Task 38621722

Name hif2a_2_A39_A31_r0_1-QUICO_ATM_OpenFF_NAGL_hif2a_2-5-6-RND9922_0
Workunit 31572582
Created 20 Apr 2026, 11:02:39 UTC
Sent 20 Apr 2026, 11:02:41 UTC
Report deadline 25 Apr 2026, 11:02:41 UTC
Received 20 Apr 2026, 19:11:17 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 636749
Run time 8 hours 7 min 3 sec
CPU time 7 hours 24 min 20 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 37,947.13 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 442.79 MB
Peak swap size 12.65 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
07:04:42 (2296): wrapper (7.9.26016): starting
07:04:42 (2296): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A39_A31_0.pdb
QB_A39_A31_0.xml
QB_A39_A31.inpcrd
QB_A39_A31_input.yaml
QB_A39_A31.pdb
QB_A39_A31.prmtop
QB_A39_A31_sys.xml
run.bat
run.sh
07:04:46 (2296): Library/usr/bin/tar.exe exited; CPU time 0.046875
07:04:46 (2296): 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\33\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\33\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
15:10:07 (2296): C:/Windows/system32/cmd.exe exited; CPU time 26660.390625
15:10:07 (2296): called boinc_finish(0)
0 bytes in 0 Free Blocks.
576 bytes in 8 Normal Blocks.
2288 bytes in 2 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 633059789 bytes.
Dumping objects ->
{3835230} normal block at 0x000002AA1C2BB940, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835219} normal block at 0x000002AA1A468850, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835208} normal block at 0x000002AA1A468700, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835197} normal block at 0x000002AA1A468540, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835186} normal block at 0x000002AA1A468690, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835155} normal block at 0x000002AA1C2C9E80, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835144} normal block at 0x000002AA1C326700, 160 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) : {3835141} normal block at 0x000002AA1A461450, 8 bytes long.
 Data: <    &#170;   > 00 00 9D 1A AA 02 00 00 
{3834544} normal block at 0x000002AA1C326B60, 160 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 0x000002AA1A4616D0, 8 bytes long.
 Data: < &#135;2 &#170;   > 80 87 32 1C AA 02 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000002AA1A452BD0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000002AA1A453C40, 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 0x000002AA1A4690E0, 16 bytes long.
 Data: <x&#158;F &#170;           > 78 9E 46 1A AA 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002AA1A469040, 16 bytes long.
 Data: <P&#158;F &#170;           > 50 9E 46 1A AA 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002AA1A465640, 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 0x000002AA1A469680, 16 bytes long.
 Data: <(&#158;F &#170;           > 28 9E 46 1A AA 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002AA1A469630, 16 bytes long.
 Data: < &#158;F &#170;           > 00 9E 46 1A AA 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002AA1A469A40, 16 bytes long.
 Data: <&#216; F &#170;           > D8 9D 46 1A AA 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002AA1A469220, 16 bytes long.
 Data: <&#176; F &#170;           > B0 9D 46 1A AA 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002AA1A468A10, 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 0x000002AA1A4699F0, 16 bytes long.
 Data: <&#248;	E &#170;           > F8 09 45 1A AA 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002AA1A465460, 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 0x000002AA1A468BE0, 16 bytes long.
 Data: <&#208;	E &#170;           > D0 09 45 1A AA 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002AA1A468C30, 16 bytes long.
 Data: <&#168;	E &#170;           > A8 09 45 1A AA 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002AA1A4695E0, 16 bytes long.
 Data: < 	E &#170;           > 80 09 45 1A AA 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002AA1A469590, 16 bytes long.
 Data: <X	E &#170;           > 58 09 45 1A AA 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002AA1A4696D0, 16 bytes long.
 Data: <0	E &#170;           > 30 09 45 1A AA 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002AA1A469720, 16 bytes long.
 Data: < 	E &#170;           > 08 09 45 1A AA 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002AA1A4655E0, 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 0x000002AA1A469400, 16 bytes long.
