Task 38638496

Name BACE_A18_A26_r0_3-QUICO_ATM_OpenFF23_NAGL_BACE-2-6-RND9064_0
Workunit 31586281
Created 30 Apr 2026, 6:46:58 UTC
Sent 30 Apr 2026, 6:47:15 UTC
Report deadline 5 May 2026, 6:47:15 UTC
Received 30 Apr 2026, 12:06:26 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 613742
Run time 3 hours 30 min 19 sec
CPU time 3 hours 28 min 55 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 33,171.51 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 635.72 MB
Peak swap size 5.36 GB
Peak disk usage 3.04 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
11:35:50 (10852): wrapper (7.9.26016): starting
11:35:50 (10852): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A18_A26_0.pdb
QB_A18_A26_0.xml
QB_A18_A26.inpcrd
QB_A18_A26_input.yaml
QB_A18_A26.pdb
QB_A18_A26.prmtop
QB_A18_A26_sys.xml
run.bat
run.sh
11:35:51 (10852): Library/usr/bin/tar.exe exited; CPU time 0.000000
11:35:51 (10852): 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
15:05:27 (10852): C:/Windows/system32/cmd.exe exited; CPU time 12535.843750
15:05:27 (10852): called boinc_finish(0)
0 bytes in 0 Free Blocks.
536 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: 166006011 bytes.
Dumping objects ->
{3835233} normal block at 0x000002B69A0312C0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835222} normal block at 0x000002B69A0316B0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835211} normal block at 0x000002B69A031020, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835200} normal block at 0x000002B69A030D10, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835189} normal block at 0x000002B69A030C30, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835158} normal block at 0x000002B69A12CBC0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835147} normal block at 0x000002B6985654D0, 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) : {3835144} normal block at 0x000002B69851B0A0, 8 bytes long.
 Data: <  J &#182;   > 00 00 4A 98 B6 02 00 00 
{3834542} normal block at 0x000002B6985673B0, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833957} normal block at 0x000002B69851AF10, 8 bytes long.
 Data: <@LP &#182;   > 40 4C 50 98 B6 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000002B698504520, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002B698506350, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x000002B69851BBE0, 16 bytes long.
 Data: <&#200;&#191;Q &#182;           > C8 BF 51 98 B6 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002B69851B000, 16 bytes long.
 Data: <&#160;&#191;Q &#182;           > A0 BF 51 98 B6 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002B698517720, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x000002B69851BB90, 16 bytes long.
 Data: <x&#191;Q &#182;           > 78 BF 51 98 B6 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002B69851B370, 16 bytes long.
 Data: <P&#191;Q &#182;           > 50 BF 51 98 B6 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002B69851BC30, 16 bytes long.
 Data: <(&#191;Q &#182;           > 28 BF 51 98 B6 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002B69851BB40, 16 bytes long.
 Data: < &#191;Q &#182;           > 00 BF 51 98 B6 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002B698516A70, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x000002B69851B2D0, 16 bytes long.
 Data: <&#200;AP &#182;           > C8 41 50 98 B6 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002B698517120, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x000002B69851AD80, 16 bytes long.
 Data: <&#160;AP &#182;           > A0 41 50 98 B6 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002B69851AF60, 16 bytes long.
 Data: <xAP &#182;           > 78 41 50 98 B6 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002B69851BAF0, 16 bytes long.
 Data: <PAP &#182;           > 50 41 50 98 B6 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002B69851BA50, 16 bytes long.
 Data: <(AP &#182;           > 28 41 50 98 B6 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002B69851B280, 16 bytes long.
 Data: < AP &#182;           > 00 41 50 98 B6 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002B69851B730, 16 bytes long.
 Data: <&#216;@P &#182;           > D8 40 50 98 B6 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002B698517C60, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x000002B69851B3C0, 16 bytes long.
 Data: <&#176;@P &#182;           > B0 40 50 98 B6 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002B6985040B0, 320 bytes long.
