Task 38638492

Name BACE_A01_A07_r0_3-QUICO_ATM_OpenFF23_NAGL_BACE-2-6-RND5566_0
Workunit 31586277
Created 30 Apr 2026, 6:44:48 UTC
Sent 30 Apr 2026, 6:45:00 UTC
Report deadline 5 May 2026, 6:45:00 UTC
Received 30 Apr 2026, 16:04:26 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 630408
Run time 9 hours 2 min 6 sec
CPU time 8 hours 52 min 21 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 6,812.72 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 595.56 MB
Peak swap size 5.21 GB
Peak disk usage 3.02 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
02:02:34 (10636): wrapper (7.9.26016): starting
02:02:34 (10636): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A01_A07_0.pdb
QB_A01_A07_0.xml
QB_A01_A07.inpcrd
QB_A01_A07_input.yaml
QB_A01_A07.pdb
QB_A01_A07.prmtop
QB_A01_A07_sys.xml
run.bat
run.sh
02:02:36 (10636): Library/usr/bin/tar.exe exited; CPU time 0.000000
02:02:36 (10636): 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\0\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\0\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
11:03:30 (10636): C:/Windows/system32/cmd.exe exited; CPU time 31941.984375
11:03:30 (10636): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 470034177 bytes.
Dumping objects ->
{3835208} normal block at 0x000002AB45863DB0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835197} normal block at 0x000002AB458639C0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835186} normal block at 0x000002AB45863410, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835175} normal block at 0x000002AB43C94DC0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835164} normal block at 0x000002AB43C94D50, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835133} normal block at 0x000002AB45804900, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835120} normal block at 0x000002AB43C8DA10, 8 bytes long.
 Data: <  &#247;C&#171;   > 00 00 F7 43 AB 02 00 00 
{3833963} normal block at 0x000002AB43C8DCE0, 8 bytes long.
 Data: <p&#235;qE&#171;   > 70 EB 71 45 AB 02 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000002AB43C81120, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000002AB43C820E0, 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 0x000002AB43C96150, 16 bytes long.
 Data: <(f&#201;C&#171;           > 28 66 C9 43 AB 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000002AB43C95980, 16 bytes long.
 Data: < f&#201;C&#171;           > 00 66 C9 43 AB 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002AB43C90C30, 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 0x000002AB43C95840, 16 bytes long.
 Data: <&#216;e&#201;C&#171;           > D8 65 C9 43 AB 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002AB43C95ED0, 16 bytes long.
 Data: <&#176;e&#201;C&#171;           > B0 65 C9 43 AB 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002AB43C957A0, 16 bytes long.
 Data: < e&#201;C&#171;           > 88 65 C9 43 AB 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002AB43C95520, 16 bytes long.
 Data: <`e&#201;C&#171;           > 60 65 C9 43 AB 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002AB43C94B20, 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 0x000002AB43C95E30, 16 bytes long.
 Data: <H)&#200;C&#171;           > 48 29 C8 43 AB 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002AB43C913B0, 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 0x000002AB43C95660, 16 bytes long.
 Data: < )&#200;C&#171;           > 20 29 C8 43 AB 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002AB43C95BB0, 16 bytes long.
 Data: <&#248;(&#200;C&#171;           > F8 28 C8 43 AB 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002AB43C95B60, 16 bytes long.
 Data: <&#208;(&#200;C&#171;           > D0 28 C8 43 AB 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002AB43C95B10, 16 bytes long.
 Data: <&#168;(&#200;C&#171;           > A8 28 C8 43 AB 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002AB43C95750, 16 bytes long.
 Data: < (&#200;C&#171;           > 80 28 C8 43 AB 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002AB43C96100, 16 bytes long.
 Data: <X(&#200;C&#171;           > 58 28 C8 43 AB 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002AB43C90C90, 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 0x000002AB43C95480, 16 bytes long.
 Data: <0(&#200;C&#171;           > 30 28 C8 43 AB 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002AB43C82830, 320 bytes long.
