Task 38644691

Name BACE_A33_A22_r0_3-QUICO_ATM_OpenFF23_NAGL_BACE-5-6-RND4979_0
Workunit 31590085
Created 9 May 2026, 7:17:53 UTC
Sent 9 May 2026, 7:17:56 UTC
Report deadline 14 May 2026, 7:17:56 UTC
Received 9 May 2026, 13:50:27 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 648094
Run time 3 hours 3 min 28 sec
CPU time 3 hours 3 min 24 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,155.10 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 623.75 MB
Peak swap size 12.86 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
05:31:11 (10336): wrapper (7.9.26016): starting
05:31:11 (10336): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A33_A22_0.pdb
QB_A33_A22_0.xml
QB_A33_A22.inpcrd
QB_A33_A22_input.yaml
QB_A33_A22.pdb
QB_A33_A22.prmtop
QB_A33_A22_sys.xml
run.bat
run.sh
05:31:12 (10336): Library/usr/bin/tar.exe exited; CPU time 0.000000
05:31:12 (10336): 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
08:34:05 (10336): C:/Windows/system32/cmd.exe exited; CPU time 11004.640625
08:34:05 (10336): called boinc_finish(0)
0 bytes in 0 Free Blocks.
726 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: 129429015 bytes.
Dumping objects ->
{3835567} normal block at 0x000001CDD0632E60, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835556} normal block at 0x000001CDD0632D10, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835545} normal block at 0x000001CDD06331E0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835534} normal block at 0x000001CDD0633100, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835523} normal block at 0x000001CDD0632C30, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835492} normal block at 0x000001CDD2342580, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835481} normal block at 0x000001CDD23A3860, 235 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) : {3835478} normal block at 0x000001CDD062D130, 8 bytes long.
 Data: <  &#165;&#208;&#205;   > 00 00 A5 D0 CD 01 00 00 
{3834701} normal block at 0x000001CDD0633440, 235 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833953} normal block at 0x000001CDD062DCC0, 8 bytes long.
 Data: <&#224;3:&#210;&#205;   > E0 33 3A D2 CD 01 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x000001CDD0620F60, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001CDD06224C0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{292} normal block at 0x000001CDD0633990, 16 bytes long.
 Data: <8Oc&#208;&#205;           > 38 4F 63 D0 CD 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001CDD06338A0, 16 bytes long.
 Data: < Oc&#208;&#205;           > 10 4F 63 D0 CD 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001CDD0630820, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{289} normal block at 0x000001CDD06340C0, 16 bytes long.
 Data: <&#232;Nc&#208;&#205;           > E8 4E 63 D0 CD 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001CDD0634250, 16 bytes long.
 Data: <&#192;Nc&#208;&#205;           > C0 4E 63 D0 CD 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001CDD0633E90, 16 bytes long.
 Data: < Nc&#208;&#205;           > 98 4E 63 D0 CD 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001CDD0633CB0, 16 bytes long.
 Data: <pNc&#208;&#205;           > 70 4E 63 D0 CD 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001CDD061DA50, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{284} normal block at 0x000001CDD06347A0, 16 bytes long.
 Data: <H&#252;a&#208;&#205;           > 48 FC 61 D0 CD 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001CDD0630520, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{282} normal block at 0x000001CDD0633E40, 16 bytes long.
 Data: < &#252;a&#208;&#205;           > 20 FC 61 D0 CD 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001CDD06342A0, 16 bytes long.
 Data: <&#248;&#251;a&#208;&#205;           > F8 FB 61 D0 CD 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001CDD0634700, 16 bytes long.
 Data: <&#208;&#251;a&#208;&#205;           > D0 FB 61 D0 CD 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001CDD0633DF0, 16 bytes long.
 Data: <&#168;&#251;a&#208;&#205;           > A8 FB 61 D0 CD 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001CDD0633F80, 16 bytes long.
 Data: < &#251;a&#208;&#205;           > 80 FB 61 D0 CD 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001CDD0633BC0, 16 bytes long.
 Data: <X&#251;a&#208;&#205;           > 58 FB 61 D0 CD 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001CDD06311E0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{274} normal block at 0x000001CDD0633DA0, 16 bytes long.
 Data: <0&#251;a&#208;&#205;           > 30 FB 61 D0 CD 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001CDD061FB30, 320 bytes long.
