Task 38608423

Name hif2a_A39_A05_r0_1-QUICO_ATM_GAFF2_NAGL_hif2a-1-6-RND8251_1
Workunit 31561736
Created 14 Apr 2026, 16:02:27 UTC
Sent 14 Apr 2026, 16:02:35 UTC
Report deadline 19 Apr 2026, 16:02:35 UTC
Received 14 Apr 2026, 18:48:25 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 609868
Run time 2 hours 37 min 10 sec
CPU time 2 hours 25 min 57 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 9,070.01 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 416.38 MB
Peak swap size 3.40 GB
Peak disk usage 2.89 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
18:06:00 (9372): wrapper (7.9.26016): starting
18:06:00 (9372): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A39_A05_0.pdb
QB_A39_A05_0.xml
QB_A39_A05.inpcrd
QB_A39_A05_input.yaml
QB_A39_A05.pdb
QB_A39_A05.prmtop
QB_A39_A05_sys.xml
run.bat
run.sh
18:06:01 (9372): Library/usr/bin/tar.exe exited; CPU time 0.000000
18:06:01 (9372): 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 'D:\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 'D:\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
20:47:17 (9372): C:/Windows/system32/cmd.exe exited; CPU time 8757.234375
20:47:17 (9372): called boinc_finish(0)
0 bytes in 0 Free Blocks.
766 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: 195317033 bytes.
Dumping objects ->
{3835324} normal block at 0x0000021F1203E820, 48 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835313} normal block at 0x0000021F1203E970, 48 bytes long.
 Data: <HOME=D:\ProgramD> 48 4F 4D 45 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835302} normal block at 0x0000021F1203E740, 48 bytes long.
 Data: <TMP=D:\ProgramDa> 54 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835291} normal block at 0x0000021F1203E900, 48 bytes long.
 Data: <TEMP=D:\ProgramD> 54 45 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835280} normal block at 0x0000021F1203E7B0, 48 bytes long.
 Data: <TMPDIR=D:\Progra> 54 4D 50 44 49 52 3D 44 3A 5C 50 72 6F 67 72 61 
{3835249} normal block at 0x0000021F120AD620, 64 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835238} normal block at 0x0000021F11FC1270, 255 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) : {3835235} normal block at 0x0000021F12004BD0, 8 bytes long.
 Data: <  3     > 00 00 33 12 1F 02 00 00 
{3834607} normal block at 0x0000021F11FC1130, 255 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833963} normal block at 0x0000021F12004540, 8 bytes long.
 Data: <  &#214;     > 90 19 D6 13 1F 02 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x0000021F11FC14F0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000021F11FC2500, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x0000021F1203F960, 16 bytes long.
 Data: <(&#255;              > 28 FF 03 12 1F 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000021F1203ECE0, 16 bytes long.
 Data: < &#255;              > 00 FF 03 12 1F 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000021F1200A5E0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x0000021F1203ED80, 16 bytes long.
 Data: <&#216;&#254;              > D8 FE 03 12 1F 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000021F1203F230, 16 bytes long.
 Data: <&#176;&#254;              > B0 FE 03 12 1F 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000021F1203F910, 16 bytes long.
 Data: < &#254;              > 88 FE 03 12 1F 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000021F1203EDD0, 16 bytes long.
 Data: <`&#254;              > 60 FE 03 12 1F 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000021F1203E6D0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x0000021F1203FAA0, 16 bytes long.
 Data: <&#184;T              > B8 54 00 12 1F 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000021F1200A460, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x0000021F1203F8C0, 16 bytes long.
 Data: < T              > 90 54 00 12 1F 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000021F1203F190, 16 bytes long.
 Data: <hT              > 68 54 00 12 1F 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000021F1203FA50, 16 bytes long.
 Data: <@T              > 40 54 00 12 1F 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000021F1203ED30, 16 bytes long.
 Data: < T              > 18 54 00 12 1F 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000021F1203EF10, 16 bytes long.
