Task 38610755

Name BACE_A32_A17_r0_2-QUICO_ATM_GAFF2_NAGL_BACE-5-6-RND0328_1
Workunit 31563590
Created 15 Apr 2026, 12:44:02 UTC
Sent 15 Apr 2026, 12:44:25 UTC
Report deadline 20 Apr 2026, 12:44:25 UTC
Received 16 Apr 2026, 15:08:16 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 638103
Run time 2 hours 56 min 48 sec
CPU time 2 hours 55 min 27 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 44,485.19 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 663.33 MB
Peak swap size 6.87 GB
Peak disk usage 4.14 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
14:11:20 (8356): wrapper (7.9.26016): starting
14:11:20 (8356): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A32_A17_0.pdb
QB_A32_A17_0.xml
QB_A32_A17.inpcrd
QB_A32_A17_input.yaml
QB_A32_A17.pdb
QB_A32_A17.prmtop
QB_A32_A17_sys.xml
run.bat
run.sh
14:11:22 (8356): Library/usr/bin/tar.exe exited; CPU time 0.000000
14:11:22 (8356): 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
17:07:38 (8356): C:/Windows/system32/cmd.exe exited; CPU time 10527.890625
17:07:38 (8356): 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: 183768027 bytes.
Dumping objects ->
{3835276} normal block at 0x000001B21861A5C0, 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 0x000001B216985A10, 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 0x000001B216985850, 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 0x000001B216985700, 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 0x000001B216985D90, 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 0x000001B21862AE90, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835190} normal block at 0x000001B21863F740, 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) : {3835187} normal block at 0x000001B21697DA40, 8 bytes long.
 Data: <  &#212; &#178;   > 00 00 D4 16 B2 01 00 00 
{3834560} normal block at 0x000001B21863F3D0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833949} normal block at 0x000001B21697E0D0, 8 bytes long.
 Data: <&#176;&#219;&#150; &#178;   > B0 DB 96 16 B2 01 00 00 
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x000001B216971360, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001B216972510, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{290} normal block at 0x000001B216986950, 16 bytes long.
 Data: <&#248;u  &#178;           > F8 75 98 16 B2 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001B216986BD0, 16 bytes long.
 Data: <&#208;u  &#178;           > D0 75 98 16 B2 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001B216980490, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{287} normal block at 0x000001B216986450, 16 bytes long.
 Data: <&#168;u  &#178;           > A8 75 98 16 B2 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001B216987170, 16 bytes long.
 Data: < u  &#178;           > 80 75 98 16 B2 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001B216986B80, 16 bytes long.
 Data: <Xu  &#178;           > 58 75 98 16 B2 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001B216986900, 16 bytes long.
 Data: <0u  &#178;           > 30 75 98 16 B2 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001B2169858C0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{282} normal block at 0x000001B2169867C0, 16 bytes long.
 Data: <&#200;   &#178;           > C8 19 98 16 B2 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001B2169809D0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{280} normal block at 0x000001B216987260, 16 bytes long.
 Data: <&#160;   &#178;           > A0 19 98 16 B2 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001B2169863B0, 16 bytes long.
 Data: <x   &#178;           > 78 19 98 16 B2 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001B216986CC0, 16 bytes long.
 Data: <P   &#178;           > 50 19 98 16 B2 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001B216987030, 16 bytes long.
 Data: <(   &#178;           > 28 19 98 16 B2 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001B216986630, 16 bytes long.
 Data: <    &#178;           > 00 19 98 16 B2 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001B216986F90, 16 bytes long.
 Data: <&#216;   &#178;           > D8 18 98 16 B2 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001B2169801F0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{272} normal block at 0x000001B216986590, 16 bytes long.
 Data: <&#176;   &#178;           > B0 18 98 16 B2 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001B2169818B0, 320 bytes long.
 Data: < e  &#178;   &#240;   &#178;   > 90 65 98 16 B2 01 00 00 F0 01 98 16 B2 01 00 00 
{270} normal block at 0x000001B216986680, 16 bytes long.
 Data: < u  &#178;           > 10 75 98 16 B2 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001B216986B30, 16 bytes long.
 Data: <&#232;t  &#178;           > E8 74 98 16 B2 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001B216980130, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{267} normal block at 0x000001B216986EA0, 16 bytes long.
 Data: <&#192;t  &#178;           > C0 74 98 16 B2 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001B216980070, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{265} normal block at 0x000001B216986C70, 16 bytes long.
 Data: < t  &#178;           > 08 74 98 16 B2 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001B216986DB0, 16 bytes long.
 Data: <&#224;s  &#178;           > E0 73 98 16 B2 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001B216986F40, 16 bytes long.
 Data: <&#184;s  &#178;           > B8 73 98 16 B2 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001B216986860, 16 bytes long.
 Data: < s  &#178;           > 90 73 98 16 B2 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001B216986FE0, 16 bytes long.
 Data: <hs  &#178;           > 68 73 98 16 B2 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001B216986310, 16 bytes long.
 Data: <@s  &#178;           > 40 73 98 16 B2 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001B216987210, 16 bytes long.
 Data: <&#240;Z  &#178;           > F0 5A 98 16 B2 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001B216985AF0, 40 bytes long.
 Data: < r  &#178;    &#174;b &#178;   > 10 72 98 16 B2 01 00 00 90 AE 62 18 B2 01 00 00 
{256} normal block at 0x000001B216986E50, 16 bytes long.
 Data: < s  &#178;           > 20 73 98 16 B2 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001B216986EF0, 16 bytes long.
 Data: <&#248;r  &#178;           > F8 72 98 16 B2 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001B2169802B0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{253} normal block at 0x000001B2169865E0, 16 bytes long.
 Data: <&#208;r  &#178;           > D0 72 98 16 B2 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000001B2169872D0, 992 bytes long.
 Data: <&#224;e  &#178;   &#176;   &#178;   > E0 65 98 16 B2 01 00 00 B0 02 98 16 B2 01 00 00 
{88} normal block at 0x000001B21697FFB0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{87} normal block at 0x000001B21697DC20, 16 bytes long.
 Data: <&#240;&#224;&#150; &#178;           > F0 E0 96 16 B2 01 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x000001B21696E0F0, 40 bytes long.
 Data: < &#220;&#151; &#178;   &#176;&#255;&#151; &#178;   > 20 DC 97 16 B2 01 00 00 B0 FF 97 16 B2 01 00 00 
{65} normal block at 0x000001B21697DB80, 16 bytes long.
 Data: < &#234;&#180; &#247;           > 80 EA B4 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001B21697E6C0, 16 bytes long.
 Data: <@&#233;&#180; &#247;           > 40 E9 B4 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001B21697E3A0, 16 bytes long.
 Data: <&#248;W&#177; &#247;           > F8 57 B1 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001B21697E300, 16 bytes long.
 Data: <&#216;W&#177; &#247;           > D8 57 B1 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001B21697E760, 16 bytes long.
 Data: <P &#177; &#247;           > 50 04 B1 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001B21697DD10, 16 bytes long.
 Data: <0 &#177; &#247;           > 30 04 B1 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001B21697E4E0, 16 bytes long.
 Data: <&#224; &#177; &#247;           > E0 02 B1 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001B21697E350, 16 bytes long.
 Data: <  &#177; &#247;           > 10 04 B1 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001B21697E2B0, 16 bytes long.
 Data: <p &#177; &#247;           > 70 04 B1 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001B21697DEF0, 16 bytes long.
 Data: < &#192;&#175; &#247;           > 18 C0 AF 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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