Task 38598922

Name BACE_A12_A25_r0_1-QUICO_ATM_GAFF2_NAGL_BACE-0-6-RND6026_3
Workunit 31552536
Created 8 Apr 2026, 13:17:30 UTC
Sent 8 Apr 2026, 13:17:39 UTC
Report deadline 13 Apr 2026, 13:17:39 UTC
Received 8 Apr 2026, 18:32:48 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 648332
Run time 3 hours 36 min
CPU time 3 hours 29 min 54 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 23,714.37 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 662.91 MB
Peak swap size 8.31 GB
Peak disk usage 2.99 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
10:56:10 (31068): wrapper (7.9.26016): starting
10:56:10 (31068): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A12_A25_0.pdb
QB_A12_A25_0.xml
QB_A12_A25.inpcrd
QB_A12_A25_input.yaml
QB_A12_A25.pdb
QB_A12_A25.prmtop
QB_A12_A25_sys.xml
run.bat
run.sh
10:56:11 (31068): Library/usr/bin/tar.exe exited; CPU time 0.000000
10:56:11 (31068): 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\4\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\4\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
14:31:29 (31068): C:/Windows/system32/cmd.exe exited; CPU time 12594.609375
14:31:29 (31068): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 249983853 bytes.
Dumping objects ->
{3835219} normal block at 0x000001389E7D4F60, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835208} normal block at 0x000001389E7D49B0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835197} normal block at 0x000001389E7D4CC0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835186} normal block at 0x000001389E7D4EF0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835175} normal block at 0x000001389E7D4C50, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835144} normal block at 0x00000138A05388C0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835133} normal block at 0x00000138A054EAA0, 102 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) : {3835130} normal block at 0x000001389E7CDCA0, 8 bytes long.
 Data: <  &#198;&#158;8   > 00 00 C6 9E 38 01 00 00 
{3834528} normal block at 0x00000138A054E5D0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833947} normal block at 0x000001389E7CD520, 8 bytes long.
 Data: <pEY&#160;8   > 70 45 59 A0 38 01 00 00 
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x000001389E7C0C40, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001389E7C20E0, 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 0x000001389E7D60E0, 16 bytes long.
 Data: <8h}&#158;8           > 38 68 7D 9E 38 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001389E7D5C80, 16 bytes long.
 Data: < h}&#158;8           > 10 68 7D 9E 38 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001389E7D0AE0, 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 0x000001389E7D6040, 16 bytes long.
 Data: <&#232;g}&#158;8           > E8 67 7D 9E 38 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001389E7D5CD0, 16 bytes long.
 Data: <&#192;g}&#158;8           > C0 67 7D 9E 38 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001389E7D6180, 16 bytes long.
 Data: < g}&#158;8           > 98 67 7D 9E 38 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001389E7D5FF0, 16 bytes long.
 Data: <pg}&#158;8           > 70 67 7D 9E 38 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001389E7D4BE0, 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 0x000001389E7D5C30, 16 bytes long.
 Data: <  |&#158;8           > 08 06 7C 9E 38 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001389E7D14A0, 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 0x000001389E7D5820, 16 bytes long.
 Data: <&#224; |&#158;8           > E0 05 7C 9E 38 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001389E7D5EB0, 16 bytes long.
 Data: <&#184; |&#158;8           > B8 05 7C 9E 38 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001389E7D57D0, 16 bytes long.
 Data: <  |&#158;8           > 90 05 7C 9E 38 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001389E7D6130, 16 bytes long.
 Data: <h |&#158;8           > 68 05 7C 9E 38 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001389E7D5D70, 16 bytes long.
 Data: <@ |&#158;8           > 40 05 7C 9E 38 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001389E7D5870, 16 bytes long.
 Data: <  |&#158;8           > 18 05 7C 9E 38 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001389E7D0CC0, 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 0x000001389E7D5910, 16 bytes long.
 Data: <&#240; |&#158;8           > F0 04 7C 9E 38 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001389E7C04F0, 320 bytes long.
