Task 38599573

Name BACE_A16_A34_r0_1-QUICO_ATM_GAFF2_NAGL_BACE-1-6-RND1110_0
Workunit 31554464
Created 8 Apr 2026, 19:02:24 UTC
Sent 8 Apr 2026, 19:02:47 UTC
Report deadline 13 Apr 2026, 19:02:47 UTC
Received 9 Apr 2026, 9:00:36 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 649650
Run time 6 hours 51 min 47 sec
CPU time 6 hours 26 min 59 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,154.93 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 631.88 MB
Peak swap size 12.85 GB
Peak disk usage 3.04 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
20:50:01 (7084): wrapper (7.9.26016): starting
20:50:01 (7084): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A16_A34_0.pdb
QB_A16_A34_0.xml
QB_A16_A34.inpcrd
QB_A16_A34_input.yaml
QB_A16_A34.pdb
QB_A16_A34.prmtop
QB_A16_A34_sys.xml
run.bat
run.sh
20:50:02 (7084): Library/usr/bin/tar.exe exited; CPU time 0.000000
20:50:02 (7084): 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
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
03:41:03 (7084): C:/Windows/system32/cmd.exe exited; CPU time 23219.921875
03:41:03 (7084): 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: 304824971 bytes.
Dumping objects ->
{3835566} normal block at 0x0000025365510E60, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835555} normal block at 0x0000025365510A70, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835544} normal block at 0x00000253655107D0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835533} normal block at 0x0000025365510BC0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835522} normal block at 0x0000025365510D80, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835491} normal block at 0x000002536560A470, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835480} normal block at 0x00000253638051B0, 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) : {3835477} normal block at 0x00000253637FDD50, 8 bytes long.
 Data: <  ycS   > 00 00 79 63 53 02 00 00 
{3834701} normal block at 0x000002536551ECA0, 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 0x00000253637FD800, 8 bytes long.
 Data: <&#224;&#226;~cS   > E0 E2 7E 63 53 02 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x00000253637F1270, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000253637F2CD0, 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 0x0000025363805810, 16 bytes long.
 Data: < f cS           > 98 66 80 63 53 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000025363805A40, 16 bytes long.
 Data: <pf cS           > 70 66 80 63 53 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000025363801300, 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 0x00000253638054F0, 16 bytes long.
 Data: <Hf cS           > 48 66 80 63 53 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000025363805590, 16 bytes long.
 Data: < f cS           > 20 66 80 63 53 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000025363806210, 16 bytes long.
 Data: <&#248;e cS           > F8 65 80 63 53 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000253638054A0, 16 bytes long.
 Data: <&#208;e cS           > D0 65 80 63 53 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000253637EDFA0, 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 0x00000253638056D0, 16 bytes long.
 Data: <H&#178;~cS           > 48 B2 7E 63 53 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000025363801120, 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 0x00000253638060D0, 16 bytes long.
 Data: < &#178;~cS           > 20 B2 7E 63 53 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000025363805E00, 16 bytes long.
 Data: <&#248;&#177;~cS           > F8 B1 7E 63 53 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000025363805F90, 16 bytes long.
 Data: <&#208;&#177;~cS           > D0 B1 7E 63 53 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000253638059F0, 16 bytes long.
 Data: <&#168;&#177;~cS           > A8 B1 7E 63 53 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000025363805450, 16 bytes long.
 Data: < &#177;~cS           > 80 B1 7E 63 53 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000025363805AE0, 16 bytes long.
 Data: <X&#177;~cS           > 58 B1 7E 63 53 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000025363800EE0, 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 0x00000253638059A0, 16 bytes long.
 Data: <0&#177;~cS           > 30 B1 7E 63 53 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000253637EB130, 320 bytes long.
 Data: <&#160;Y cS   &#224;  cS   > A0 59 80 63 53 02 00 00 E0 0E 80 63 53 02 00 00 
{272} normal block at 0x0000025363805F40, 16 bytes long.
 Data: <&#176;e cS           > B0 65 80 63 53 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000025363805DB0, 16 bytes long.
 Data: < e cS           > 88 65 80 63 53 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000025363801000, 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 0x0000025363805680, 16 bytes long.
 Data: <`e cS           > 60 65 80 63 53 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000253638012A0, 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 0x0000025363805E50, 16 bytes long.
 Data: <&#168;d cS           > A8 64 80 63 53 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000025363805D60, 16 bytes long.
 Data: < d cS           > 80 64 80 63 53 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000253638057C0, 16 bytes long.
 Data: <Xd cS           > 58 64 80 63 53 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000025363805540, 16 bytes long.
 Data: <0d cS           > 30 64 80 63 53 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000253638053B0, 16 bytes long.
 Data: < d cS           > 08 64 80 63 53 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000025363805B80, 16 bytes long.
 Data: <&#224;c cS           > E0 63 80 63 53 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000025363805900, 16 bytes long.
 Data: <&#240;	 cS           > F0 09 80 63 53 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000253638009F0, 40 bytes long.
 Data: < Y cS   p&#164;`eS   > 00 59 80 63 53 02 00 00 70 A4 60 65 53 02 00 00 
{258} normal block at 0x00000253638058B0, 16 bytes long.
 Data: <&#192;c cS           > C0 63 80 63 53 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000025363806030, 16 bytes long.
 Data: < c cS           > 98 63 80 63 53 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000253638016C0, 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 0x0000025363806170, 16 bytes long.
 Data: <pc cS           > 70 63 80 63 53 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000025363806370, 992 bytes long.
 Data: <pa cS   &#192;  cS   > 70 61 80 63 53 02 00 00 C0 16 80 63 53 02 00 00 
{90} normal block at 0x0000025363801540, 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 0x00000253637FE200, 16 bytes long.
 Data: <&#192;  cS           > C0 0D 7F 63 53 02 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x00000253637F0DC0, 40 bytes long.
 Data: < &#226; cS   @  cS   > 00 E2 7F 63 53 02 00 00 40 15 80 63 53 02 00 00 
{67} normal block at 0x00000253637FD9E0, 16 bytes long.
 Data: < &#234; &#241;&#247;           > 80 EA 10 F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000253637FDBC0, 16 bytes long.
 Data: <@&#233; &#241;&#247;           > 40 E9 10 F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000253637FDB70, 16 bytes long.
 Data: <&#248;W &#241;&#247;           > F8 57 0D F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000253637FDB20, 16 bytes long.
 Data: <&#216;W &#241;&#247;           > D8 57 0D F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000253637FE4D0, 16 bytes long.
 Data: <P  &#241;&#247;           > 50 04 0D F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000253637FDC10, 16 bytes long.
 Data: <0  &#241;&#247;           > 30 04 0D F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000253637FDC60, 16 bytes long.
 Data: <&#224;  &#241;&#247;           > E0 02 0D F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000253637FDAD0, 16 bytes long.
 Data: <   &#241;&#247;           > 10 04 0D F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000253637FD7B0, 16 bytes long.
 Data: <p  &#241;&#247;           > 70 04 0D F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x00000253637FDFD0, 16 bytes long.
 Data: < &#192; &#241;&#247;           > 18 C0 0B F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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