Task 38638144

Name BACE_A18_A26_r0_2-QUICO_ATM_OpenFF23_NAGL_BACE-4-6-RND3789_0
Workunit 31585995
Created 30 Apr 2026, 1:37:42 UTC
Sent 30 Apr 2026, 1:37:46 UTC
Report deadline 5 May 2026, 1:37:46 UTC
Received 30 Apr 2026, 17:56:30 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651994
Run time 4 hours 14 min 17 sec
CPU time 4 hours 14 min 17 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 50,489.32 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 675.16 MB
Peak swap size 12.94 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
14:54:01 (26448): wrapper (7.9.26016): starting
14:54:01 (26448): 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
14:54:02 (26448): Library/usr/bin/tar.exe exited; CPU time 0.046875
14:54:02 (26448): 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:\Boinc\004\slots\2\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:\Boinc\004\slots\2\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
19:53:23 (26448): C:/Windows/system32/cmd.exe exited; CPU time 15257.218750
19:53:23 (26448): called boinc_finish(0)
0 bytes in 0 Free Blocks.
456 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: 525125863 bytes.
Dumping objects ->
{3835556} normal block at 0x0000020DF9464880, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835545} normal block at 0x0000020DFB2F1B80, 32 bytes long.
 Data: <HOME=c:\boinc\00> 48 4F 4D 45 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835534} normal block at 0x0000020DFB2F08C0, 32 bytes long.
 Data: <TMP=c:\boinc\004> 54 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 34 
{3835523} normal block at 0x0000020DFB2F0860, 32 bytes long.
 Data: <TEMP=c:\boinc\00> 54 45 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835512} normal block at 0x0000020DFB2F0440, 32 bytes long.
 Data: <TMPDIR=c:\boinc\> 54 4D 50 44 49 52 3D 63 3A 5C 62 6F 69 6E 63 5C 
{3835481} normal block at 0x0000020DF94646C0, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835470} normal block at 0x0000020DF94BD810, 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) : {3835467} normal block at 0x0000020DF945D960, 8 bytes long.
 Data: <   &#249;    > 00 00 8F F9 0D 02 00 00 
{3834691} normal block at 0x0000020DF94BCFF0, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833963} normal block at 0x0000020DF945CE70, 8 bytes long.
 Data: < &#215;D&#249;    > 10 D7 44 F9 0D 02 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x0000020DF94517B0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000020DF944F070, 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 0x0000020DF9465510, 16 bytes long.
 Data: <&#168;bF&#249;            > A8 62 46 F9 0D 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000020DF9464FC0, 16 bytes long.
 Data: < bF&#249;            > 80 62 46 F9 0D 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000020DF9460490, 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 0x0000020DF9465470, 16 bytes long.
 Data: <XbF&#249;            > 58 62 46 F9 0D 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000020DF9465330, 16 bytes long.
 Data: <0bF&#249;            > 30 62 46 F9 0D 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000020DF9465F10, 16 bytes long.
 Data: < bF&#249;            > 08 62 46 F9 0D 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000020DF9465790, 16 bytes long.
 Data: <&#224;aF&#249;            > E0 61 46 F9 0D 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000020DF9464570, 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 0x0000020DF9465740, 16 bytes long.
 Data: <&#248; E&#249;            > F8 13 45 F9 0D 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000020DF9461150, 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 0x0000020DF9465BA0, 16 bytes long.
 Data: <&#208; E&#249;            > D0 13 45 F9 0D 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000020DF94656F0, 16 bytes long.
 Data: <&#168; E&#249;            > A8 13 45 F9 0D 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000020DF9465150, 16 bytes long.
 Data: <  E&#249;            > 80 13 45 F9 0D 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000020DF94652E0, 16 bytes long.
 Data: <X E&#249;            > 58 13 45 F9 0D 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000020DF94658D0, 16 bytes long.
 Data: <0 E&#249;            > 30 13 45 F9 0D 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000020DF9465A10, 16 bytes long.
 Data: <  E&#249;            > 08 13 45 F9 0D 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000020DF9460AF0, 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 0x0000020DF9465880, 16 bytes long.