 Data: < T&#201;C&#171;     &#201;C&#171;   > 80 54 C9 43 AB 02 00 00 90 0C C9 43 AB 02 00 00 
{277} normal block at 0x000002AB43C95430, 16 bytes long.
 Data: <@e&#201;C&#171;           > 40 65 C9 43 AB 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002AB43C95D40, 16 bytes long.
 Data: < e&#201;C&#171;           > 18 65 C9 43 AB 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002AB43C91590, 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 0x000002AB43C95AC0, 16 bytes long.
 Data: <&#240;d&#201;C&#171;           > F0 64 C9 43 AB 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002AB43C90E70, 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 0x000002AB43C953E0, 16 bytes long.
 Data: <8d&#201;C&#171;           > 38 64 C9 43 AB 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002AB43C95A70, 16 bytes long.
 Data: < d&#201;C&#171;           > 10 64 C9 43 AB 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002AB43C95F70, 16 bytes long.
 Data: <&#232;c&#201;C&#171;           > E8 63 C9 43 AB 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002AB43C95610, 16 bytes long.
 Data: <&#192;c&#201;C&#171;           > C0 63 C9 43 AB 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002AB43C957F0, 16 bytes long.
 Data: < c&#201;C&#171;           > 98 63 C9 43 AB 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002AB43C96060, 16 bytes long.
 Data: <pc&#201;C&#171;           > 70 63 C9 43 AB 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002AB43C95DE0, 16 bytes long.
 Data: <0G&#201;C&#171;           > 30 47 C9 43 AB 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002AB43C94730, 40 bytes long.
 Data: <&#224;]&#201;C&#171;    I E&#171;   > E0 5D C9 43 AB 02 00 00 00 49 80 45 AB 02 00 00 
{263} normal block at 0x000002AB43C95A20, 16 bytes long.
 Data: <Pc&#201;C&#171;           > 50 63 C9 43 AB 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002AB43C95390, 16 bytes long.
 Data: <(c&#201;C&#171;           > 28 63 C9 43 AB 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002AB43C90FF0, 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 0x000002AB43C961F0, 16 bytes long.
 Data: < c&#201;C&#171;           > 00 63 C9 43 AB 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002AB43C96300, 992 bytes long.
 Data: <&#240;a&#201;C&#171;   &#240; &#201;C&#171;   > F0 61 C9 43 AB 02 00 00 F0 0F C9 43 AB 02 00 00 
{95} normal block at 0x000002AB43C91350, 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 0x000002AB43C8D790, 16 bytes long.
 Data: <0N&#201;C&#171;           > 30 4E C9 43 AB 02 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x000002AB43C94E30, 40 bytes long.
 Data: < &#215;&#200;C&#171;   P &#201;C&#171;   > 90 D7 C8 43 AB 02 00 00 50 13 C9 43 AB 02 00 00 
{72} normal block at 0x000002AB43C8DA60, 16 bytes long.
 Data: < &#234; &#203;&#246;           > 80 EA 05 CB F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000002AB43C8D060, 16 bytes long.
 Data: <@&#233; &#203;&#246;           > 40 E9 05 CB F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002AB43C8D1A0, 16 bytes long.
 Data: <&#248;W &#203;&#246;           > F8 57 02 CB F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002AB43C8D010, 16 bytes long.
 Data: <&#216;W &#203;&#246;           > D8 57 02 CB F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002AB43C8D560, 16 bytes long.
 Data: <P  &#203;&#246;           > 50 04 02 CB F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002AB43C8DBA0, 16 bytes long.
 Data: <0  &#203;&#246;           > 30 04 02 CB F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002AB43C8D920, 16 bytes long.
 Data: <&#224;  &#203;&#246;           > E0 02 02 CB F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002AB43C8CFC0, 16 bytes long.
 Data: <   &#203;&#246;           > 10 04 02 CB F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002AB43C8DC40, 16 bytes long.
 Data: <p  &#203;&#246;           > 70 04 02 CB F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002AB43C8D240, 16 bytes long.
 Data: < &#192; &#203;&#246;           > 18 C0 00 CB F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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