Task 38607364

Name hif2a_A03_A34_r0_2-QUICO_ATM_GAFF2_NAGL_hif2a-1-6-RND1040_0
Workunit 31560865
Created 14 Apr 2026, 9:48:01 UTC
Sent 14 Apr 2026, 9:48:09 UTC
Report deadline 19 Apr 2026, 9:48:09 UTC
Received 14 Apr 2026, 13:30:08 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 649780
Run time 3 hours 15 min 31 sec
CPU time 3 hours 5 min 38 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 12,006.79 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 490.51 MB
Peak swap size 9.50 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
06:15:15 (21952): wrapper (7.9.26016): starting
06:15:15 (21952): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A03_A34_0.pdb
QB_A03_A34_0.xml
QB_A03_A34.inpcrd
QB_A03_A34_input.yaml
QB_A03_A34.pdb
QB_A03_A34.prmtop
QB_A03_A34_sys.xml
run.bat
run.sh
06:15:16 (21952): Library/usr/bin/tar.exe exited; CPU time 0.000000
06:15:16 (21952): 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\1\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\1\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
09:29:48 (21952): C:/Windows/system32/cmd.exe exited; CPU time 11138.937500
09:29:48 (21952): 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: 175328161 bytes.
Dumping objects ->
{3835478} normal block at 0x0000022168B0CB20, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835467} normal block at 0x0000022166E14830, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835456} normal block at 0x0000022166E147C0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835445} normal block at 0x0000022166E14AD0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835434} normal block at 0x0000022166E14A60, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835403} normal block at 0x0000022168B5AE00, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835392} normal block at 0x0000022168B6E580, 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) : {3835389} normal block at 0x0000022166E0D900, 8 bytes long.
 Data: <  &#219;f!   > 00 00 DB 66 21 02 00 00 
{3834662} normal block at 0x0000022168B6DBE0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833955} normal block at 0x0000022166E0CFA0, 8 bytes long.
 Data: <&#160;&#213;&#223;f!   > A0 D5 DF 66 21 02 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x0000022166E01F90, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000022166DFF200, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{293} normal block at 0x0000022166E155B0, 16 bytes long.
 Data: < d&#225;f!           > 88 64 E1 66 21 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000022166E15560, 16 bytes long.
 Data: <`d&#225;f!           > 60 64 E1 66 21 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000022166E10CD0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{290} normal block at 0x0000022166E156A0, 16 bytes long.
 Data: <8d&#225;f!           > 38 64 E1 66 21 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000022166E153D0, 16 bytes long.
 Data: < d&#225;f!           > 10 64 E1 66 21 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000022166E15D30, 16 bytes long.
 Data: <&#232;c&#225;f!           > E8 63 E1 66 21 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000022166E15330, 16 bytes long.
 Data: <&#192;c&#225;f!           > C0 63 E1 66 21 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000022166E14B40, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{285} normal block at 0x0000022166E151A0, 16 bytes long.
 Data: <&#232;&#255;&#223;f!           > E8 FF DF 66 21 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000022166E10730, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{283} normal block at 0x0000022166E15380, 16 bytes long.
 Data: <&#192;&#255;&#223;f!           > C0 FF DF 66 21 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000022166E15880, 16 bytes long.
 Data: < &#255;&#223;f!           > 98 FF DF 66 21 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000022166E15240, 16 bytes long.
 Data: <p&#255;&#223;f!           > 70 FF DF 66 21 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000022166E16050, 16 bytes long.
 Data: <H&#255;&#223;f!           > 48 FF DF 66 21 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000022166E160F0, 16 bytes long.
 Data: < &#255;&#223;f!           > 20 FF DF 66 21 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000022166E15CE0, 16 bytes long.
 Data: <&#248;&#254;&#223;f!           > F8 FE DF 66 21 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000022166E10F10, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{275} normal block at 0x0000022166E151F0, 16 bytes long.
