Task 38637983

Name BACE_A16_A11_r0_5-QUICO_ATM_OpenFF23_NAGL_BACE-1-6-RND9404_0
Workunit 31585878
Created 29 Apr 2026, 23:20:13 UTC
Sent 29 Apr 2026, 23:20:19 UTC
Report deadline 4 May 2026, 23:20:19 UTC
Received 30 Apr 2026, 10:34:22 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651829
Run time 3 hours 23 min 4 sec
CPU time 3 hours 23 min 4 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 31,864.04 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 635.57 MB
Peak swap size 6.84 GB
Peak disk usage 3.02 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
00:14:27 (19944): wrapper (7.9.26016): starting
00:14:27 (19944): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A16_A11_0.pdb
QB_A16_A11_0.xml
QB_A16_A11.inpcrd
QB_A16_A11_input.yaml
QB_A16_A11.pdb
QB_A16_A11.prmtop
QB_A16_A11_sys.xml
run.bat
run.sh
00:14:29 (19944): Library/usr/bin/tar.exe exited; CPU time 0.000000
00:14:29 (19944): 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
03:33:02 (19944): C:/Windows/system32/cmd.exe exited; CPU time 12184.968750
03:33:02 (19944): 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: 171226541 bytes.
Dumping objects ->
{3835194} normal block at 0x0000024BE3652030, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835183} normal block at 0x0000024BE3651AF0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835172} normal block at 0x0000024BE3651850, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835161} normal block at 0x0000024BE3651A80, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835150} normal block at 0x0000024BE3651A10, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835119} normal block at 0x0000024BE3718170, 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) : {3835106} normal block at 0x0000024BE1A4D870, 8 bytes long.
 Data: <  &#233;&#225;K   > 00 00 E9 E1 4B 02 00 00 
{3833961} normal block at 0x0000024BE1A4D5A0, 8 bytes long.
 Data: < &#218;&#163;&#225;K   > 10 DA A3 E1 4B 02 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x0000024BE1A41F00, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000024BE1A3F8B0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x0000024BE1A568C0, 16 bytes long.
 Data: <Xl&#165;&#225;K           > 58 6C A5 E1 4B 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000024BE1A567D0, 16 bytes long.
 Data: <0l&#165;&#225;K           > 30 6C A5 E1 4B 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000024BE1A51140, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x0000024BE1A56780, 16 bytes long.
 Data: < l&#165;&#225;K           > 08 6C A5 E1 4B 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000024BE1A56140, 16 bytes long.
 Data: <&#224;k&#165;&#225;K           > E0 6B A5 E1 4B 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000024BE1A55FB0, 16 bytes long.
 Data: <&#184;k&#165;&#225;K           > B8 6B A5 E1 4B 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000024BE1A56410, 16 bytes long.
 Data: < k&#165;&#225;K           > 90 6B A5 E1 4B 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000024BE1A53E00, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x0000024BE1A56370, 16 bytes long.
 Data: <X &#164;&#225;K           > 58 04 A4 E1 4B 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000024BE1A51380, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x0000024BE1A55AB0, 16 bytes long.
 Data: <0 &#164;&#225;K           > 30 04 A4 E1 4B 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000024BE1A55C90, 16 bytes long.
 Data: <  &#164;&#225;K           > 08 04 A4 E1 4B 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000024BE1A56000, 16 bytes long.
 Data: <&#224; &#164;&#225;K           > E0 03 A4 E1 4B 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000024BE1A55DD0, 16 bytes long.
 Data: <&#184; &#164;&#225;K           > B8 03 A4 E1 4B 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000024BE1A56730, 16 bytes long.
 Data: <  &#164;&#225;K           > 90 03 A4 E1 4B 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000024BE1A566E0, 16 bytes long.
 Data: <h &#164;&#225;K           > 68 03 A4 E1 4B 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000024BE1A51AA0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x0000024BE1A55970, 16 bytes long.
 Data: <@ &#164;&#225;K           > 40 03 A4 E1 4B 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000024BE1A40340, 320 bytes long.