 Data: <&#224; E &#170;           > E0 08 45 1A AA 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002AA1A4508E0, 320 bytes long.
 Data: < &#148;F &#170;   &#224;UF &#170;   > 00 94 46 1A AA 02 00 00 E0 55 46 1A AA 02 00 00 
{275} normal block at 0x000002AA1A4699A0, 16 bytes long.
 Data: <  F &#170;           > 90 9D 46 1A AA 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002AA1A469360, 16 bytes long.
 Data: <h F &#170;           > 68 9D 46 1A AA 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002AA1A464920, 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 0x000002AA1A4694F0, 16 bytes long.
 Data: <@ F &#170;           > 40 9D 46 1A AA 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002AA1A464D40, 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 0x000002AA1A469090, 16 bytes long.
 Data: < &#156;F &#170;           > 88 9C 46 1A AA 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002AA1A469180, 16 bytes long.
 Data: <`&#156;F &#170;           > 60 9C 46 1A AA 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002AA1A469130, 16 bytes long.
 Data: <8&#156;F &#170;           > 38 9C 46 1A AA 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002AA1A469950, 16 bytes long.
 Data: < &#156;F &#170;           > 10 9C 46 1A AA 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002AA1A4692C0, 16 bytes long.
 Data: <&#232;&#155;F &#170;           > E8 9B 46 1A AA 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002AA1A468B90, 16 bytes long.
 Data: <&#192;&#155;F &#170;           > C0 9B 46 1A AA 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002AA1A4693B0, 16 bytes long.
 Data: <p&#135;F &#170;           > 70 87 46 1A AA 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002AA1A468770, 40 bytes long.
 Data: <&#176;&#147;F &#170;    &#158;, &#170;   > B0 93 46 1A AA 02 00 00 80 9E 2C 1C AA 02 00 00 
{261} normal block at 0x000002AA1A468CD0, 16 bytes long.
 Data: <&#160;&#155;F &#170;           > A0 9B 46 1A AA 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002AA1A469270, 16 bytes long.
 Data: <x&#155;F &#170;           > 78 9B 46 1A AA 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002AA1A464E00, 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 0x000002AA1A469AE0, 16 bytes long.
 Data: <P&#155;F &#170;           > 50 9B 46 1A AA 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000002AA1A469B50, 992 bytes long.
 Data: <&#224;&#154;F &#170;    NF &#170;   > E0 9A 46 1A AA 02 00 00 00 4E 46 1A AA 02 00 00 
{93} normal block at 0x000002AA1A465400, 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 0x000002AA1A460CD0, 16 bytes long.
 Data: <&#240;FF &#170;           > F0 46 46 1A AA 02 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000002AA1A4646F0, 40 bytes long.
 Data: <&#208; F &#170;    TF &#170;   > D0 0C 46 1A AA 02 00 00 00 54 46 1A AA 02 00 00 
{70} normal block at 0x000002AA1A461A40, 16 bytes long.
 Data: < &#234; 3&#247;           > 80 EA 17 33 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002AA1A461950, 16 bytes long.
 Data: <@&#233; 3&#247;           > 40 E9 17 33 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002AA1A461720, 16 bytes long.
 Data: <&#248;W 3&#247;           > F8 57 14 33 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002AA1A461270, 16 bytes long.
 Data: <&#216;W 3&#247;           > D8 57 14 33 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002AA1A460FF0, 16 bytes long.
 Data: <P  3&#247;           > 50 04 14 33 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002AA1A460F00, 16 bytes long.
 Data: <0  3&#247;           > 30 04 14 33 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002AA1A461900, 16 bytes long.
 Data: <&#224;  3&#247;           > E0 02 14 33 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002AA1A461310, 16 bytes long.
 Data: <   3&#247;           > 10 04 14 33 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002AA1A4612C0, 16 bytes long.
 Data: <p  3&#247;           > 70 04 14 33 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002AA1A4618B0, 16 bytes long.
 Data: < &#192; 3&#247;           > 18 C0 12 33 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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