Task 38602366

Name BACE_A06_A13_r0_4-QUICO_ATM_GAFF2_NAGL_BACE-2-6-RND5715_0
Workunit 31556786
Created 10 Apr 2026, 0:55:10 UTC
Sent 10 Apr 2026, 0:55:15 UTC
Report deadline 15 Apr 2026, 0:55:15 UTC
Received 10 Apr 2026, 15:35:27 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651346
Run time 6 hours 49 min 53 sec
CPU time 6 hours 12 min 58 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,331.45 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 631.66 MB
Peak swap size 12.86 GB
Peak disk usage 3.04 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
03:26:06 (16808): wrapper (7.9.26016): starting
03:26:06 (16808): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A06_A13_0.pdb
QB_A06_A13_0.xml
QB_A06_A13.inpcrd
QB_A06_A13_input.yaml
QB_A06_A13.pdb
QB_A06_A13.prmtop
QB_A06_A13_sys.xml
run.bat
run.sh
03:26:08 (16808): Library/usr/bin/tar.exe exited; CPU time 0.000000
03:26:08 (16808): 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
10:15:18 (16808): C:/Windows/system32/cmd.exe exited; CPU time 22378.906250
10:15:18 (16808): 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: 291162269 bytes.
Dumping objects ->
{3835568} normal block at 0x0000024BB4502C70, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835557} normal block at 0x0000024BB4502C00, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835546} normal block at 0x0000024BB45030D0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835535} normal block at 0x0000024BB4502E30, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835524} normal block at 0x0000024BB4503290, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835493} normal block at 0x0000024BB6153E80, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835482} normal block at 0x0000024BB6102770, 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) : {3835479} normal block at 0x0000024BB44FD600, 8 bytes long.
 Data: <  I&#180;K   > 00 00 49 B4 4B 02 00 00 
{3834703} normal block at 0x0000024BB6102B00, 235 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833955} normal block at 0x0000024BB44FD2E0, 8 bytes long.
 Data: <&#208;# &#182;K   > D0 23 1B B6 4B 02 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x0000024BB44F08F0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000024BB44F1F80, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{293} normal block at 0x0000024BB4503FE0, 16 bytes long.
 Data: <&#232;OP&#180;K           > E8 4F 50 B4 4B 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000024BB4503F90, 16 bytes long.
 Data: <&#192;OP&#180;K           > C0 4F 50 B4 4B 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000024BB45012F0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{290} normal block at 0x0000024BB4503F40, 16 bytes long.
 Data: < OP&#180;K           > 98 4F 50 B4 4B 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000024BB4503900, 16 bytes long.
 Data: <pOP&#180;K           > 70 4F 50 B4 4B 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000024BB45045D0, 16 bytes long.
 Data: <HOP&#180;K           > 48 4F 50 B4 4B 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000024BB45041C0, 16 bytes long.
 Data: < OP&#180;K           > 20 4F 50 B4 4B 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000024BB44EE120, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{285} normal block at 0x0000024BB4503EA0, 16 bytes long.
 Data: <X&#240;N&#180;K           > 58 F0 4E B4 4B 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000024BB4500BD0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{283} normal block at 0x0000024BB4504760, 16 bytes long.
 Data: <0&#240;N&#180;K           > 30 F0 4E B4 4B 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000024BB4503E50, 16 bytes long.
 Data: < &#240;N&#180;K           > 08 F0 4E B4 4B 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000024BB4504800, 16 bytes long.
 Data: <&#224;&#239;N&#180;K           > E0 EF 4E B4 4B 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000024BB4503C70, 16 bytes long.
 Data: <&#184;&#239;N&#180;K           > B8 EF 4E B4 4B 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000024BB45042B0, 16 bytes long.
 Data: < &#239;N&#180;K           > 90 EF 4E B4 4B 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000024BB4503D10, 16 bytes long.
 Data: <h&#239;N&#180;K           > 68 EF 4E B4 4B 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000024BB4500870, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{275} normal block at 0x0000024BB45047B0, 16 bytes long.
 Data: <@&#239;N&#180;K           > 40 EF 4E B4 4B 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000024BB44EEF40, 320 bytes long.
