Task 38637836

Name BACE_A05_A06_r0_2-QUICO_ATM_OpenFF23_NAGL_BACE-2-6-RND1381_0
Workunit 31585760
Created 29 Apr 2026, 21:20:49 UTC
Sent 29 Apr 2026, 21:21:25 UTC
Report deadline 4 May 2026, 21:21:25 UTC
Received 30 Apr 2026, 19:30:47 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 650215
Run time 3 hours 19 min 24 sec
CPU time 3 hours 19 min 24 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 23,986.69 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 688.73 MB
Peak swap size 9.82 GB
Peak disk usage 3.04 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
18:14:30 (25628): wrapper (7.9.26016): starting
18:14:30 (25628): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A05_A06_0.pdb
QB_A05_A06_0.xml
QB_A05_A06.inpcrd
QB_A05_A06_input.yaml
QB_A05_A06.pdb
QB_A05_A06.prmtop
QB_A05_A06_sys.xml
run.bat
run.sh
18:14:31 (25628): Library/usr/bin/tar.exe exited; CPU time 0.000000
18:14:31 (25628): 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\1\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\1\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
21:30:32 (25628): C:/Windows/system32/cmd.exe exited; CPU time 11964.171875
21:30:32 (25628): 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: 179169155 bytes.
Dumping objects ->
{3835531} normal block at 0x0000023D07B97AA0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835520} normal block at 0x0000023D07B983D0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835509} normal block at 0x0000023D07B97DB0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835498} normal block at 0x0000023D07B97D40, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835487} normal block at 0x0000023D05CF48B0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835456} normal block at 0x0000023D07B490C0, 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) : {3835443} normal block at 0x0000023D05CED7D0, 8 bytes long.
 Data: <  8 =   > 00 00 38 06 3D 02 00 00 
{3833967} normal block at 0x0000023D05CEDAA0, 8 bytes long.
 Data: <`R&#186; =   > 60 52 BA 07 3D 02 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x0000023D05CE1800, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x0000023D05CDEAE0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{299} normal block at 0x0000023D05CF5C50, 16 bytes long.
 Data: <&#200;f&#207; =           > C8 66 CF 05 3D 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000023D05CF6330, 16 bytes long.
 Data: <&#160;f&#207; =           > A0 66 CF 05 3D 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000023D05CF09D0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{296} normal block at 0x0000023D05CF5CA0, 16 bytes long.
 Data: <xf&#207; =           > 78 66 CF 05 3D 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000023D05CF5B60, 16 bytes long.
 Data: <Pf&#207; =           > 50 66 CF 05 3D 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000023D05CF6010, 16 bytes long.
 Data: <(f&#207; =           > 28 66 CF 05 3D 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000023D05CF5ED0, 16 bytes long.
 Data: < f&#207; =           > 00 66 CF 05 3D 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000023D05CF4BC0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{291} normal block at 0x0000023D05CF6240, 16 bytes long.
 Data: <  &#206; =           > 88 15 CE 05 3D 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000023D05CF0F70, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{289} normal block at 0x0000023D05CF5A20, 16 bytes long.
 Data: <` &#206; =           > 60 15 CE 05 3D 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000023D05CF59D0, 16 bytes long.
 Data: <8 &#206; =           > 38 15 CE 05 3D 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000023D05CF5FC0, 16 bytes long.
 Data: <  &#206; =           > 10 15 CE 05 3D 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000023D05CF5980, 16 bytes long.
 Data: <&#232; &#206; =           > E8 14 CE 05 3D 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000023D05CF5D40, 16 bytes long.
 Data: <&#192; &#206; =           > C0 14 CE 05 3D 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000023D05CF5DE0, 16 bytes long.
 Data: <  &#206; =           > 98 14 CE 05 3D 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000023D05CF0C70, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{281} normal block at 0x0000023D05CF5B10, 16 bytes long.
 Data: <p &#206; =           > 70 14 CE 05 3D 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000023D05CE1470, 320 bytes long.
