Task 38608525

Name BACE_A18_A19_r0_1-QUICO_ATM_GAFF2_NAGL_BACE-2-6-RND1368_1
Workunit 31560858
Created 14 Apr 2026, 16:47:33 UTC
Sent 14 Apr 2026, 16:47:34 UTC
Report deadline 19 Apr 2026, 16:47:34 UTC
Received 15 Apr 2026, 0:50:57 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651892
Run time 4 hours 55 min 22 sec
CPU time 4 hours 55 min 22 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 11,617.95 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 632.50 MB
Peak swap size 6.73 GB
Peak disk usage 3.02 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
21:59:24 (6932): wrapper (7.9.26016): starting
21:59:24 (6932): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A18_A19_0.pdb
QB_A18_A19_0.xml
QB_A18_A19.inpcrd
QB_A18_A19_input.yaml
QB_A18_A19.pdb
QB_A18_A19.prmtop
QB_A18_A19_sys.xml
run.bat
run.sh
21:59:25 (6932): Library/usr/bin/tar.exe exited; CPU time 0.000000
21:59:25 (6932): 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
02:50:30 (6932): C:/Windows/system32/cmd.exe exited; CPU time 17722.859375
02:50:30 (6932): 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: 231220049 bytes.
Dumping objects ->
{3835360} normal block at 0x00000280F0F450F0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835349} normal block at 0x00000280F0F44FA0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835338} normal block at 0x00000280F0F44F30, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835327} normal block at 0x00000280F0F455C0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835316} normal block at 0x00000280F0F45550, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835285} normal block at 0x00000280F2CB7DC0, 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) : {3835272} normal block at 0x00000280F0F3D600, 8 bytes long.
 Data: <  <&#241;    > 00 00 3C F1 80 02 00 00 
{3833957} normal block at 0x00000280F0F3DAB0, 8 bytes long.
 Data: <p&#214;&#242;&#240;    > 70 D6 F2 F0 80 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x00000280F0F317D0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000280F0F2F540, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x00000280F0F459A0, 16 bytes long.
 Data: <&#184;i&#244;&#240;            > B8 69 F4 F0 80 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000280F0F46120, 16 bytes long.
 Data: < i&#244;&#240;            > 90 69 F4 F0 80 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000280F0F410F0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x00000280F0F45900, 16 bytes long.
 Data: <hi&#244;&#240;            > 68 69 F4 F0 80 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000280F0F45C20, 16 bytes long.
 Data: <@i&#244;&#240;            > 40 69 F4 F0 80 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000280F0F458B0, 16 bytes long.
 Data: < i&#244;&#240;            > 18 69 F4 F0 80 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000280F0F457C0, 16 bytes long.
 Data: <&#240;h&#244;&#240;            > F0 68 F4 F0 80 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000280F0F451D0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x00000280F0F45E50, 16 bytes long.
 Data: <  &#243;&#240;            > 18 14 F3 F0 80 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000280F0F41030, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x00000280F0F45D10, 16 bytes long.
 Data: <&#240; &#243;&#240;            > F0 13 F3 F0 80 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000280F0F45720, 16 bytes long.
 Data: <&#200; &#243;&#240;            > C8 13 F3 F0 80 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000280F0F45AE0, 16 bytes long.
 Data: <&#160; &#243;&#240;            > A0 13 F3 F0 80 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000280F0F45BD0, 16 bytes long.
 Data: <x &#243;&#240;            > 78 13 F3 F0 80 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000280F0F46530, 16 bytes long.
 Data: <P &#243;&#240;            > 50 13 F3 F0 80 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000280F0F456D0, 16 bytes long.
 Data: <( &#243;&#240;            > 28 13 F3 F0 80 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000280F0F40C10, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x00000280F0F45C70, 16 bytes long.
 Data: <  &#243;&#240;            > 00 13 F3 F0 80 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000280F0F31300, 320 bytes long.