 Data: <&#176;GP&#180;K   p P&#180;K   > B0 47 50 B4 4B 02 00 00 70 08 50 B4 4B 02 00 00 
{273} normal block at 0x0000024BB4503C20, 16 bytes long.
 Data: < OP&#180;K           > 00 4F 50 B4 4B 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000024BB4503AE0, 16 bytes long.
 Data: <&#216;NP&#180;K           > D8 4E 50 B4 4B 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000024BB4500990, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{270} normal block at 0x0000024BB4503DB0, 16 bytes long.
 Data: <&#176;NP&#180;K           > B0 4E 50 B4 4B 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000024BB4500E70, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{268} normal block at 0x0000024BB4504350, 16 bytes long.
 Data: <&#248;MP&#180;K           > F8 4D 50 B4 4B 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000024BB4504530, 16 bytes long.
 Data: <&#208;MP&#180;K           > D0 4D 50 B4 4B 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000024BB4503A90, 16 bytes long.
 Data: <&#168;MP&#180;K           > A8 4D 50 B4 4B 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000024BB45046C0, 16 bytes long.
 Data: < MP&#180;K           > 80 4D 50 B4 4B 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000024BB4503EF0, 16 bytes long.
 Data: <XMP&#180;K           > 58 4D 50 B4 4B 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000024BB4504670, 16 bytes long.
 Data: <0MP&#180;K           > 30 4D 50 B4 4B 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000024BB4504300, 16 bytes long.
 Data: < &#225;N&#180;K           > 90 E1 4E B4 4B 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000024BB44EE190, 40 bytes long.
 Data: < CP&#180;K    > &#182;K   > 00 43 50 B4 4B 02 00 00 80 3E 15 B6 4B 02 00 00 
{259} normal block at 0x0000024BB4504170, 16 bytes long.
 Data: < MP&#180;K           > 10 4D 50 B4 4B 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000024BB4504710, 16 bytes long.
 Data: <&#232;LP&#180;K           > E8 4C 50 B4 4B 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000024BB4501050, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{256} normal block at 0x0000024BB45044E0, 16 bytes long.
 Data: <&#192;LP&#180;K           > C0 4C 50 B4 4B 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000024BB4504CC0, 992 bytes long.
 Data: <&#224;DP&#180;K   P P&#180;K   > E0 44 50 B4 4B 02 00 00 50 10 50 B4 4B 02 00 00 
{91} normal block at 0x0000024BB45011D0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{90} normal block at 0x0000024BB44FD240, 16 bytes long.
 Data: < &#196;N&#180;K           > 00 C4 4E B4 4B 02 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x0000024BB44EC400, 40 bytes long.
 Data: <@&#210;O&#180;K   &#208; P&#180;K   > 40 D2 4F B4 4B 02 00 00 D0 11 50 B4 4B 02 00 00 
{68} normal block at 0x0000024BB44FDA10, 16 bytes long.
 Data: < &#234;&#147;&#217;&#247;           > 80 EA 93 D9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000024BB44FDAB0, 16 bytes long.
 Data: <@&#233;&#147;&#217;&#247;           > 40 E9 93 D9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000024BB44FD560, 16 bytes long.
 Data: <&#248;W &#217;&#247;           > F8 57 90 D9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000024BB44FCED0, 16 bytes long.
 Data: <&#216;W &#217;&#247;           > D8 57 90 D9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000024BB44FDB00, 16 bytes long.
 Data: <P  &#217;&#247;           > 50 04 90 D9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000024BB44FCE30, 16 bytes long.
 Data: <0  &#217;&#247;           > 30 04 90 D9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000024BB44FD510, 16 bytes long.
 Data: <&#224;  &#217;&#247;           > E0 02 90 D9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000024BB44FDC40, 16 bytes long.
 Data: <   &#217;&#247;           > 10 04 90 D9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000024BB44FDD80, 16 bytes long.
 Data: <p  &#217;&#247;           > 70 04 90 D9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000024BB44FD5B0, 16 bytes long.
 Data: < &#192;&#142;&#217;&#247;           > 18 C0 8E D9 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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