 Data: <&#192;&#179;Q &#182;   `|Q &#182;   > C0 B3 51 98 B6 02 00 00 60 7C 51 98 B6 02 00 00 
{274} normal block at 0x000002B69851AD30, 16 bytes long.
 Data: <&#224;&#190;Q &#182;           > E0 BE 51 98 B6 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002B69851B0F0, 16 bytes long.
 Data: <&#184;&#190;Q &#182;           > B8 BE 51 98 B6 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002B698516EE0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x000002B69851B7D0, 16 bytes long.
 Data: < &#190;Q &#182;           > 90 BE 51 98 B6 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002B698517360, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x000002B69851AFB0, 16 bytes long.
 Data: <&#216;&#189;Q &#182;           > D8 BD 51 98 B6 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002B69851BAA0, 16 bytes long.
 Data: <&#176;&#189;Q &#182;           > B0 BD 51 98 B6 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002B69851B690, 16 bytes long.
 Data: < &#189;Q &#182;           > 88 BD 51 98 B6 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002B69851B9B0, 16 bytes long.
 Data: <`&#189;Q &#182;           > 60 BD 51 98 B6 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002B69851ADD0, 16 bytes long.
 Data: <8&#189;Q &#182;           > 38 BD 51 98 B6 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002B69851B230, 16 bytes long.
 Data: < &#189;Q &#182;           > 10 BD 51 98 B6 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002B69851B050, 16 bytes long.
 Data: <&#240;fQ &#182;           > F0 66 51 98 B6 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002B6985166F0, 40 bytes long.
 Data: <P&#176;Q &#182;   &#192;&#203; &#154;&#182;   > 50 B0 51 98 B6 02 00 00 C0 CB 12 9A B6 02 00 00 
{260} normal block at 0x000002B69851B640, 16 bytes long.
 Data: <&#240;&#188;Q &#182;           > F0 BC 51 98 B6 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002B69851B8C0, 16 bytes long.
 Data: <&#200;&#188;Q &#182;           > C8 BC 51 98 B6 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002B698517AE0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x000002B69851B1E0, 16 bytes long.
 Data: <&#160;&#188;Q &#182;           > A0 BC 51 98 B6 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000002B69851BCA0, 992 bytes long.
 Data: <&#224;&#177;Q &#182;   &#224;zQ &#182;   > E0 B1 51 98 B6 02 00 00 E0 7A 51 98 B6 02 00 00 
{92} normal block at 0x000002B698517300, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x000002B69850F480, 16 bytes long.
 Data: < fQ &#182;           > 80 66 51 98 B6 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000002B698516680, 40 bytes long.
 Data: < &#244;P &#182;    sQ &#182;   > 80 F4 50 98 B6 02 00 00 00 73 51 98 B6 02 00 00 
{69} normal block at 0x000002B69850F520, 16 bytes long.
 Data: < &#234; &#193;&#247;           > 80 EA 17 C1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002B69850F430, 16 bytes long.
 Data: <@&#233; &#193;&#247;           > 40 E9 17 C1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002B69850FB10, 16 bytes long.
 Data: <&#248;W &#193;&#247;           > F8 57 14 C1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002B69850F700, 16 bytes long.
 Data: <&#216;W &#193;&#247;           > D8 57 14 C1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002B69850F390, 16 bytes long.
 Data: <P  &#193;&#247;           > 50 04 14 C1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002B69850F2A0, 16 bytes long.
 Data: <0  &#193;&#247;           > 30 04 14 C1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002B69850F7A0, 16 bytes long.
 Data: <&#224;  &#193;&#247;           > E0 02 14 C1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002B69850FC50, 16 bytes long.
 Data: <   &#193;&#247;           > 10 04 14 C1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002B69850FE30, 16 bytes long.
 Data: <p  &#193;&#247;           > 70 04 14 C1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002B69850F8E0, 16 bytes long.
 Data: < &#192; &#193;&#247;           > 18 C0 12 C1 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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