 Data: < [&#207; =   p &#207; =   > 10 5B CF 05 3D 02 00 00 70 0C CF 05 3D 02 00 00 
{279} normal block at 0x0000023D05CF58E0, 16 bytes long.
 Data: <&#224;e&#207; =           > E0 65 CF 05 3D 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000023D05CF5890, 16 bytes long.
 Data: <&#184;e&#207; =           > B8 65 CF 05 3D 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000023D05CF1750, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{276} normal block at 0x0000023D05CF62E0, 16 bytes long.
 Data: < e&#207; =           > 90 65 CF 05 3D 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000023D05CF17B0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{274} normal block at 0x0000023D05CF5AC0, 16 bytes long.
 Data: <&#216;d&#207; =           > D8 64 CF 05 3D 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000023D05CF5840, 16 bytes long.
 Data: <&#176;d&#207; =           > B0 64 CF 05 3D 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000023D05CF61F0, 16 bytes long.
 Data: < d&#207; =           > 88 64 CF 05 3D 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000023D05CF57F0, 16 bytes long.
 Data: <`d&#207; =           > 60 64 CF 05 3D 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000023D05CF56B0, 16 bytes long.
 Data: <8d&#207; =           > 38 64 CF 05 3D 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000023D05CF5660, 16 bytes long.
 Data: < d&#207; =           > 10 64 CF 05 3D 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000023D05CF5610, 16 bytes long.
 Data: <&#160;L&#207; =           > A0 4C CF 05 3D 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000023D05CF4CA0, 40 bytes long.
 Data: < V&#207; =   &#192; &#180; =   > 10 56 CF 05 3D 02 00 00 C0 90 B4 07 3D 02 00 00 
{265} normal block at 0x0000023D05CF60B0, 16 bytes long.
 Data: <&#240;c&#207; =           > F0 63 CF 05 3D 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000023D05CF5700, 16 bytes long.
 Data: <&#200;c&#207; =           > C8 63 CF 05 3D 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000023D05CF0AF0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{262} normal block at 0x0000023D05CF55C0, 16 bytes long.
 Data: <&#160;c&#207; =           > A0 63 CF 05 3D 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000023D05CF63A0, 992 bytes long.
 Data: <&#192;U&#207; =   &#240; &#207; =   > C0 55 CF 05 3D 02 00 00 F0 0A CF 05 3D 02 00 00 
{97} normal block at 0x0000023D05CF10F0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{96} normal block at 0x0000023D05CED5F0, 16 bytes long.
 Data: < I&#207; =           > 20 49 CF 05 3D 02 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x0000023D05CF4920, 40 bytes long.
 Data: <&#240;&#213;&#206; =   &#240; &#207; =   > F0 D5 CE 05 3D 02 00 00 F0 10 CF 05 3D 02 00 00 
{74} normal block at 0x0000023D05CED550, 16 bytes long.
 Data: < &#234; &#181;&#246;           > 80 EA 1A B5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x0000023D05CECF10, 16 bytes long.
 Data: <@&#233; &#181;&#246;           > 40 E9 1A B5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000023D05CED6E0, 16 bytes long.
 Data: <&#248;W &#181;&#246;           > F8 57 17 B5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000023D05CED230, 16 bytes long.
 Data: <&#216;W &#181;&#246;           > D8 57 17 B5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000023D05CED280, 16 bytes long.
 Data: <P  &#181;&#246;           > 50 04 17 B5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000023D05CED190, 16 bytes long.
 Data: <0  &#181;&#246;           > 30 04 17 B5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000023D05CEDD70, 16 bytes long.
 Data: <&#224;  &#181;&#246;           > E0 02 17 B5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000023D05CEDAF0, 16 bytes long.
 Data: <   &#181;&#246;           > 10 04 17 B5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000023D05CECEC0, 16 bytes long.
 Data: <p  &#181;&#246;           > 70 04 17 B5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000023D05CEDC80, 16 bytes long.
 Data: < &#192; &#181;&#246;           > 18 C0 15 B5 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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