Task 38638147

Name BACE_A10_A19_r0_1-QUICO_ATM_OpenFF23_NAGL_BACE-3-6-RND7646_0
Workunit 31585997
Created 30 Apr 2026, 1:41:02 UTC
Sent 30 Apr 2026, 1:41:12 UTC
Report deadline 5 May 2026, 1:41:12 UTC
Received 30 Apr 2026, 22:29:28 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651994
Run time 3 hours 48 min 13 sec
CPU time 3 hours 48 min 13 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 50,489.32 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 663.61 MB
Peak swap size 12.93 GB
Peak disk usage 3.02 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
19:56:55 (10684): wrapper (7.9.26016): starting
19:56:55 (10684): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A10_A19_0.pdb
QB_A10_A19_0.xml
QB_A10_A19.inpcrd
QB_A10_A19_input.yaml
QB_A10_A19.pdb
QB_A10_A19.prmtop
QB_A10_A19_sys.xml
run.bat
run.sh
19:56:57 (10684): Library/usr/bin/tar.exe exited; CPU time 0.031250
19:56:57 (10684): 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:\Boinc\004\slots\2\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:\Boinc\004\slots\2\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
00:26:42 (10684): C:/Windows/system32/cmd.exe exited; CPU time 13693.812500
00:26:42 (10684): called boinc_finish(0)
0 bytes in 0 Free Blocks.
456 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: 519748261 bytes.
Dumping objects ->
{3835556} normal block at 0x000001F809844840, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835545} normal block at 0x000001F80B595910, 32 bytes long.
 Data: <HOME=c:\boinc\00> 48 4F 4D 45 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835534} normal block at 0x000001F80B595C70, 32 bytes long.
 Data: <TMP=c:\boinc\004> 54 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 34 
{3835523} normal block at 0x000001F80B5956D0, 32 bytes long.
 Data: <TEMP=c:\boinc\00> 54 45 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835512} normal block at 0x000001F80B595DF0, 32 bytes long.
 Data: <TMPDIR=c:\boinc\> 54 4D 50 44 49 52 3D 63 3A 5C 62 6F 69 6E 63 5C 
{3835481} normal block at 0x000001F809844D10, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835470} normal block at 0x000001F8098AA930, 140 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) : {3835467} normal block at 0x000001F80983D790, 8 bytes long.
 Data: <  {	&#248;   > 00 00 7B 09 F8 01 00 00 
{3834691} normal block at 0x000001F8098A9D00, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833963} normal block at 0x000001F80983D290, 8 bytes long.
 Data: < &#215;&#130;	&#248;   > 10 D7 82 09 F8 01 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000001F809831640, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001F809831890, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x000001F809845800, 16 bytes long.
 Data: <&#232;e&#132;	&#248;           > E8 65 84 09 F8 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001F809845B70, 16 bytes long.
 Data: <&#192;e&#132;	&#248;           > C0 65 84 09 F8 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001F809840FB0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x000001F8098460C0, 16 bytes long.
 Data: < e&#132;	&#248;           > 98 65 84 09 F8 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001F809845530, 16 bytes long.
 Data: <pe&#132;	&#248;           > 70 65 84 09 F8 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001F8098458A0, 16 bytes long.
 Data: <He&#132;	&#248;           > 48 65 84 09 F8 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001F809845F30, 16 bytes long.
 Data: < e&#132;	&#248;           > 20 65 84 09 F8 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001F8098448B0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x000001F809845DA0, 16 bytes long.
 Data: <H &#131;	&#248;           > 48 07 83 09 F8 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001F8098414F0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x000001F809845760, 16 bytes long.
 Data: <  &#131;	&#248;           > 20 07 83 09 F8 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001F809845D50, 16 bytes long.
 Data: <&#248; &#131;	&#248;           > F8 06 83 09 F8 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001F809845850, 16 bytes long.
 Data: <&#208; &#131;	&#248;           > D0 06 83 09 F8 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001F809845EE0, 16 bytes long.
 Data: <&#168; &#131;	&#248;           > A8 06 83 09 F8 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001F809845300, 16 bytes long.
 Data: <  &#131;	&#248;           > 80 06 83 09 F8 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001F809845B20, 16 bytes long.
