Task 38609427

Name BACE_A19_A30_r0_4-QUICO_ATM_GAFF2_NAGL_BACE-3-6-RND7266_2
Workunit 31562440
Created 14 Apr 2026, 23:42:24 UTC
Sent 14 Apr 2026, 23:42:33 UTC
Report deadline 19 Apr 2026, 23:42:33 UTC
Received 15 Apr 2026, 11:30:23 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 639302
Run time 4 hours 54 min 44 sec
CPU time 4 hours 27 min 39 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 9,739.27 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 641.80 MB
Peak swap size 6.77 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
08:36:23 (16096): wrapper (7.9.26016): starting
08:36:23 (16096): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A19_A30_0.pdb
QB_A19_A30_0.xml
QB_A19_A30.inpcrd
QB_A19_A30_input.yaml
QB_A19_A30.pdb
QB_A19_A30.prmtop
QB_A19_A30_sys.xml
run.bat
run.sh
08:36:24 (16096): Library/usr/bin/tar.exe exited; CPU time 0.000000
08:36:24 (16096): 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
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
13:30:06 (16096): C:/Windows/system32/cmd.exe exited; CPU time 16059.781250
13:30:06 (16096): 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: 219745481 bytes.
Dumping objects ->
{3835276} normal block at 0x000002BB5E0F0990, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835265} normal block at 0x000002BB5E0F1480, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835254} normal block at 0x000002BB5E0F07D0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835243} normal block at 0x000002BB5E0F1560, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835232} normal block at 0x000002BB5E0F0AE0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835201} normal block at 0x000002BB5E1E4600, 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) : {3835188} normal block at 0x000002BB5C5B7530, 8 bytes long.
 Data: <  V\&#187;   > 00 00 56 5C BB 02 00 00 
{3833947} normal block at 0x000002BB5C5B7E40, 8 bytes long.
 Data: < &#212;i\&#187;   > 00 D4 69 5C BB 02 00 00 
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x000002BB5C5C4220, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002BB5C5AB420, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{289} normal block at 0x000002BB5C5C6160, 16 bytes long.
 Data: <He\\&#187;           > 48 65 5C 5C BB 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002BB5C5C5DA0, 16 bytes long.
 Data: < e\\&#187;           > 20 65 5C 5C BB 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002BB5C5BE350, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{286} normal block at 0x000002BB5C5C5B20, 16 bytes long.
 Data: <&#248;d\\&#187;           > F8 64 5C 5C BB 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002BB5C5C5F30, 16 bytes long.
 Data: <&#208;d\\&#187;           > D0 64 5C 5C BB 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002BB5C5C5AD0, 16 bytes long.
 Data: <&#168;d\\&#187;           > A8 64 5C 5C BB 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002BB5C5C5D00, 16 bytes long.
 Data: < d\\&#187;           > 80 64 5C 5C BB 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002BB5C5BC620, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{281} normal block at 0x000002BB5C5C5BC0, 16 bytes long.
 Data: <&#248;P\\&#187;           > F8 50 5C 5C BB 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002BB5C5BD870, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{279} normal block at 0x000002BB5C5C5CB0, 16 bytes long.
 Data: <&#208;P\\&#187;           > D0 50 5C 5C BB 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002BB5C5C5E90, 16 bytes long.
 Data: <&#168;P\\&#187;           > A8 50 5C 5C BB 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002BB5C5C58A0, 16 bytes long.
 Data: < P\\&#187;           > 80 50 5C 5C BB 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002BB5C5C5440, 16 bytes long.
 Data: <XP\\&#187;           > 58 50 5C 5C BB 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002BB5C5C6070, 16 bytes long.
 Data: <0P\\&#187;           > 30 50 5C 5C BB 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002BB5C5C5B70, 16 bytes long.
 Data: < P\\&#187;           > 08 50 5C 5C BB 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002BB5C5BDF90, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{271} normal block at 0x000002BB5C5C59E0, 16 bytes long.
 Data: <&#224;O\\&#187;           > E0 4F 5C 5C BB 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002BB5C5C4FE0, 320 bytes long.