 Data: < Y}&#158;8   &#192; }&#158;8   > 10 59 7D 9E 38 01 00 00 C0 0C 7D 9E 38 01 00 00 
{269} normal block at 0x000001389E7D63B0, 16 bytes long.
 Data: <Pg}&#158;8           > 50 67 7D 9E 38 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001389E7D6090, 16 bytes long.
 Data: <(g}&#158;8           > 28 67 7D 9E 38 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001389E7D0F60, 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 0x000001389E7D5E60, 16 bytes long.
 Data: < g}&#158;8           > 00 67 7D 9E 38 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001389E7D0960, 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 0x000001389E7D5690, 16 bytes long.
 Data: <Hf}&#158;8           > 48 66 7D 9E 38 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001389E7D5B40, 16 bytes long.
 Data: < f}&#158;8           > 20 66 7D 9E 38 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001389E7D5DC0, 16 bytes long.
 Data: <&#248;e}&#158;8           > F8 65 7D 9E 38 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001389E7D5F00, 16 bytes long.
 Data: <&#208;e}&#158;8           > D0 65 7D 9E 38 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001389E7D5780, 16 bytes long.
 Data: <&#168;e}&#158;8           > A8 65 7D 9E 38 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001389E7D5FA0, 16 bytes long.
 Data: < e}&#158;8           > 80 65 7D 9E 38 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001389E7D5B90, 16 bytes long.
 Data: < J}&#158;8           > 90 4A 7D 9E 38 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001389E7D4A90, 40 bytes long.
 Data: < [}&#158;8   &#192; S&#160;8   > 90 5B 7D 9E 38 01 00 00 C0 88 53 A0 38 01 00 00 
{255} normal block at 0x000001389E7D5D20, 16 bytes long.
 Data: <`e}&#158;8           > 60 65 7D 9E 38 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001389E7D5730, 16 bytes long.
 Data: <8e}&#158;8           > 38 65 7D 9E 38 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001389E7D05A0, 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 0x000001389E7D56E0, 16 bytes long.
 Data: < e}&#158;8           > 10 65 7D 9E 38 01 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x000001389E7D6510, 992 bytes long.
 Data: <&#224;V}&#158;8   &#160; }&#158;8   > E0 56 7D 9E 38 01 00 00 A0 05 7D 9E 38 01 00 00 
{87} normal block at 0x000001389E7D1020, 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 0x000001389E7CDBB0, 16 bytes long.
 Data: <&#192;&#236;{&#158;8           > C0 EC 7B 9E 38 01 00 00 00 00 00 00 00 00 00 00 
{85} normal block at 0x000001389E7BECC0, 40 bytes long.
 Data: <&#176;&#219;|&#158;8     }&#158;8   > B0 DB 7C 9E 38 01 00 00 20 10 7D 9E 38 01 00 00 
{64} normal block at 0x000001389E7CD110, 16 bytes long.
 Data: < &#234;&#146;#&#246;           > 80 EA 92 23 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001389E7CD980, 16 bytes long.
 Data: <@&#233;&#146;#&#246;           > 40 E9 92 23 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001389E7CDAC0, 16 bytes long.
 Data: <&#248;W #&#246;           > F8 57 8F 23 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001389E7CD020, 16 bytes long.
 Data: <&#216;W #&#246;           > D8 57 8F 23 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001389E7CD340, 16 bytes long.
 Data: <P  #&#246;           > 50 04 8F 23 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001389E7CD160, 16 bytes long.
 Data: <0  #&#246;           > 30 04 8F 23 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001389E7CDB10, 16 bytes long.
 Data: <&#224;  #&#246;           > E0 02 8F 23 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001389E7CD2F0, 16 bytes long.
 Data: <   #&#246;           > 10 04 8F 23 F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001389E7CD4D0, 16 bytes long.
 Data: <p  #&#246;           > 70 04 8F 23 F6 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000001389E7CD480, 16 bytes long.
 Data: < &#192; #&#246;           > 18 C0 8D 23 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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