 Data: <X &#131;	&#248;           > 58 06 83 09 F8 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001F809841190, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x000001F809845E90, 16 bytes long.
 Data: <0 &#131;	&#248;           > 30 06 83 09 F8 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001F809830630, 320 bytes long.
 Data: < ^&#132;	&#248;     &#132;	&#248;   > 90 5E 84 09 F8 01 00 00 90 11 84 09 F8 01 00 00 
{277} normal block at 0x000001F8098454E0, 16 bytes long.
 Data: < e&#132;	&#248;           > 00 65 84 09 F8 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001F809845AD0, 16 bytes long.
 Data: <&#216;d&#132;	&#248;           > D8 64 84 09 F8 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001F809840830, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x000001F809845670, 16 bytes long.
 Data: <&#176;d&#132;	&#248;           > B0 64 84 09 F8 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001F809840B90, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x000001F809845440, 16 bytes long.
 Data: <&#248;c&#132;	&#248;           > F8 63 84 09 F8 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001F809845490, 16 bytes long.
 Data: <&#208;c&#132;	&#248;           > D0 63 84 09 F8 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001F809845DF0, 16 bytes long.
 Data: <&#168;c&#132;	&#248;           > A8 63 84 09 F8 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001F809845710, 16 bytes long.
 Data: < c&#132;	&#248;           > 80 63 84 09 F8 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001F8098456C0, 16 bytes long.
 Data: <Xc&#132;	&#248;           > 58 63 84 09 F8 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001F8098453F0, 16 bytes long.
 Data: <0c&#132;	&#248;           > 30 63 84 09 F8 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001F809845940, 16 bytes long.
 Data: < M&#132;	&#248;           > 80 4D 84 09 F8 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001F809844D80, 40 bytes long.
 Data: <@Y&#132;	&#248;    M&#132;	&#248;   > 40 59 84 09 F8 01 00 00 10 4D 84 09 F8 01 00 00 
{263} normal block at 0x000001F809845620, 16 bytes long.
 Data: < c&#132;	&#248;           > 10 63 84 09 F8 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001F809846070, 16 bytes long.
 Data: <&#232;b&#132;	&#248;           > E8 62 84 09 F8 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001F8098416D0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x000001F809845CB0, 16 bytes long.
 Data: <&#192;b&#132;	&#248;           > C0 62 84 09 F8 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001F8098462C0, 992 bytes long.
 Data: <&#176;\&#132;	&#248;   &#208; &#132;	&#248;   > B0 5C 84 09 F8 01 00 00 D0 16 84 09 F8 01 00 00 
{95} normal block at 0x000001F8098408F0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x000001F80983D6A0, 16 bytes long.
 Data: < &#228;&#130;	&#248;           > 90 E4 82 09 F8 01 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x000001F80982E490, 40 bytes long.
 Data: <&#160;&#214;&#131;	&#248;   &#240; &#132;	&#248;   > A0 D6 83 09 F8 01 00 00 F0 08 84 09 F8 01 00 00 
{72} normal block at 0x000001F80983D060, 16 bytes long.
 Data: < &#234;&#220;&#158;&#247;           > 80 EA DC 9E F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001F80983D0B0, 16 bytes long.
 Data: <@&#233;&#220;&#158;&#247;           > 40 E9 DC 9E F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001F80983D740, 16 bytes long.
 Data: <&#248;W&#217;&#158;&#247;           > F8 57 D9 9E F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001F80983DC90, 16 bytes long.
 Data: <&#216;W&#217;&#158;&#247;           > D8 57 D9 9E F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001F80983D650, 16 bytes long.
 Data: <P &#217;&#158;&#247;           > 50 04 D9 9E F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001F80983D6F0, 16 bytes long.
 Data: <0 &#217;&#158;&#247;           > 30 04 D9 9E F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001F80983D010, 16 bytes long.
 Data: <&#224; &#217;&#158;&#247;           > E0 02 D9 9E F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001F80983D150, 16 bytes long.
 Data: <  &#217;&#158;&#247;           > 10 04 D9 9E F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001F80983D600, 16 bytes long.
 Data: <p &#217;&#158;&#247;           > 70 04 D9 9E F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001F80983D5B0, 16 bytes long.
 Data: < &#192;&#215;&#158;&#247;           > 18 C0 D7 9E F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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