 Data: <&#208;&#254;&#223;f!           > D0 FE DF 66 21 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000022166DFFED0, 320 bytes long.
 Data: <&#240;Q&#225;f!     &#225;f!   > F0 51 E1 66 21 02 00 00 10 0F E1 66 21 02 00 00 
{273} normal block at 0x0000022166E15510, 16 bytes long.
 Data: <&#160;c&#225;f!           > A0 63 E1 66 21 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000022166E16000, 16 bytes long.
 Data: <xc&#225;f!           > 78 63 E1 66 21 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000022166E102B0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{270} normal block at 0x0000022166E160A0, 16 bytes long.
 Data: <Pc&#225;f!           > 50 63 E1 66 21 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000022166E10E50, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{268} normal block at 0x0000022166E15A10, 16 bytes long.
 Data: < b&#225;f!           > 98 62 E1 66 21 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000022166E15830, 16 bytes long.
 Data: <pb&#225;f!           > 70 62 E1 66 21 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000022166E15600, 16 bytes long.
 Data: <Hb&#225;f!           > 48 62 E1 66 21 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000022166E15C90, 16 bytes long.
 Data: < b&#225;f!           > 20 62 E1 66 21 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000022166E15F10, 16 bytes long.
 Data: <&#248;a&#225;f!           > F8 61 E1 66 21 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000022166E15EC0, 16 bytes long.
 Data: <&#208;a&#225;f!           > D0 61 E1 66 21 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000022166E154C0, 16 bytes long.
 Data: <&#176;K&#225;f!           > B0 4B E1 66 21 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000022166E14BB0, 40 bytes long.
 Data: <&#192;T&#225;f!    &#174;&#181;h!   > C0 54 E1 66 21 02 00 00 00 AE B5 68 21 02 00 00 
{259} normal block at 0x0000022166E15470, 16 bytes long.
 Data: <&#176;a&#225;f!           > B0 61 E1 66 21 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000022166E15F60, 16 bytes long.
 Data: < a&#225;f!           > 88 61 E1 66 21 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000022166E10C70, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{256} normal block at 0x0000022166E15970, 16 bytes long.
 Data: <`a&#225;f!           > 60 61 E1 66 21 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000022166E16160, 992 bytes long.
 Data: <pY&#225;f!   p &#225;f!   > 70 59 E1 66 21 02 00 00 70 0C E1 66 21 02 00 00 
{91} normal block at 0x0000022166E10550, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{90} normal block at 0x0000022166E0D400, 16 bytes long.
 Data: <`&#223;&#223;f!           > 60 DF DF 66 21 02 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x0000022166DFDF60, 40 bytes long.
 Data: < &#212;&#224;f!   P &#225;f!   > 00 D4 E0 66 21 02 00 00 50 05 E1 66 21 02 00 00 
{68} normal block at 0x0000022166E0D6D0, 16 bytes long.
 Data: < &#234; j&#246;           > 80 EA 80 6A F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000022166E0CDC0, 16 bytes long.
 Data: <@&#233; j&#246;           > 40 E9 80 6A F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000022166E0D540, 16 bytes long.
 Data: <&#248;W}j&#246;           > F8 57 7D 6A F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000022166E0CF50, 16 bytes long.
 Data: <&#216;W}j&#246;           > D8 57 7D 6A F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000022166E0DA90, 16 bytes long.
 Data: <P }j&#246;           > 50 04 7D 6A F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000022166E0D950, 16 bytes long.
 Data: <0 }j&#246;           > 30 04 7D 6A F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000022166E0CFF0, 16 bytes long.
 Data: <&#224; }j&#246;           > E0 02 7D 6A F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000022166E0CB90, 16 bytes long.
 Data: <  }j&#246;           > 10 04 7D 6A F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000022166E0D860, 16 bytes long.
 Data: <p }j&#246;           > 70 04 7D 6A F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000022166E0D680, 16 bytes long.
 Data: < &#192;{j&#246;           > 18 C0 7B 6A F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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