 Data: <&#160;=c&#208;&#205;   &#224; c&#208;&#205;   > A0 3D 63 D0 CD 01 00 00 E0 11 63 D0 CD 01 00 00 
{272} normal block at 0x000001CDD06346B0, 16 bytes long.
 Data: <PNc&#208;&#205;           > 50 4E 63 D0 CD 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001CDD0633940, 16 bytes long.
 Data: <(Nc&#208;&#205;           > 28 4E 63 D0 CD 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001CDD0630BE0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{269} normal block at 0x000001CDD06342F0, 16 bytes long.
 Data: < Nc&#208;&#205;           > 00 4E 63 D0 CD 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001CDD0630E80, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{267} normal block at 0x000001CDD0633850, 16 bytes long.
 Data: <HMc&#208;&#205;           > 48 4D 63 D0 CD 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001CDD0633B20, 16 bytes long.
 Data: < Mc&#208;&#205;           > 20 4D 63 D0 CD 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001CDD0634200, 16 bytes long.
 Data: <&#248;Lc&#208;&#205;           > F8 4C 63 D0 CD 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001CDD06338F0, 16 bytes long.
 Data: <&#208;Lc&#208;&#205;           > D0 4C 63 D0 CD 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001CDD0633B70, 16 bytes long.
 Data: <&#168;Lc&#208;&#205;           > A8 4C 63 D0 CD 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001CDD06343E0, 16 bytes long.
 Data: < Lc&#208;&#205;           > 80 4C 63 D0 CD 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001CDD0634660, 16 bytes long.
 Data: < &#196;a&#208;&#205;           > 20 C4 61 D0 CD 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001CDD061C420, 40 bytes long.
 Data: <`Fc&#208;&#205;    %4&#210;&#205;   > 60 46 63 D0 CD 01 00 00 80 25 34 D2 CD 01 00 00 
{258} normal block at 0x000001CDD0633FD0, 16 bytes long.
 Data: <`Lc&#208;&#205;           > 60 4C 63 D0 CD 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001CDD0634390, 16 bytes long.
 Data: <8Lc&#208;&#205;           > 38 4C 63 D0 CD 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001CDD0630400, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{255} normal block at 0x000001CDD0634750, 16 bytes long.
 Data: < Lc&#208;&#205;           > 10 4C 63 D0 CD 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001CDD0634C10, 992 bytes long.
 Data: <PGc&#208;&#205;     c&#208;&#205;   > 50 47 63 D0 CD 01 00 00 00 04 63 D0 CD 01 00 00 
{90} normal block at 0x000001CDD0630340, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{89} normal block at 0x000001CDD062D7C0, 16 bytes long.
 Data: <&#160;&#174;a&#208;&#205;           > A0 AE 61 D0 CD 01 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x000001CDD061AEA0, 40 bytes long.
 Data: <&#192;&#215;b&#208;&#205;   @ c&#208;&#205;   > C0 D7 62 D0 CD 01 00 00 40 03 63 D0 CD 01 00 00 
{67} normal block at 0x000001CDD062D1D0, 16 bytes long.
 Data: < &#234;+&#197;&#246;           > 80 EA 2B C5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001CDD062DC20, 16 bytes long.
 Data: <@&#233;+&#197;&#246;           > 40 E9 2B C5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001CDD062D680, 16 bytes long.
 Data: <&#248;W(&#197;&#246;           > F8 57 28 C5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001CDD062D400, 16 bytes long.
 Data: <&#216;W(&#197;&#246;           > D8 57 28 C5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001CDD062D770, 16 bytes long.
 Data: <P (&#197;&#246;           > 50 04 28 C5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001CDD062D360, 16 bytes long.
 Data: <0 (&#197;&#246;           > 30 04 28 C5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001CDD062CFA0, 16 bytes long.
 Data: <&#224; (&#197;&#246;           > E0 02 28 C5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001CDD062D8B0, 16 bytes long.
 Data: <  (&#197;&#246;           > 10 04 28 C5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001CDD062CE60, 16 bytes long.
 Data: <p (&#197;&#246;           > 70 04 28 C5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001CDD062D310, 16 bytes long.
 Data: < &#192;&&#197;&#246;           > 18 C0 26 C5 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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