 Data: <&#224;Y\\&#187;    &#223;[\&#187;   > E0 59 5C 5C BB 02 00 00 90 DF 5B 5C BB 02 00 00 
{269} normal block at 0x000002BB5C5C57B0, 16 bytes long.
 Data: <`d\\&#187;           > 60 64 5C 5C BB 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002BB5C5C6110, 16 bytes long.
 Data: <8d\\&#187;           > 38 64 5C 5C BB 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002BB5C5BDB10, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{266} normal block at 0x000002BB5C5C5FD0, 16 bytes long.
 Data: < d\\&#187;           > 10 64 5C 5C BB 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002BB5C5BE470, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{264} normal block at 0x000002BB5C5C5760, 16 bytes long.
 Data: <Xc\\&#187;           > 58 63 5C 5C BB 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002BB5C5C5D50, 16 bytes long.
 Data: <0c\\&#187;           > 30 63 5C 5C BB 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002BB5C5C5990, 16 bytes long.
 Data: < c\\&#187;           > 08 63 5C 5C BB 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002BB5C5C5A80, 16 bytes long.
 Data: <&#224;b\\&#187;           > E0 62 5C 5C BB 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002BB5C5C5850, 16 bytes long.
 Data: <&#184;b\\&#187;           > B8 62 5C 5C BB 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002BB5C5C5530, 16 bytes long.
 Data: < b\\&#187;           > 90 62 5C 5C BB 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000002BB5C5C5710, 16 bytes long.
 Data: <@&#197;[\&#187;           > 40 C5 5B 5C BB 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000002BB5C5BC540, 40 bytes long.
 Data: < W\\&#187;    F ^&#187;   > 10 57 5C 5C BB 02 00 00 00 46 1E 5E BB 02 00 00 
{255} normal block at 0x000002BB5C5C53A0, 16 bytes long.
 Data: <pb\\&#187;           > 70 62 5C 5C BB 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000002BB5C5C5620, 16 bytes long.
 Data: <Hb\\&#187;           > 48 62 5C 5C BB 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000002BB5C5BDF30, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{252} normal block at 0x000002BB5C5C56C0, 16 bytes long.
 Data: < b\\&#187;           > 20 62 5C 5C BB 02 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x000002BB5C5C6220, 992 bytes long.
 Data: <&#192;V\\&#187;   0&#223;[\&#187;   > C0 56 5C 5C BB 02 00 00 30 DF 5B 5C BB 02 00 00 
{87} normal block at 0x000002BB5C5BE2F0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{86} normal block at 0x000002BB5C5B7800, 16 bytes long.
 Data: <&#208;&#196;[\&#187;           > D0 C4 5B 5C BB 02 00 00 00 00 00 00 00 00 00 00 
{85} normal block at 0x000002BB5C5BC4D0, 40 bytes long.
 Data: < x[\&#187;   &#240;&#226;[\&#187;   > 00 78 5B 5C BB 02 00 00 F0 E2 5B 5C BB 02 00 00 
{64} normal block at 0x000002BB5C5B7DA0, 16 bytes long.
 Data: < &#234;O &#247;           > 80 EA 4F 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002BB5C5B7940, 16 bytes long.
 Data: <@&#233;O &#247;           > 40 E9 4F 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002BB5C5B7F30, 16 bytes long.
 Data: <&#248;WL &#247;           > F8 57 4C 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002BB5C5B7AD0, 16 bytes long.
 Data: <&#216;WL &#247;           > D8 57 4C 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002BB5C5B8160, 16 bytes long.
 Data: <P L &#247;           > 50 04 4C 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000002BB5C5B77B0, 16 bytes long.
 Data: <0 L &#247;           > 30 04 4C 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000002BB5C5B7D50, 16 bytes long.
 Data: <&#224; L &#247;           > E0 02 4C 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000002BB5C5B78F0, 16 bytes long.
 Data: <  L &#247;           > 10 04 4C 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000002BB5C5B7A80, 16 bytes long.
 Data: <p L &#247;           > 70 04 4C 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000002BB5C5B7760, 16 bytes long.
 Data: < &#192;J &#247;           > 18 C0 4A 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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