Task 38642674

Name BACE_A16_A31_r0_4-QUICO_ATM_OpenFF23_NAGL_BACE-4-6-RND3441_1
Workunit 31589326
Created 6 May 2026, 18:10:28 UTC
Sent 6 May 2026, 18:10:30 UTC
Report deadline 11 May 2026, 18:10:30 UTC
Received 7 May 2026, 5:03:21 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 632103
Run time 4 hours 34 min 43 sec
CPU time 4 hours 34 min 43 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 22,331.28 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 642.23 MB
Peak swap size 9.78 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
20:11:34 (12388): wrapper (7.9.26016): starting
20:11:34 (12388): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A16_A31_0.pdb
QB_A16_A31_0.xml
QB_A16_A31.inpcrd
QB_A16_A31_input.yaml
QB_A16_A31.pdb
QB_A16_A31.prmtop
QB_A16_A31_sys.xml
run.bat
run.sh
20:11:35 (12388): Library/usr/bin/tar.exe exited; CPU time 0.000000
20:11:35 (12388): 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\12\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\12\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
00:40:09 (12388): C:/Windows/system32/cmd.exe exited; CPU time 16483.343750
00:40:09 (12388): 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: 204568187 bytes.
Dumping objects ->
{3835340} normal block at 0x000001C58D740BC0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835329} normal block at 0x000001C58D740B50, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835318} normal block at 0x000001C58D741330, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835307} normal block at 0x000001C58D741250, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835296} normal block at 0x000001C58D740F40, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835265} normal block at 0x000001C58D7EDF30, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835254} normal block at 0x000001C58BC52F20, 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) : {3835251} normal block at 0x000001C58BC46F10, 8 bytes long.
 Data: <  M &#197;   > 00 00 4D 8D C5 01 00 00 
{3834606} normal block at 0x000001C58BC52FF0, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833979} normal block at 0x000001C58BC46E70, 8 bytes long.
 Data: <p&#243;{ &#197;   > 70 F3 7B 8D C5 01 00 00 
..\zip\boinc_zip.cpp(122) : {321} normal block at 0x000001C58BC537A0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{306} normal block at 0x000001C58BC3B1C0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{305} normal block at 0x000001C58BC54F60, 16 bytes long.
 Data: <&#200;Z&#197;&#139;&#197;           > C8 5A C5 8B C5 01 00 00 00 00 00 00 00 00 00 00 
{304} normal block at 0x000001C58BC54A10, 16 bytes long.
 Data: <&#160;Z&#197;&#139;&#197;           > A0 5A C5 8B C5 01 00 00 00 00 00 00 00 00 00 00 
{303} normal block at 0x000001C58BC4D500, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{302} normal block at 0x000001C58BC549C0, 16 bytes long.
 Data: <xZ&#197;&#139;&#197;           > 78 5A C5 8B C5 01 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x000001C58BC550A0, 16 bytes long.
 Data: <PZ&#197;&#139;&#197;           > 50 5A C5 8B C5 01 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000001C58BC54D80, 16 bytes long.
 Data: <(Z&#197;&#139;&#197;           > 28 5A C5 8B C5 01 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000001C58BC54970, 16 bytes long.
 Data: < Z&#197;&#139;&#197;           > 00 5A C5 8B C5 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001C58BC4B4D0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{297} normal block at 0x000001C58BC555A0, 16 bytes long.
 Data: <(&#190;&#195;&#139;&#197;           > 28 BE C3 8B C5 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001C58BC4CFC0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{295} normal block at 0x000001C58BC55000, 16 bytes long.
 Data: < &#190;&#195;&#139;&#197;           > 00 BE C3 8B C5 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001C58BC54B50, 16 bytes long.
 Data: <&#216;&#189;&#195;&#139;&#197;           > D8 BD C3 8B C5 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001C58BC54AB0, 16 bytes long.
 Data: <&#176;&#189;&#195;&#139;&#197;           > B0 BD C3 8B C5 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001C58BC55140, 16 bytes long.
 Data: < &#189;&#195;&#139;&#197;           > 88 BD C3 8B C5 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001C58BC55460, 16 bytes long.
 Data: <`&#189;&#195;&#139;&#197;           > 60 BD C3 8B C5 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001C58BC54B00, 16 bytes long.
 Data: <8&#189;&#195;&#139;&#197;           > 38 BD C3 8B C5 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001C58BC4D7A0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{287} normal block at 0x000001C58BC54CE0, 16 bytes long.
 Data: < &#189;&#195;&#139;&#197;           > 10 BD C3 8B C5 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001C58BC3BD10, 320 bytes long.
