Task 38624378

Name hif2a_2_A03_A34_r0_2-QUICO_ATM_OpenFF_NAGL_hif2a_2-1-6-RND8130_1
Workunit 31574777
Created 22 Apr 2026, 21:15:19 UTC
Sent 22 Apr 2026, 21:15:24 UTC
Report deadline 27 Apr 2026, 21:15:24 UTC
Received 23 Apr 2026, 3:24:57 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 642492
Run time 1 hours 53 min 58 sec
CPU time 1 hours 32 min 12 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 46,388.11 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 490.09 MB
Peak swap size 8.12 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
03:31:15 (9160): wrapper (7.9.26016): starting
03:31:15 (9160): 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
03:31:17 (9160): Library/usr/bin/tar.exe exited; CPU time 0.000000
03:31:17 (9160): 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\6\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\6\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
05:24:36 (9160): C:/Windows/system32/cmd.exe exited; CPU time 5532.671875
05:24:36 (9160): called boinc_finish(0)
0 bytes in 0 Free Blocks.
726 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: 99875679 bytes.
Dumping objects ->
{3835298} normal block at 0x000001DB7F0C9C60, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835287} normal block at 0x000001DB7D2B55C0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835276} normal block at 0x000001DB7D2B5550, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835265} normal block at 0x000001DB7D2B54E0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835254} normal block at 0x000001DB7D2B51D0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835223} normal block at 0x000001DB7F0D7780, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835212} normal block at 0x000001DB7F0C8770, 235 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) : {3835209} normal block at 0x000001DB7D2ADF00, 8 bytes long.
 Data: <  w}&#219;   > 00 00 77 7D DB 01 00 00 
{3834587} normal block at 0x000001DB7EFEED70, 235 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 0x000001DB7D2AD5A0, 8 bytes long.
 Data: <P&#217;)}&#219;   > 50 D9 29 7D DB 01 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001DB7D2A0FD0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001DB7D2A21A0, 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 0x000001DB7D2B5B90, 16 bytes long.
 Data: <(n+}&#219;           > 28 6E 2B 7D DB 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001DB7D2B6680, 16 bytes long.
 Data: < n+}&#219;           > 00 6E 2B 7D DB 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001DB7D2B1A80, 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 0x000001DB7D2B6A90, 16 bytes long.
 Data: <&#216;m+}&#219;           > D8 6D 2B 7D DB 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001DB7D2B5D70, 16 bytes long.
 Data: <&#176;m+}&#219;           > B0 6D 2B 7D DB 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001DB7D2B69F0, 16 bytes long.
 Data: < m+}&#219;           > 88 6D 2B 7D DB 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001DB7D2B5C80, 16 bytes long.
 Data: <`m+}&#219;           > 60 6D 2B 7D DB 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001DB7D2B5010, 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 0x000001DB7D2B6090, 16 bytes long.
 Data: <&#184;&#244;)}&#219;           > B8 F4 29 7D DB 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001DB7D2B1720, 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 0x000001DB7D2B68B0, 16 bytes long.
 Data: < &#244;)}&#219;           > 90 F4 29 7D DB 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001DB7D2B6630, 16 bytes long.
 Data: <h&#244;)}&#219;           > 68 F4 29 7D DB 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001DB7D2B5D20, 16 bytes long.
 Data: <@&#244;)}&#219;           > 40 F4 29 7D DB 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001DB7D2B6590, 16 bytes long.
 Data: < &#244;)}&#219;           > 18 F4 29 7D DB 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001DB7D2B6450, 16 bytes long.
 Data: <&#240;&#243;)}&#219;           > F0 F3 29 7D DB 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001DB7D2B5C30, 16 bytes long.
 Data: <&#200;&#243;)}&#219;           > C8 F3 29 7D DB 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001DB7D2B1BA0, 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 0x000001DB7D2B65E0, 16 bytes long.
 Data: <&#160;&#243;)}&#219;           > A0 F3 29 7D DB 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001DB7D29F3A0, 320 bytes long.
