Task 38600579

Name BACE_A06_A13_r0_3-QUICO_ATM_GAFF2_NAGL_BACE-1-6-RND3443_0
Workunit 31555271
Created 9 Apr 2026, 4:51:56 UTC
Sent 9 Apr 2026, 4:51:58 UTC
Report deadline 14 Apr 2026, 4:51:58 UTC
Received 9 Apr 2026, 7:32:33 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 650109
Run time 2 hours 40 min 35 sec
CPU time 3 hours 29 min 22 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 109,329.43 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 705.01 MB
Peak swap size 25.21 GB
Peak disk usage 3.04 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
11:52:52 (24732): wrapper (7.9.26016): starting
11:52:52 (24732): 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
11:52:53 (24732): Library/usr/bin/tar.exe exited; CPU time 0.000000
11:52:53 (24732): 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
14:32:13 (24732): C:/Windows/system32/cmd.exe exited; CPU time 12562.296875
14:32:13 (24732): 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: 116852139 bytes.
Dumping objects ->
{3835337} normal block at 0x000001BBBC656590, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835326} normal block at 0x000001BBBC655FE0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835315} normal block at 0x000001BBBC655A30, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835304} normal block at 0x000001BBBC656050, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835293} normal block at 0x000001BBBC655950, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835262} normal block at 0x000001BBBE3ED290, 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) : {3835249} normal block at 0x000001BBBC631A90, 8 bytes long.
 Data: <   &#190;&#187;   > 00 00 05 BE BB 01 00 00 
{3833957} normal block at 0x000001BBBC6319F0, 8 bytes long.
 Data: <p&#155;H&#190;&#187;   > 70 9B 48 BE BB 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001BBBC632420, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001BBBC61CE00, 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 0x000001BBBC626950, 16 bytes long.
 Data: <H6c&#188;&#187;           > 48 36 63 BC BB 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001BBBC626900, 16 bytes long.
 Data: < 6c&#188;&#187;           > 20 36 63 BC BB 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001BBBC62B550, 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 0x000001BBBC6268B0, 16 bytes long.
 Data: <&#248;5c&#188;&#187;           > F8 35 63 BC BB 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001BBBC626860, 16 bytes long.
 Data: <&#208;5c&#188;&#187;           > D0 35 63 BC BB 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001BBBC6265E0, 16 bytes long.
 Data: <&#168;5c&#188;&#187;           > A8 35 63 BC BB 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001BBBC626590, 16 bytes long.
 Data: < 5c&#188;&#187;           > 80 35 63 BC BB 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001BBBC62D040, 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 0x000001BBBC626540, 16 bytes long.
 Data: <&#184;&#172;a&#188;&#187;           > B8 AC 61 BC BB 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001BBBC62B970, 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 0x000001BBBC6264F0, 16 bytes long.
 Data: < &#172;a&#188;&#187;           > 90 AC 61 BC BB 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001BBBC6271C0, 16 bytes long.
 Data: <h&#172;a&#188;&#187;           > 68 AC 61 BC BB 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001BBBC627120, 16 bytes long.
 Data: <@&#172;a&#188;&#187;           > 40 AC 61 BC BB 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001BBBC627080, 16 bytes long.
 Data: < &#172;a&#188;&#187;           > 18 AC 61 BC BB 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001BBBC631B30, 16 bytes long.
 Data: <&#240;&#171;a&#188;&#187;           > F0 AB 61 BC BB 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001BBBC631AE0, 16 bytes long.
 Data: <&#200;&#171;a&#188;&#187;           > C8 AB 61 BC BB 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001BBBC62B910, 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 0x000001BBBC631A40, 16 bytes long.
 Data: <&#160;&#171;a&#188;&#187;           > A0 AB 61 BC BB 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001BBBC61ABA0, 320 bytes long.
 Data: <@ c&#188;&#187;    &#185;b&#188;&#187;   > 40 1A 63 BC BB 01 00 00 10 B9 62 BC BB 01 00 00 
{274} normal block at 0x000001BBBC6319A0, 16 bytes long.
