Task 38624167

Name hif2a_2_A26_A11_r0_4-QUICO_ATM_OpenFF_NAGL_hif2a_2-0-6-RND2896_1
Workunit 31567048
Created 22 Apr 2026, 13:46:48 UTC
Sent 22 Apr 2026, 13:46:53 UTC
Report deadline 27 Apr 2026, 13:46:53 UTC
Received 23 Apr 2026, 3:38:48 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 550955
Run time 4 hours 46 min 48 sec
CPU time 4 hours 46 min 48 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 23,247.06 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 463.55 MB
Peak swap size 9.49 GB
Peak disk usage 2.87 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
00:36:47 (15480): wrapper (7.9.26016): starting
00:36:48 (15480): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A26_A11_0.pdb
QB_A26_A11_0.xml
QB_A26_A11.inpcrd
QB_A26_A11_input.yaml
QB_A26_A11.pdb
QB_A26_A11.prmtop
QB_A26_A11_sys.xml
run.bat
run.sh
00:36:50 (15480): Library/usr/bin/tar.exe exited; CPU time 0.000000
00:36:50 (15480): 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\9\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\9\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
05:37:40 (15480): C:/Windows/system32/cmd.exe exited; CPU time 17208.796875
05:37:40 (15480): 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: 214636515 bytes.
Dumping objects ->
{3835255} normal block at 0x0000027C5B79DE00, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835244} normal block at 0x0000027C5B79E2D0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835233} normal block at 0x0000027C5B79DCB0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835222} normal block at 0x0000027C5B79D770, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835211} normal block at 0x0000027C59AA6310, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835180} normal block at 0x0000027C5B7ECF20, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835169} normal block at 0x0000027C5B7E0B50, 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) : {3835165} normal block at 0x0000027C59A9D460, 8 bytes long.
 Data: <  &#166;Y|   > 00 00 A6 59 7C 02 00 00 
{3834563} normal block at 0x0000027C5B7E0C80, 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 0x0000027C59A9D690, 8 bytes long.
 Data: <`&#216;&#168;Y|   > 60 D8 A8 59 7C 02 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x0000027C59A909E0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000027C59A92770, 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 0x0000027C59AA7700, 16 bytes long.
 Data: <&#200; &#170;Y|           > C8 0A AA 59 7C 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000027C59AA6CB0, 16 bytes long.
 Data: <&#160; &#170;Y|           > A0 0A AA 59 7C 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000027C59AA1800, 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 0x0000027C59AA7020, 16 bytes long.
 Data: <x &#170;Y|           > 78 0A AA 59 7C 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000027C59AA6B20, 16 bytes long.
 Data: <P &#170;Y|           > 50 0A AA 59 7C 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000027C59AA76B0, 16 bytes long.
 Data: <( &#170;Y|           > 28 0A AA 59 7C 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000027C59AA6A30, 16 bytes long.
 Data: <  &#170;Y|           > 00 0A AA 59 7C 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000027C59AA64D0, 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 0x0000027C59AA6E90, 16 bytes long.
 Data: < &#239;&#168;Y|           > 88 EF A8 59 7C 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000027C59AA12C0, 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 0x0000027C59AA7610, 16 bytes long.
 Data: <`&#239;&#168;Y|           > 60 EF A8 59 7C 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000027C59AA6E40, 16 bytes long.
 Data: <8&#239;&#168;Y|           > 38 EF A8 59 7C 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000027C59AA7480, 16 bytes long.
 Data: < &#239;&#168;Y|           > 10 EF A8 59 7C 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000027C59AA6C60, 16 bytes long.
 Data: <&#232;&#238;&#168;Y|           > E8 EE A8 59 7C 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000027C59AA75C0, 16 bytes long.
 Data: <&#192;&#238;&#168;Y|           > C0 EE A8 59 7C 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000027C59AA68F0, 16 bytes long.
 Data: < &#238;&#168;Y|           > 98 EE A8 59 7C 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000027C59AA1500, 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 0x0000027C59AA7430, 16 bytes long.
 Data: <p&#238;&#168;Y|           > 70 EE A8 59 7C 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000027C59A8EE70, 320 bytes long.