 Data: <&#224;e+}&#219;   &#160; +}&#219;   > E0 65 2B 7D DB 01 00 00 A0 1B 2B 7D DB 01 00 00 
{275} normal block at 0x000001DB7D2B6720, 16 bytes long.
 Data: <@m+}&#219;           > 40 6D 2B 7D DB 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001DB7D2B61D0, 16 bytes long.
 Data: < m+}&#219;           > 18 6D 2B 7D DB 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001DB7D2B17E0, 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 0x000001DB7D2B64F0, 16 bytes long.
 Data: <&#240;l+}&#219;           > F0 6C 2B 7D DB 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001DB7D2B1060, 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 0x000001DB7D2B6180, 16 bytes long.
 Data: <8l+}&#219;           > 38 6C 2B 7D DB 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001DB7D2B6860, 16 bytes long.
 Data: < l+}&#219;           > 10 6C 2B 7D DB 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001DB7D2B6130, 16 bytes long.
 Data: <&#232;k+}&#219;           > E8 6B 2B 7D DB 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001DB7D2B5FF0, 16 bytes long.
 Data: <&#192;k+}&#219;           > C0 6B 2B 7D DB 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001DB7D2B67C0, 16 bytes long.
 Data: < k+}&#219;           > 98 6B 2B 7D DB 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001DB7D2B5E10, 16 bytes long.
 Data: <pk+}&#219;           > 70 6B 2B 7D DB 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001DB7D2B69A0, 16 bytes long.
 Data: <0V+}&#219;           > 30 56 2B 7D DB 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001DB7D2B5630, 40 bytes long.
 Data: <&#160;i+}&#219;    w  &#219;   > A0 69 2B 7D DB 01 00 00 80 77 0D 7F DB 01 00 00 
{261} normal block at 0x000001DB7D2B6A40, 16 bytes long.
 Data: <Pk+}&#219;           > 50 6B 2B 7D DB 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001DB7D2B6900, 16 bytes long.
 Data: <(k+}&#219;           > 28 6B 2B 7D DB 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001DB7D2B1A20, 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 0x000001DB7D2B6540, 16 bytes long.
 Data: < k+}&#219;           > 00 6B 2B 7D DB 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001DB7D2B6B00, 992 bytes long.
 Data: <@e+}&#219;     +}&#219;   > 40 65 2B 7D DB 01 00 00 20 1A 2B 7D DB 01 00 00 
{93} normal block at 0x000001DB7D2B13C0, 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 0x000001DB7D2AD550, 16 bytes long.
 Data: <&#192;&#240;)}&#219;           > C0 F0 29 7D DB 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000001DB7D29F0C0, 40 bytes long.
 Data: <P&#213;*}&#219;   &#192; +}&#219;   > 50 D5 2A 7D DB 01 00 00 C0 13 2B 7D DB 01 00 00 
{70} normal block at 0x000001DB7D2AD460, 16 bytes long.
 Data: < &#234;&#198;&#233;&#246;           > 80 EA C6 E9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001DB7D2AD5F0, 16 bytes long.
 Data: <@&#233;&#198;&#233;&#246;           > 40 E9 C6 E9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001DB7D2AD8C0, 16 bytes long.
 Data: <&#248;W&#195;&#233;&#246;           > F8 57 C3 E9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001DB7D2ADAA0, 16 bytes long.
 Data: <&#216;W&#195;&#233;&#246;           > D8 57 C3 E9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001DB7D2ADFF0, 16 bytes long.
 Data: <P &#195;&#233;&#246;           > 50 04 C3 E9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001DB7D2ADC80, 16 bytes long.
 Data: <0 &#195;&#233;&#246;           > 30 04 C3 E9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001DB7D2ADE60, 16 bytes long.
 Data: <&#224; &#195;&#233;&#246;           > E0 02 C3 E9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001DB7D2AD500, 16 bytes long.
 Data: <  &#195;&#233;&#246;           > 10 04 C3 E9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001DB7D2ADBE0, 16 bytes long.
 Data: <p &#195;&#233;&#246;           > 70 04 C3 E9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001DB7D2ADB90, 16 bytes long.
 Data: < &#192;&#193;&#233;&#246;           > 18 C0 C1 E9 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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