 Data: <`5c&#188;&#187;           > 60 35 63 BC BB 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001BBBC6318B0, 16 bytes long.
 Data: <85c&#188;&#187;           > 38 35 63 BC BB 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001BBBC62B850, 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 0x000001BBBC631860, 16 bytes long.
 Data: < 5c&#188;&#187;           > 10 35 63 BC BB 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001BBBC62B490, 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 0x000001BBBC631950, 16 bytes long.
 Data: <X4c&#188;&#187;           > 58 34 63 BC BB 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001BBBC631CC0, 16 bytes long.
 Data: <04c&#188;&#187;           > 30 34 63 BC BB 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001BBBC631900, 16 bytes long.
 Data: < 4c&#188;&#187;           > 08 34 63 BC BB 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001BBBC631C70, 16 bytes long.
 Data: <&#224;3c&#188;&#187;           > E0 33 63 BC BB 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001BBBC631810, 16 bytes long.
 Data: <&#184;3c&#188;&#187;           > B8 33 63 BC BB 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001BBBC631DB0, 16 bytes long.
 Data: < 3c&#188;&#187;           > 90 33 63 BC BB 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001BBBC631720, 16 bytes long.
 Data: <&#240;&#206;b&#188;&#187;           > F0 CE 62 BC BB 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001BBBC62CEF0, 40 bytes long.
 Data: <  c&#188;&#187;    &#210;>&#190;&#187;   > 20 17 63 BC BB 01 00 00 90 D2 3E BE BB 01 00 00 
{260} normal block at 0x000001BBBC631BD0, 16 bytes long.
 Data: <p3c&#188;&#187;           > 70 33 63 BC BB 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001BBBC631E50, 16 bytes long.
 Data: <H3c&#188;&#187;           > 48 33 63 BC BB 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001BBBC62B8B0, 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 0x000001BBBC631E00, 16 bytes long.
 Data: < 3c&#188;&#187;           > 20 33 63 BC BB 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001BBBC633320, 992 bytes long.
 Data: <  c&#188;&#187;   &#176;&#184;b&#188;&#187;   > 00 1E 63 BC BB 01 00 00 B0 B8 62 BC BB 01 00 00 
{92} normal block at 0x000001BBBC62B3D0, 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 0x000001BBBC6270D0, 16 bytes long.
 Data: <0&#205;b&#188;&#187;           > 30 CD 62 BC BB 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000001BBBC62CD30, 40 bytes long.
 Data: <&#208;pb&#188;&#187;   &#208;&#179;b&#188;&#187;   > D0 70 62 BC BB 01 00 00 D0 B3 62 BC BB 01 00 00 
{69} normal block at 0x000001BBBC626E00, 16 bytes long.
 Data: < &#234;&#184;&#192;&#247;           > 80 EA B8 C0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001BBBC626680, 16 bytes long.
 Data: <@&#233;&#184;&#192;&#247;           > 40 E9 B8 C0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001BBBC6266D0, 16 bytes long.
 Data: <&#248;W&#181;&#192;&#247;           > F8 57 B5 C0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001BBBC626DB0, 16 bytes long.
 Data: <&#216;W&#181;&#192;&#247;           > D8 57 B5 C0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001BBBC626EF0, 16 bytes long.
 Data: <P &#181;&#192;&#247;           > 50 04 B5 C0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001BBBC626D60, 16 bytes long.
 Data: <0 &#181;&#192;&#247;           > 30 04 B5 C0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001BBBC626770, 16 bytes long.
 Data: <&#224; &#181;&#192;&#247;           > E0 02 B5 C0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001BBBC627210, 16 bytes long.
 Data: <  &#181;&#192;&#247;           > 10 04 B5 C0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001BBBC626D10, 16 bytes long.
 Data: <p &#181;&#192;&#247;           > 70 04 B5 C0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001BBBC626810, 16 bytes long.
 Data: < &#192;&#179;&#192;&#247;           > 18 C0 B3 C0 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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