 Data: <&#240;S              > F0 53 00 12 1F 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000021F1203F870, 16 bytes long.
 Data: <&#200;S              > C8 53 00 12 1F 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000021F12009A40, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x0000021F1203F5A0, 16 bytes long.
 Data: <&#160;S              > A0 53 00 12 1F 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000021F120053A0, 320 bytes long.
 Data: <&#160;&#245;      @&#154;      > A0 F5 03 12 1F 02 00 00 40 9A 00 12 1F 02 00 00 
{277} normal block at 0x0000021F1203FA00, 16 bytes long.
 Data: <@&#254;              > 40 FE 03 12 1F 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000021F1203EC90, 16 bytes long.
 Data: < &#254;              > 18 FE 03 12 1F 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000021F120099E0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x0000021F1203FB40, 16 bytes long.
 Data: <&#240;&#253;              > F0 FD 03 12 1F 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000021F12009B00, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x0000021F1203F0F0, 16 bytes long.
 Data: <8&#253;              > 38 FD 03 12 1F 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000021F1203F370, 16 bytes long.
 Data: < &#253;              > 10 FD 03 12 1F 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000021F1203F820, 16 bytes long.
 Data: <&#232;&#252;              > E8 FC 03 12 1F 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000021F1203F730, 16 bytes long.
 Data: <&#192;&#252;              > C0 FC 03 12 1F 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000021F1203EC40, 16 bytes long.
 Data: < &#252;              > 98 FC 03 12 1F 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000021F1203F0A0, 16 bytes long.
 Data: <p&#252;              > 70 FC 03 12 1F 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000021F1203F7D0, 16 bytes long.
 Data: <0&#235;              > 30 EB 03 12 1F 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000021F1203EB30, 40 bytes long.
 Data: <&#208;&#247;       &#214;      > D0 F7 03 12 1F 02 00 00 20 D6 0A 12 1F 02 00 00 
{263} normal block at 0x0000021F1203F780, 16 bytes long.
 Data: <P&#252;              > 50 FC 03 12 1F 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000021F1203F000, 16 bytes long.
 Data: <(&#252;              > 28 FC 03 12 1F 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000021F12009D40, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x0000021F1203EFB0, 16 bytes long.
 Data: < &#252;              > 00 FC 03 12 1F 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000021F1203FC00, 992 bytes long.
 Data: <&#176;&#239;      @       > B0 EF 03 12 1F 02 00 00 40 9D 00 12 1F 02 00 00 
{95} normal block at 0x0000021F12009980, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x0000021F120040E0, 16 bytes long.
 Data: <P`              > 50 60 00 12 1F 02 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x0000021F12006050, 40 bytes long.
 Data: <&#224;@              > E0 40 00 12 1F 02 00 00 80 99 00 12 1F 02 00 00 
{72} normal block at 0x0000021F12004270, 16 bytes long.
 Data: < &#234;1?&#247;           > 80 EA 31 3F F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000021F12004720, 16 bytes long.
 Data: <@&#233;1?&#247;           > 40 E9 31 3F F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000021F120049F0, 16 bytes long.
 Data: <&#248;W.?&#247;           > F8 57 2E 3F F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000021F120046D0, 16 bytes long.
 Data: <&#216;W.?&#247;           > D8 57 2E 3F F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000021F12004680, 16 bytes long.
 Data: <P .?&#247;           > 50 04 2E 3F F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000021F120044A0, 16 bytes long.
 Data: <0 .?&#247;           > 30 04 2E 3F F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000021F12004630, 16 bytes long.
 Data: <&#224; .?&#247;           > E0 02 2E 3F F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000021F12004E00, 16 bytes long.
 Data: <  .?&#247;           > 10 04 2E 3F F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000021F12003F50, 16 bytes long.
 Data: <p .?&#247;           > 70 04 2E 3F F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000021F120045E0, 16 bytes long.
 Data: < &#192;,?&#247;           > 18 C0 2C 3F F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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