 Data: <&#224; E&#249;            > E0 12 45 F9 0D 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000020DF94512E0, 320 bytes long.
 Data: < XF&#249;    &#240; F&#249;    > 80 58 46 F9 0D 02 00 00 F0 0A 46 F9 0D 02 00 00 
{277} normal block at 0x0000020DF9465830, 16 bytes long.
 Data: <&#192;aF&#249;            > C0 61 46 F9 0D 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000020DF94651F0, 16 bytes long.
 Data: < aF&#249;            > 98 61 46 F9 0D 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000020DF9461030, 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 0x0000020DF94651A0, 16 bytes long.
 Data: <paF&#249;            > 70 61 46 F9 0D 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000020DF94609D0, 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 0x0000020DF9465380, 16 bytes long.
 Data: <&#184;`F&#249;            > B8 60 46 F9 0D 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000020DF94656A0, 16 bytes long.
 Data: < `F&#249;            > 90 60 46 F9 0D 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000020DF9465C40, 16 bytes long.
 Data: <h`F&#249;            > 68 60 46 F9 0D 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000020DF9465E70, 16 bytes long.
 Data: <@`F&#249;            > 40 60 46 F9 0D 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000020DF9465290, 16 bytes long.
 Data: < `F&#249;            > 18 60 46 F9 0D 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000020DF9465B00, 16 bytes long.
 Data: <&#240;_F&#249;            > F0 5F 46 F9 0D 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000020DF9465600, 16 bytes long.
 Data: <&#176;JF&#249;            > B0 4A 46 F9 0D 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000020DF9464AB0, 40 bytes long.
 Data: < VF&#249;    &#192;FF&#249;    > 00 56 46 F9 0D 02 00 00 C0 46 46 F9 0D 02 00 00 
{263} normal block at 0x0000020DF9465AB0, 16 bytes long.
 Data: <&#208;_F&#249;            > D0 5F 46 F9 0D 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000020DF9465010, 16 bytes long.
 Data: <&#168;_F&#249;            > A8 5F 46 F9 0D 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000020DF9460970, 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 0x0000020DF94654C0, 16 bytes long.
 Data: < _F&#249;            > 80 5F 46 F9 0D 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000020DF9465F80, 992 bytes long.
 Data: <&#192;TF&#249;    p	F&#249;    > C0 54 46 F9 0D 02 00 00 70 09 46 F9 0D 02 00 00 
{95} normal block at 0x0000020DF94611B0, 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 0x0000020DF945D5A0, 16 bytes long.
 Data: <&#208;&#252;D&#249;            > D0 FC 44 F9 0D 02 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x0000020DF944FCD0, 40 bytes long.
 Data: <&#160;&#213;E&#249;    &#176; F&#249;    > A0 D5 45 F9 0D 02 00 00 B0 11 46 F9 0D 02 00 00 
{72} normal block at 0x0000020DF945D910, 16 bytes long.
 Data: < &#234;&#215;&#183;&#246;           > 80 EA D7 B7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000020DF945D460, 16 bytes long.
 Data: <@&#233;&#215;&#183;&#246;           > 40 E9 D7 B7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000020DF945D230, 16 bytes long.
 Data: <&#248;W&#212;&#183;&#246;           > F8 57 D4 B7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000020DF945D1E0, 16 bytes long.
 Data: <&#216;W&#212;&#183;&#246;           > D8 57 D4 B7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000020DF945D0A0, 16 bytes long.
 Data: <P &#212;&#183;&#246;           > 50 04 D4 B7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000020DF945CC40, 16 bytes long.
 Data: <0 &#212;&#183;&#246;           > 30 04 D4 B7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000020DF945D730, 16 bytes long.
 Data: <&#224; &#212;&#183;&#246;           > E0 02 D4 B7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000020DF945D9B0, 16 bytes long.
 Data: <  &#212;&#183;&#246;           > 10 04 D4 B7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000020DF945D2D0, 16 bytes long.
 Data: <p &#212;&#183;&#246;           > 70 04 D4 B7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000020DF945CBF0, 16 bytes long.
 Data: < &#192;&#210;&#183;&#246;           > 18 C0 D2 B7 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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