Task 38600255

Name BACE_A06_A17_r0_1-QUICO_ATM_GAFF2_NAGL_BACE-2-6-RND2927_0
Workunit 31555009
Created 9 Apr 2026, 1:44:57 UTC
Sent 9 Apr 2026, 1:44:59 UTC
Report deadline 14 Apr 2026, 1:44:59 UTC
Received 9 Apr 2026, 15:42:15 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 649650
Run time 6 hours 41 min 46 sec
CPU time 6 hours 15 min 57 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 624.48 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>
03:41:48 (17336): wrapper (7.9.26016): starting
03:41:48 (17336): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A06_A17_0.pdb
QB_A06_A17_0.xml
QB_A06_A17.inpcrd
QB_A06_A17_input.yaml
QB_A06_A17.pdb
QB_A06_A17.prmtop
QB_A06_A17_sys.xml
run.bat
run.sh
03:41:49 (17336): Library/usr/bin/tar.exe exited; CPU time 0.000000
03:41:49 (17336): 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
10:22:54 (17336): C:/Windows/system32/cmd.exe exited; CPU time 22557.625000
10:22:54 (17336): 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: 297375369 bytes.
Dumping objects ->
{3835566} normal block at 0x0000018CDB643C40, 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 0x0000018CDB643D20, 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 0x0000018CDB643E00, 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 0x0000018CDB643A80, 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 0x0000018CDB643BD0, 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 0x0000018CDD337E70, 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 0x0000018CDD2BED00, 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 0x0000018CDB63CCE0, 8 bytes long.
 Data: <  &#161;&#219;&#140;   > 00 00 A1 DB 8C 01 00 00 
{3834701} normal block at 0x0000018CDB62E120, 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 0x0000018CDB63D5F0, 8 bytes long.
 Data: <&#176;&#212;4&#221;&#140;   > B0 D4 34 DD 8C 01 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x0000018CDB631810, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000018CDB62F560, 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 0x0000018CDB644CE0, 16 bytes long.
 Data: <X[d&#219;&#140;           > 58 5B 64 DB 8C 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000018CDB6446A0, 16 bytes long.
 Data: <0[d&#219;&#140;           > 30 5B 64 DB 8C 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000018CDB640D10, 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 0x0000018CDB6445B0, 16 bytes long.
 Data: < [d&#219;&#140;           > 08 5B 64 DB 8C 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000018CDB644BA0, 16 bytes long.
 Data: <&#224;Zd&#219;&#140;           > E0 5A 64 DB 8C 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000018CDB6450A0, 16 bytes long.
 Data: <&#184;Zd&#219;&#140;           > B8 5A 64 DB 8C 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000018CDB6450F0, 16 bytes long.
 Data: < Zd&#219;&#140;           > 90 5A 64 DB 8C 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000018CDB62BEC0, 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 0x0000018CDB644650, 16 bytes long.
 Data: <&#168;&#254;b&#219;&#140;           > A8 FE 62 DB 8C 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000018CDB640410, 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 0x0000018CDB644AB0, 16 bytes long.
 Data: < &#254;b&#219;&#140;           > 80 FE 62 DB 8C 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000018CDB644C40, 16 bytes long.
 Data: <X&#254;b&#219;&#140;           > 58 FE 62 DB 8C 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000018CDB644D30, 16 bytes long.
 Data: <0&#254;b&#219;&#140;           > 30 FE 62 DB 8C 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000018CDB644790, 16 bytes long.
 Data: < &#254;b&#219;&#140;           > 08 FE 62 DB 8C 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000018CDB645050, 16 bytes long.
 Data: <&#224;&#253;b&#219;&#140;           > E0 FD 62 DB 8C 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000018CDB644510, 16 bytes long.
 Data: <&#184;&#253;b&#219;&#140;           > B8 FD 62 DB 8C 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000018CDB640590, 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 0x0000018CDB644B50, 16 bytes long.
 Data: < &#253;b&#219;&#140;           > 90 FD 62 DB 8C 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000018CDB62FD90, 320 bytes long.
 Data: <PKd&#219;&#140;     d&#219;&#140;   > 50 4B 64 DB 8C 01 00 00 90 05 64 DB 8C 01 00 00 
{272} normal block at 0x0000018CDB644E70, 16 bytes long.
 Data: <pZd&#219;&#140;           > 70 5A 64 DB 8C 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000018CDB6444C0, 16 bytes long.
 Data: <HZd&#219;&#140;           > 48 5A 64 DB 8C 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000018CDB640530, 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 0x0000018CDB644B00, 16 bytes long.
 Data: < Zd&#219;&#140;           > 20 5A 64 DB 8C 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000018CDB6408F0, 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 0x0000018CDB644C90, 16 bytes long.
 Data: <hYd&#219;&#140;           > 68 59 64 DB 8C 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000018CDB644EC0, 16 bytes long.
 Data: <@Yd&#219;&#140;           > 40 59 64 DB 8C 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000018CDB644BF0, 16 bytes long.
 Data: < Yd&#219;&#140;           > 18 59 64 DB 8C 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000018CDB644470, 16 bytes long.
 Data: <&#240;Xd&#219;&#140;           > F0 58 64 DB 8C 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000018CDB645190, 16 bytes long.
 Data: <&#200;Xd&#219;&#140;           > C8 58 64 DB 8C 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000018CDB645000, 16 bytes long.
 Data: <&#160;Xd&#219;&#140;           > A0 58 64 DB 8C 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000018CDB644F60, 16 bytes long.
 Data: <P c&#219;&#140;           > 50 0E 63 DB 8C 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000018CDB630E50, 40 bytes long.
 Data: <`Od&#219;&#140;   p~3&#221;&#140;   > 60 4F 64 DB 8C 01 00 00 70 7E 33 DD 8C 01 00 00 
{258} normal block at 0x0000018CDB644FB0, 16 bytes long.
 Data: < Xd&#219;&#140;           > 80 58 64 DB 8C 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000018CDB6452D0, 16 bytes long.
 Data: <XXd&#219;&#140;           > 58 58 64 DB 8C 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000018CDB640E90, 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 0x0000018CDB645140, 16 bytes long.
 Data: <0Xd&#219;&#140;           > 30 58 64 DB 8C 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000018CDB645830, 992 bytes long.
 Data: <@Qd&#219;&#140;     d&#219;&#140;   > 40 51 64 DB 8C 01 00 00 90 0E 64 DB 8C 01 00 00 
{90} normal block at 0x0000018CDB640A70, 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 0x0000018CDB63D820, 16 bytes long.
 Data: < &#208;b&#219;&#140;           > 80 D0 62 DB 8C 01 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x0000018CDB62D080, 40 bytes long.
 Data: < &#216;c&#219;&#140;   p d&#219;&#140;   > 20 D8 63 DB 8C 01 00 00 70 0A 64 DB 8C 01 00 00 
{67} normal block at 0x0000018CDB63D280, 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 0x0000018CDB63D8C0, 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 0x0000018CDB63D5A0, 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 0x0000018CDB63D410, 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 0x0000018CDB63D320, 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 0x0000018CDB63CC40, 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 0x0000018CDB63D550, 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 0x0000018CDB63D2D0, 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 0x0000018CDB63CD30, 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 0x0000018CDB63D3C0, 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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