPU time 1 hours 35 min 24 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 44,487.77 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 475.35 MB
Peak swap size 12.59 GB
Peak disk usage 3.84 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
10:17:43 (57580): wrapper (7.9.26016): starting
10:17:43 (57580): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A30_A21_0.pdb
QB_A30_A21_0.xml
QB_A30_A21.inpcrd
QB_A30_A21_input.yaml
QB_A30_A21.pdb
QB_A30_A21.prmtop
QB_A30_A21_sys.xml
run.bat
run.sh
10:17:44 (57580): Library/usr/bin/tar.exe exited; CPU time 0.000000
10:17:44 (57580): 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
11:50:45 (57580): C:/Windows/system32/cmd.exe exited; CPU time 5724.906250
11:50:45 (57580): called boinc_finish(0)
0 bytes in 0 Free Blocks.
426 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: 99859622 bytes.
Dumping objects ->
{3835544} normal block at 0x0000019742F64830, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835533} normal block at 0x0000019742F64750, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835522} normal block at 0x0000019742F646E0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835511} normal block at 0x0000019742F64520, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835500} normal block at 0x0000019742F64910, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835469} normal block at 0x0000019744D98B70, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835458} normal block at 0x0000019744DAD8F0, 85 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) : {3835455} normal block at 0x0000019742F5CD70, 8 bytes long.
 Data: <  ?C&#151;   > 00 00 3F 43 97 01 00 00 
{3834683} normal block at 0x0000019744DABE10, 85 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 0x0000019742F5CB40, 8 bytes long.
 Data: < &#163;&#248;B&#151;   > 10 A3 F8 42 97 01 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x0000019742F51CB0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000019742F4EFB0, 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 0x0000019742F650F0, 16 bytes long.
 Data: < a&#246;B&#151;           > 08 61 F6 42 97 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000019742F65B90, 16 bytes long.
 Data: <&#224;`&#246;B&#151;           > E0 60 F6 42 97 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000019742F604D0, 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 0x0000019742F65A50, 16 bytes long.
 Data: <&#184;`&#246;B&#151;           > B8 60 F6 42 97 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000019742F65730, 16 bytes long.
 Data: < `&#246;B&#151;           > 90 60 F6 42 97 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000019742F65CD0, 16 bytes long.
 Data: <h`&#246;B&#151;           > 68 60 F6 42 97 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000019742F65A00, 16 bytes long.
 Data: <@`&#246;B&#151;           > 40 60 F6 42 97 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000019742F644B0, 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 0x0000019742F65960, 16 bytes long.
 Data: <x &#245;B&#151;           > 78 11 F5 42 97 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000019742F606B0, 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 0x0000019742F65320, 16 bytes long.
 Data: <P &#245;B&#151;           > 50 11 F5 42 97 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000019742F65820, 16 bytes long.
 Data: <( &#245;B&#151;           > 28 11 F5 42 97 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000019742F654B0, 16 bytes long.
 Data: <  &#245;B&#151;           > 00 11 F5 42 97 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000019742F650A0, 16 bytes long.
 Data: <&#216; &#245;B&#151;           > D8 10 F5 42 97 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000019742F65AA0, 16 bytes long.
 Data: <&#176; &#245;B&#151;           > B0 10 F5 42 97 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000019742F657D0, 16 bytes long.
 Data: <  &#245;B&#151;           > 88 10 F5 42 97 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000019742F60A70, 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 0x0000019742F65BE0, 16 bytes long.
 Data: <` &#245;B&#151;           > 60 10 F5 42 97 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000019742F51060, 320 bytes long.
 Data: <&#224;[&#246;B&#151;   p &#246;B&#151;   > E0 5B F6 42 97 01 00 00 70 0A F6 42 97 01 00 00 
{275} normal block at 0x0000019742F655F0, 16 bytes long.
 Data: < `&#246;B&#151;           > 20 60 F6 42 97 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000019742F658C0, 16 bytes long.
 Data: <&#248;_&#246;B&#151;           > F8 5F F6 42 97 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000019742F60350, 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 0x0000019742F65140, 16 bytes long.
 Data: <&#208;_&#246;B&#151;           > D0 5F F6 42 97 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000019742F60470, 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 0x0000019742F652D0, 16 bytes long.
 Data: < _&#246;B&#151;           > 18 5F F6 42 97 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000019742F65C80, 16 bytes long.
 Data: <&#240;^&#246;B&#151;           > F0 5E F6 42 97 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000019742F659B0, 16 bytes long.
 Data: <&#200;^&#246;B&#151;           > C8 5E F6 42 97 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000019742F65410, 16 bytes long.
 Data: <&#160;^&#246;B&#151;           > A0 5E F6 42 97 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000019742F65050, 16 bytes long.
 Data: <x^&#246;B&#151;           > 78 5E F6 42 97 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000019742F653C0, 16 bytes long.
 Data: <P^&#246;B&#151;           > 50 5E F6 42 97 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000019742F64E70, 16 bytes long.
 Data: < E&#246;B&#151;           > 90 45 F6 42 97 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000019742F64590, 40 bytes long.
 Data: <pN&#246;B&#151;   p&#139;&#217;D&#151;   > 70 4E F6 42 97 01 00 00 70 8B D9 44 97 01 00 00 
{261} normal block at 0x0000019742F656E0, 16 bytes long.
 Data: <0^&#246;B&#151;           > 30 5E F6 42 97 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000019742F65690, 16 bytes long.
 Data: < ^&#246;B&#151;           > 08 5E F6 42 97 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000019742F60950, 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 0x0000019742F65000, 16 bytes long.
 Data: <&#224;]&#246;B&#151;           > E0 5D F6 42 97 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000019742F65DE0, 992 bytes long.
 Data: < P&#246;B&#151;   P	&#246;B&#151;   > 00 50 F6 42 97 01 00 00 50 09 F6 42 97 01 00 00 
{93} normal block at 0x0000019742F60590, 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 0x0000019742F5D0E0, 16 bytes long.
 Data: <&#224;&#208;&#244;B&#151;           > E0 D0 F4 42 97 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x0000019742F4D0E0, 40 bytes long.
 Data: <&#224;&#208;&#245;B&#151;     &#246;B&#151;   > E0 D0 F5 42 97 01 00 00 90 05 F6 42 97 01 00 00 
{70} normal block at 0x0000019742F5D1D0, 16 bytes long.
 Data: < &#234;v4&#247;           > 80 EA 76 34 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000019742F5D950, 16 bytes long.
 Data: <@&#233;v4&#247;           > 40 E9 76 34 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000019742F5D310, 16 bytes long.
 Data: <&#248;Ws4&#247;           > F8 57 73 34 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000019742F5D5E0, 16 bytes long.
 Data: <&#216;Ws4&#247;           > D8 57 73 34 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000019742F5CAA0, 16 bytes long.
 Data: <P s4&#247;           > 50 04 73 34 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000019742F5CDC0, 16 bytes long.
 Data: <0 s4&#247;           > 30 04 73 34 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000019742F5CAF0, 16 bytes long.
 Data: <&#224; s4&#247;           > E0 02 73 34 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000019742F5CEB0, 16 bytes long.
 Data: <  s4&#247;           > 10 04 73 34 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000019742F5D900, 16 bytes long.
 Data: <p s4&#247;           > 70 04 73 34 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000019742F5D630, 16 bytes long.
 Data: < &#192;q4&#247;           > 18 C0 71 34 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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