 Data: <pY&#165;&#225;K   &#160; &#165;&#225;K   > 70 59 A5 E1 4B 02 00 00 A0 1A A5 E1 4B 02 00 00 
{276} normal block at 0x0000024BE1A56320, 16 bytes long.
 Data: <pk&#165;&#225;K           > 70 6B A5 E1 4B 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000024BE1A56690, 16 bytes long.
 Data: <Hk&#165;&#225;K           > 48 6B A5 E1 4B 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000024BE1A510E0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x0000024BE1A55A60, 16 bytes long.
 Data: < k&#165;&#225;K           > 20 6B A5 E1 4B 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000024BE1A51B00, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x0000024BE1A562D0, 16 bytes long.
 Data: <hj&#165;&#225;K           > 68 6A A5 E1 4B 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000024BE1A55C40, 16 bytes long.
 Data: <@j&#165;&#225;K           > 40 6A A5 E1 4B 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000024BE1A565F0, 16 bytes long.
 Data: < j&#165;&#225;K           > 18 6A A5 E1 4B 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000024BE1A56640, 16 bytes long.
 Data: <&#240;i&#165;&#225;K           > F0 69 A5 E1 4B 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000024BE1A55D80, 16 bytes long.
 Data: <&#200;i&#165;&#225;K           > C8 69 A5 E1 4B 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000024BE1A55BF0, 16 bytes long.
 Data: <&#160;i&#165;&#225;K           > A0 69 A5 E1 4B 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000024BE1A56550, 16 bytes long.
 Data: < A&#165;&#225;K           > 10 41 A5 E1 4B 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000024BE1A54110, 40 bytes long.
 Data: <Pe&#165;&#225;K   p q&#227;K   > 50 65 A5 E1 4B 02 00 00 70 81 71 E3 4B 02 00 00 
{262} normal block at 0x0000024BE1A55D30, 16 bytes long.
 Data: < i&#165;&#225;K           > 80 69 A5 E1 4B 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000024BE1A56500, 16 bytes long.
 Data: <Xi&#165;&#225;K           > 58 69 A5 E1 4B 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000024BE1A51680, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x0000024BE1A564B0, 16 bytes long.
 Data: <0i&#165;&#225;K           > 30 69 A5 E1 4B 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000024BE1A56930, 992 bytes long.
 Data: <&#176;d&#165;&#225;K     &#165;&#225;K   > B0 64 A5 E1 4B 02 00 00 80 16 A5 E1 4B 02 00 00 
{94} normal block at 0x0000024BE1A51500, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x0000024BE1A4D230, 16 bytes long.
 Data: <p>&#165;&#225;K           > 70 3E A5 E1 4B 02 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x0000024BE1A53E70, 40 bytes long.
 Data: <0&#210;&#164;&#225;K     &#165;&#225;K   > 30 D2 A4 E1 4B 02 00 00 00 15 A5 E1 4B 02 00 00 
{71} normal block at 0x0000024BE1A4DAA0, 16 bytes long.
 Data: < &#234;&#171;s&#247;           > 80 EA AB 73 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000024BE1A4DC30, 16 bytes long.
 Data: <@&#233;&#171;s&#247;           > 40 E9 AB 73 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000024BE1A4DA00, 16 bytes long.
 Data: <&#248;W&#168;s&#247;           > F8 57 A8 73 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000024BE1A4E040, 16 bytes long.
 Data: <&#216;W&#168;s&#247;           > D8 57 A8 73 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000024BE1A4D190, 16 bytes long.
 Data: <P &#168;s&#247;           > 50 04 A8 73 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000024BE1A4D3C0, 16 bytes long.
 Data: <0 &#168;s&#247;           > 30 04 A8 73 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000024BE1A4DBE0, 16 bytes long.
 Data: <&#224; &#168;s&#247;           > E0 02 A8 73 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000024BE1A4DD20, 16 bytes long.
 Data: <  &#168;s&#247;           > 10 04 A8 73 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000024BE1A4D550, 16 bytes long.
 Data: <p &#168;s&#247;           > 70 04 A8 73 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000024BE1A4D320, 16 bytes long.
 Data: < &#192;&#166;s&#247;           > 18 C0 A6 73 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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