 Data: <&#224;L&#197;&#139;&#197;   &#160;&#215;&#196;&#139;&#197;   > E0 4C C5 8B C5 01 00 00 A0 D7 C4 8B C5 01 00 00 
{285} normal block at 0x000001C58BC551E0, 16 bytes long.
 Data: <&#224;Y&#197;&#139;&#197;           > E0 59 C5 8B C5 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001C58BC55050, 16 bytes long.
 Data: <&#184;Y&#197;&#139;&#197;           > B8 59 C5 8B C5 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001C58BC4DA40, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{282} normal block at 0x000001C58BC54920, 16 bytes long.
 Data: < Y&#197;&#139;&#197;           > 90 59 C5 8B C5 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001C58BC4D380, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{280} normal block at 0x000001C58BC54F10, 16 bytes long.
 Data: <&#216;X&#197;&#139;&#197;           > D8 58 C5 8B C5 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001C58BC54830, 16 bytes long.
 Data: <&#176;X&#197;&#139;&#197;           > B0 58 C5 8B C5 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001C58BC55500, 16 bytes long.
 Data: < X&#197;&#139;&#197;           > 88 58 C5 8B C5 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001C58BC547E0, 16 bytes long.
 Data: <`X&#197;&#139;&#197;           > 60 58 C5 8B C5 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001C58BC548D0, 16 bytes long.
 Data: <8X&#197;&#139;&#197;           > 38 58 C5 8B C5 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001C58BC55410, 16 bytes long.
 Data: < X&#197;&#139;&#197;           > 10 58 C5 8B C5 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001C58BC55550, 16 bytes long.
 Data: < &#182;&#196;&#139;&#197;           > 90 B6 C4 8B C5 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001C58BC4B690, 40 bytes long.
 Data: <PU&#197;&#139;&#197;   0&#223;~ &#197;   > 50 55 C5 8B C5 01 00 00 30 DF 7E 8D C5 01 00 00 
{271} normal block at 0x000001C58BC54C90, 16 bytes long.
 Data: <&#240;W&#197;&#139;&#197;           > F0 57 C5 8B C5 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001C58BC55730, 16 bytes long.
 Data: <&#200;W&#197;&#139;&#197;           > C8 57 C5 8B C5 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001C58BC4D2C0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{268} normal block at 0x000001C58BC54A60, 16 bytes long.
 Data: <&#160;W&#197;&#139;&#197;           > A0 57 C5 8B C5 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001C58BC557A0, 992 bytes long.
 Data: <`J&#197;&#139;&#197;   &#192;&#210;&#196;&#139;&#197;   > 60 4A C5 8B C5 01 00 00 C0 D2 C4 8B C5 01 00 00 
{103} normal block at 0x000001C58BC4DB00, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{102} normal block at 0x000001C58BC468D0, 16 bytes long.
 Data: < &#186;&#196;&#139;&#197;           > 80 BA C4 8B C5 01 00 00 00 00 00 00 00 00 00 00 
{101} normal block at 0x000001C58BC4BA80, 40 bytes long.
 Data: <&#208;h&#196;&#139;&#197;    &#219;&#196;&#139;&#197;   > D0 68 C4 8B C5 01 00 00 00 DB C4 8B C5 01 00 00 
{80} normal block at 0x000001C58BC46CE0, 16 bytes long.
 Data: < &#234;&#181; &#247;           > 80 EA B5 90 F7 7F 00 00 00 00 00 00 00 00 00 00 
{79} normal block at 0x000001C58BC46C40, 16 bytes long.
 Data: <@&#233;&#181; &#247;           > 40 E9 B5 90 F7 7F 00 00 00 00 00 00 00 00 00 00 
{78} normal block at 0x000001C58BC46BF0, 16 bytes long.
 Data: <&#248;W&#178; &#247;           > F8 57 B2 90 F7 7F 00 00 00 00 00 00 00 00 00 00 
{77} normal block at 0x000001C58BC471E0, 16 bytes long.
 Data: <&#216;W&#178; &#247;           > D8 57 B2 90 F7 7F 00 00 00 00 00 00 00 00 00 00 
{76} normal block at 0x000001C58BC47140, 16 bytes long.
 Data: <P &#178; &#247;           > 50 04 B2 90 F7 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x000001C58BC475F0, 16 bytes long.
 Data: <0 &#178; &#247;           > 30 04 B2 90 F7 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x000001C58BC47500, 16 bytes long.
 Data: <&#224; &#178; &#247;           > E0 02 B2 90 F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000001C58BC47320, 16 bytes long.
 Data: <  &#178; &#247;           > 10 04 B2 90 F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001C58BC474B0, 16 bytes long.
 Data: <p &#178; &#247;           > 70 04 B2 90 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001C58BC46B00, 16 bytes long.
 Data: < &#192;&#176; &#247;           > 18 C0 B0 90 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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