Task 38621487

Name hif2a_A20_A33_r0_5-QUICO_ATM_GAFF2_NAGL_hif2a-2-6-RND1930_0
Workunit 31572357
Created 20 Apr 2026, 9:50:33 UTC
Sent 20 Apr 2026, 9:50:39 UTC
Report deadline 25 Apr 2026, 9:50:39 UTC
Received 20 Apr 2026, 11:30:14 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 611060
Run time 1 hours 38 min 58 sec
CPU time 1 hours 31 min 36 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 82,583.61 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 509.72 MB
Peak swap size 12.82 GB
Peak disk usage 2.89 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
02:51:33 (163764): wrapper (7.9.26016): starting
02:51:33 (163764): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A20_A33_0.pdb
QB_A20_A33_0.xml
QB_A20_A33.inpcrd
QB_A20_A33_input.yaml
QB_A20_A33.pdb
QB_A20_A33.prmtop
QB_A20_A33_sys.xml
run.bat
run.sh
02:51:34 (163764): Library/usr/bin/tar.exe exited; CPU time 0.000000
02:51:34 (163764): 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
04:29:45 (163764): C:/Windows/system32/cmd.exe exited; CPU time 5496.828125
04:29:45 (163764): 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: 121341033 bytes.
Dumping objects ->
{3835510} normal block at 0x0000028179D10A10, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835499} normal block at 0x0000028179D105B0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835488} normal block at 0x0000028179D10540, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835477} normal block at 0x0000028179D10850, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835466} normal block at 0x0000028179D104D0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835435} normal block at 0x000002817B9AB780, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835424} normal block at 0x000002817B9BE8F0, 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) : {3835421} normal block at 0x0000028179D0D1C0, 8 bytes long.
 Data: <  &#202;y    > 00 00 CA 79 81 02 00 00 
{3834680} normal block at 0x000002817B9BE6E0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833961} normal block at 0x0000028179D0DD00, 8 bytes long.
 Data: < &#216;&#207;y    > 20 D8 CF 79 81 02 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x0000028179D01760, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000028179D02340, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x0000028179D16170, 16 bytes long.
 Data: <&#232;f&#209;y            > E8 66 D1 79 81 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000028179D159A0, 16 bytes long.
 Data: <&#192;f&#209;y            > C0 66 D1 79 81 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000028179D10CB0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x0000028179D161C0, 16 bytes long.
 Data: < f&#209;y            > 98 66 D1 79 81 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000028179D15630, 16 bytes long.
 Data: <pf&#209;y            > 70 66 D1 79 81 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000028179D159F0, 16 bytes long.
 Data: <Hf&#209;y            > 48 66 D1 79 81 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000028179D15810, 16 bytes long.
 Data: < f&#209;y            > 20 66 D1 79 81 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000028179D10690, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x0000028179D15400, 16 bytes long.
 Data: <h &#208;y            > 68 08 D0 79 81 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000028179D113D0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x0000028179D15F40, 16 bytes long.
 Data: <@ &#208;y            > 40 08 D0 79 81 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000028179D156D0, 16 bytes long.
 Data: <  &#208;y            > 18 08 D0 79 81 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000028179D15EA0, 16 bytes long.
 Data: <&#240; &#208;y            > F0 07 D0 79 81 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000028179D15950, 16 bytes long.
 Data: <&#200; &#208;y            > C8 07 D0 79 81 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000028179D155E0, 16 bytes long.
 Data: <&#160; &#208;y            > A0 07 D0 79 81 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000028179D15E50, 16 bytes long.
 Data: <x &#208;y            > 78 07 D0 79 81 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000028179D11850, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x0000028179D157C0, 16 bytes long.
 Data: <P &#208;y            > 50 07 D0 79 81 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000028179D00750, 320 bytes long.
 Data: <&#192;W&#209;y    P &#209;y    > C0 57 D1 79 81 02 00 00 50 18 D1 79 81 02 00 00 
{276} normal block at 0x0000028179D15770, 16 bytes long.
 Data: < f&#209;y            > 00 66 D1 79 81 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000028179D15720, 16 bytes long.
 Data: <&#216;e&#209;y            > D8 65 D1 79 81 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000028179D11A30, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x0000028179D15900, 16 bytes long.
 Data: <&#176;e&#209;y            > B0 65 D1 79 81 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000028179D11130, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x0000028179D16030, 16 bytes long.
 Data: <&#248;d&#209;y            > F8 64 D1 79 81 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000028179D15540, 16 bytes long.
 Data: <&#208;d&#209;y            > D0 64 D1 79 81 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000028179D15D60, 16 bytes long.
 Data: <&#168;d&#209;y            > A8 64 D1 79 81 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000028179D154A0, 16 bytes long.
 Data: < d&#209;y            > 80 64 D1 79 81 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000028179D15E00, 16 bytes long.
 Data: <Xd&#209;y            > 58 64 D1 79 81 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000028179D15F90, 16 bytes long.
 Data: <0d&#209;y            > 30 64 D1 79 81 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000028179D16120, 16 bytes long.
 Data: <  &#209;y            > 80 03 D1 79 81 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000028179D10380, 40 bytes long.
 Data: < a&#209;y     &#183;&#154;{    > 20 61 D1 79 81 02 00 00 80 B7 9A 7B 81 02 00 00 
{262} normal block at 0x0000028179D160D0, 16 bytes long.
 Data: < d&#209;y            > 10 64 D1 79 81 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000028179D15590, 16 bytes long.
 Data: <&#232;c&#209;y            > E8 63 D1 79 81 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000028179D119D0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x0000028179D15860, 16 bytes long.
 Data: <&#192;c&#209;y            > C0 63 D1 79 81 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000028179D163C0, 992 bytes long.
 Data: <`X&#209;y    &#208; &#209;y    > 60 58 D1 79 81 02 00 00 D0 19 D1 79 81 02 00 00 
{94} normal block at 0x0000028179D11790, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x0000028179D0DA80, 16 bytes long.
 Data: < &#224;&#207;y            > 80 E0 CF 79 81 02 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x0000028179CFE080, 40 bytes long.
 Data: < &#218;&#208;y      &#209;y    > 80 DA D0 79 81 02 00 00 90 17 D1 79 81 02 00 00 
{71} normal block at 0x0000028179D0DA30, 16 bytes long.
 Data: < &#234;&#212;(&#246;           > 80 EA D4 28 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000028179D0D710, 16 bytes long.
 Data: <@&#233;&#212;(&#246;           > 40 E9 D4 28 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000028179D0D2B0, 16 bytes long.
 Data: <&#248;W&#209;(&#246;           > F8 57 D1 28 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000028179D0D4E0, 16 bytes long.
 Data: <&#216;W&#209;(&#246;           > D8 57 D1 28 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000028179D0D9E0, 16 bytes long.
 Data: <P &#209;(&#246;           > 50 04 D1 28 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000028179D0D760, 16 bytes long.
 Data: <0 &#209;(&#246;           > 30 04 D1 28 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000028179D0D3A0, 16 bytes long.
 Data: <&#224; &#209;(&#246;           > E0 02 D1 28 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000028179D0D170, 16 bytes long.
 Data: <  &#209;(&#246;           > 10 04 D1 28 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000028179D0D670, 16 bytes long.
 Data: <p &#209;(&#246;           > 70 04 D1 28 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000028179D0DDF0, 16 bytes long.
 Data: < &#192;&#207;(&#246;           > 18 C0 CF 28 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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