 Data: <0t&#170;Y|     &#170;Y|   > 30 74 AA 59 7C 02 00 00 00 15 AA 59 7C 02 00 00 
{275} normal block at 0x0000027C59AA7570, 16 bytes long.
 Data: <&#224;	&#170;Y|           > E0 09 AA 59 7C 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000027C59AA72F0, 16 bytes long.
 Data: <&#184;	&#170;Y|           > B8 09 AA 59 7C 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000027C59AA1B60, 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 0x0000027C59AA6B70, 16 bytes long.
 Data: < 	&#170;Y|           > 90 09 AA 59 7C 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000027C59AA0D80, 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 0x0000027C59AA73E0, 16 bytes long.
 Data: <&#216; &#170;Y|           > D8 08 AA 59 7C 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000027C59AA6AD0, 16 bytes long.
 Data: <&#176; &#170;Y|           > B0 08 AA 59 7C 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000027C59AA7340, 16 bytes long.
 Data: <  &#170;Y|           > 88 08 AA 59 7C 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000027C59AA70C0, 16 bytes long.
 Data: <` &#170;Y|           > 60 08 AA 59 7C 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000027C59AA74D0, 16 bytes long.
 Data: <8 &#170;Y|           > 38 08 AA 59 7C 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000027C59AA6EE0, 16 bytes long.
 Data: <  &#170;Y|           > 10 08 AA 59 7C 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000027C59AA7520, 16 bytes long.
 Data: <&#160;b&#170;Y|           > A0 62 AA 59 7C 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000027C59AA62A0, 40 bytes long.
 Data: < u&#170;Y|    &#207;~[|   > 20 75 AA 59 7C 02 00 00 20 CF 7E 5B 7C 02 00 00 
{261} normal block at 0x0000027C59AA6A80, 16 bytes long.
 Data: <&#240; &#170;Y|           > F0 07 AA 59 7C 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000027C59AA7250, 16 bytes long.
 Data: <&#200; &#170;Y|           > C8 07 AA 59 7C 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000027C59AA0E40, 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 0x0000027C59AA72A0, 16 bytes long.
 Data: <&#160; &#170;Y|           > A0 07 AA 59 7C 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000027C59AA07A0, 992 bytes long.
 Data: <&#160;r&#170;Y|   @ &#170;Y|   > A0 72 AA 59 7C 02 00 00 40 0E AA 59 7C 02 00 00 
{93} normal block at 0x0000027C59AA0F00, 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 0x0000027C59A9E0E0, 16 bytes long.
 Data: < f&#170;Y|           > 20 66 AA 59 7C 02 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x0000027C59AA6620, 40 bytes long.
 Data: <&#224;&#224;&#169;Y|     &#170;Y|   > E0 E0 A9 59 7C 02 00 00 00 0F AA 59 7C 02 00 00 
{70} normal block at 0x0000027C59A9D640, 16 bytes long.
 Data: < &#234;&#209; &#246;           > 80 EA D1 05 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000027C59A9DF00, 16 bytes long.
 Data: <@&#233;&#209; &#246;           > 40 E9 D1 05 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000027C59A9D2D0, 16 bytes long.
 Data: <&#248;W&#206; &#246;           > F8 57 CE 05 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000027C59A9D550, 16 bytes long.
 Data: <&#216;W&#206; &#246;           > D8 57 CE 05 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000027C59A9D410, 16 bytes long.
 Data: <P &#206; &#246;           > 50 04 CE 05 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000027C59A9D5A0, 16 bytes long.
 Data: <0 &#206; &#246;           > 30 04 CE 05 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000027C59A9D230, 16 bytes long.
 Data: <&#224; &#206; &#246;           > E0 02 CE 05 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000027C59A9DAF0, 16 bytes long.
 Data: <  &#206; &#246;           > 10 04 CE 05 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000027C59A9D500, 16 bytes long.
 Data: <p &#206; &#246;           > 70 04 CE 05 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000027C59A9D910, 16 bytes long.
 Data: < &#192;&#204; &#246;           > 18 C0 CC 05 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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