 Data: <p\&#244;&#240;      &#244;&#240;    > 70 5C F4 F0 80 02 00 00 10 0C F4 F0 80 02 00 00 
{274} normal block at 0x00000280F0F45A90, 16 bytes long.
 Data: <&#208;h&#244;&#240;            > D0 68 F4 F0 80 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000280F0F463A0, 16 bytes long.
 Data: <&#168;h&#244;&#240;            > A8 68 F4 F0 80 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000280F0F40D90, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x00000280F0F45CC0, 16 bytes long.
 Data: < h&#244;&#240;            > 80 68 F4 F0 80 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000280F0F413F0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x00000280F0F45B30, 16 bytes long.
 Data: <&#200;g&#244;&#240;            > C8 67 F4 F0 80 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000280F0F46440, 16 bytes long.
 Data: <&#160;g&#244;&#240;            > A0 67 F4 F0 80 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000280F0F459F0, 16 bytes long.
 Data: <xg&#244;&#240;            > 78 67 F4 F0 80 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000280F0F45E00, 16 bytes long.
 Data: <Pg&#244;&#240;            > 50 67 F4 F0 80 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000280F0F45F40, 16 bytes long.
 Data: <(g&#244;&#240;            > 28 67 F4 F0 80 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000280F0F45FE0, 16 bytes long.
 Data: < g&#244;&#240;            > 00 67 F4 F0 80 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000280F0F45770, 16 bytes long.
 Data: <&#192;N&#244;&#240;            > C0 4E F4 F0 80 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000280F0F44EC0, 40 bytes long.
 Data: <pW&#244;&#240;    &#192;}&#203;&#242;    > 70 57 F4 F0 80 02 00 00 C0 7D CB F2 80 02 00 00 
{260} normal block at 0x00000280F0F45DB0, 16 bytes long.
 Data: <&#224;f&#244;&#240;            > E0 66 F4 F0 80 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000280F0F462B0, 16 bytes long.
 Data: <&#184;f&#244;&#240;            > B8 66 F4 F0 80 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000280F0F40A90, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x00000280F0F45B80, 16 bytes long.
 Data: < f&#244;&#240;            > 90 66 F4 F0 80 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000280F0F46690, 992 bytes long.
 Data: < [&#244;&#240;      &#244;&#240;    > 80 5B F4 F0 80 02 00 00 90 0A F4 F0 80 02 00 00 
{92} normal block at 0x00000280F0F40D30, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x00000280F0F3D240, 16 bytes long.
 Data: <&#160;&#197;&#242;&#240;            > A0 C5 F2 F0 80 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x00000280F0F2C5A0, 40 bytes long.
 Data: <@&#210;&#243;&#240;    0 &#244;&#240;    > 40 D2 F3 F0 80 02 00 00 30 0D F4 F0 80 02 00 00 
{69} normal block at 0x00000280F0F3D740, 16 bytes long.
 Data: < &#234;( &#246;           > 80 EA 28 0D F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000280F0F3DB50, 16 bytes long.
 Data: <@&#233;( &#246;           > 40 E9 28 0D F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000280F0F3D060, 16 bytes long.
 Data: <&#248;W% &#246;           > F8 57 25 0D F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000280F0F3D6F0, 16 bytes long.
 Data: <&#216;W% &#246;           > D8 57 25 0D F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000280F0F3DA10, 16 bytes long.
 Data: <P % &#246;           > 50 04 25 0D F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000280F0F3D380, 16 bytes long.
 Data: <0 % &#246;           > 30 04 25 0D F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000280F0F3D9C0, 16 bytes long.
 Data: <&#224; % &#246;           > E0 02 25 0D F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000280F0F3D6A0, 16 bytes long.
 Data: <  % &#246;           > 10 04 25 0D F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000280F0F3DE20, 16 bytes long.
 Data: <p % &#246;           > 70 04 25 0D F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000280F0F3D8D0, 16 bytes long.
 Data: < &#192;# &#246;           > 18 C0 23 0D F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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