Task 38629733

Name cdk8_A31_A09_r0_3-QUICO_ATM_GAFF2_NAGL_cdk8-1-6-RND6932_0
Workunit 31579152
Created 25 Apr 2026, 7:04:21 UTC
Sent 25 Apr 2026, 7:04:28 UTC
Report deadline 30 Apr 2026, 7:04:28 UTC
Received 25 Apr 2026, 15:25:47 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 646979
Run time 4 hours 51 min 39 sec
CPU time 4 hours 27 min 47 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 83,077.92 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 1,003.83 MB
Peak swap size 10.47 GB
Peak disk usage 3.26 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
19:30:53 (27536): wrapper (7.9.26016): starting
19:30:53 (27536): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A31_A09_0.pdb
QB_A31_A09_0.xml
QB_A31_A09.inpcrd
QB_A31_A09_input.yaml
QB_A31_A09.pdb
QB_A31_A09.prmtop
QB_A31_A09_sys.xml
run.bat
run.sh
19:30:54 (27536): Library/usr/bin/tar.exe exited; CPU time 0.000000
19:30:54 (27536): 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
00:21:53 (27536): C:/Windows/system32/cmd.exe exited; CPU time 16067.656250
00:21:53 (27536): called boinc_finish(0)
0 bytes in 0 Free Blocks.
456 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: 282366995 bytes.
Dumping objects ->
{3835581} normal block at 0x000001C110CA7DB0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835570} normal block at 0x000001C110CA7B10, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835559} normal block at 0x000001C10EA904B0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835548} normal block at 0x000001C10EA90440, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835537} normal block at 0x000001C10EA8FE20, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835506} normal block at 0x000001C110C59580, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835495} normal block at 0x000001C110C6C660, 100 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) : {3835492} normal block at 0x000001C10EA8D7E0, 8 bytes long.
 Data: <    &#193;   > 00 00 04 0F C1 01 00 00 
{3834767} normal block at 0x000001C110C6C5C0, 100 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3834057} normal block at 0x000001C10EA8CF70, 8 bytes long.
 Data: <0g&#202; &#193;   > 30 67 CA 10 C1 01 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000001C10EA81F20, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001C10EA7CFD0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x000001C10EA95570, 16 bytes long.
 Data: <xf&#169; &#193;           > 78 66 A9 0E C1 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001C10EA95F20, 16 bytes long.
 Data: <Pf&#169; &#193;           > 50 66 A9 0E C1 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001C10EA91760, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x000001C10EA962E0, 16 bytes long.
 Data: <(f&#169; &#193;           > 28 66 A9 0E C1 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001C10EA959D0, 16 bytes long.
 Data: < f&#169; &#193;           > 00 66 A9 0E C1 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001C10EA95430, 16 bytes long.
 Data: <&#216;e&#169; &#193;           > D8 65 A9 0E C1 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001C10EA961F0, 16 bytes long.
 Data: <&#176;e&#169; &#193;           > B0 65 A9 0E C1 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001C10EA8FF70, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x000001C10EA957A0, 16 bytes long.
 Data: <  &#169; &#193;           > F8 06 A9 0E C1 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001C10EA90D40, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x000001C10EA95E30, 16 bytes long.
 Data: <&#208; &#169; &#193;           > D0 06 A9 0E C1 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001C10EA96010, 16 bytes long.
 Data: <&#168; &#169; &#193;           > A8 06 A9 0E C1 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001C10EA95B60, 16 bytes long.
 Data: <  &#169; &#193;           > 80 06 A9 0E C1 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001C10EA95BB0, 16 bytes long.
 Data: <X &#169; &#193;           > 58 06 A9 0E C1 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001C10EA955C0, 16 bytes long.
 Data: <0 &#169; &#193;           > 30 06 A9 0E C1 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001C10EA95A70, 16 bytes long.
 Data: <  &#169; &#193;           > 08 06 A9 0E C1 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001C10EA91460, 32 bytes long.
 Data: <CUDA_DEVICE=1 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 31 00 50 55 
{278} normal block at 0x000001C10EA95DE0, 16 bytes long.
 Data: <  &#169; &#193;           > E0 05 A9 0E C1 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001C10EA905E0, 320 bytes long.
 Data: < ]&#169; &#193;   ` &#169; &#193;   > E0 5D A9 0E C1 01 00 00 60 14 A9 0E C1 01 00 00 
{276} normal block at 0x000001C10EA961A0, 16 bytes long.
 Data: < e&#169; &#193;           > 90 65 A9 0E C1 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001C10EA95CA0, 16 bytes long.
 Data: <he&#169; &#193;           > 68 65 A9 0E C1 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001C10EA91220, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x000001C10EA95930, 16 bytes long.
 Data: <@e&#169; &#193;           > 40 65 A9 0E C1 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001C10EA911C0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x000001C10EA95750, 16 bytes long.
 Data: < d&#169; &#193;           > 88 64 A9 0E C1 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001C10EA956B0, 16 bytes long.
 Data: <`d&#169; &#193;           > 60 64 A9 0E C1 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001C10EA96150, 16 bytes long.
 Data: <8d&#169; &#193;           > 38 64 A9 0E C1 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001C10EA95ED0, 16 bytes long.
 Data: < d&#169; &#193;           > 10 64 A9 0E C1 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001C10EA95D90, 16 bytes long.
 Data: < c&#169; &#193;           > E8 63 A9 0E C1 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001C10EA95660, 16 bytes long.
 Data: <&#192;c&#169; &#193;           > C0 63 A9 0E C1 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001C10EA96060, 16 bytes long.
 Data: <  &#169; &#193;           > 20 05 A9 0E C1 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001C10EA90520, 40 bytes long.
 Data: <``&#169; &#193;     &#197; &#193;   > 60 60 A9 0E C1 01 00 00 80 95 C5 10 C1 01 00 00 
{262} normal block at 0x000001C10EA95E80, 16 bytes long.
 Data: < c&#169; &#193;           > A0 63 A9 0E C1 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001C10EA95700, 16 bytes long.
 Data: <xc&#169; &#193;           > 78 63 A9 0E C1 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001C10EA91160, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x000001C10EA95D40, 16 bytes long.
 Data: <Pc&#169; &#193;           > 50 63 A9 0E C1 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001C10EA96350, 992 bytes long.
 Data: <@]&#169; &#193;   ` &#169; &#193;   > 40 5D A9 0E C1 01 00 00 60 11 A9 0E C1 01 00 00 
{94} normal block at 0x000001C10EA91040, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x000001C10EA8D830, 16 bytes long.
 Data: <&#176; &#167; &#193;           > B0 FB A7 0E C1 01 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000001C10EA7FBB0, 40 bytes long.
 Data: <0&#216;&#168; &#193;   @ &#169; &#193;   > 30 D8 A8 0E C1 01 00 00 40 10 A9 0E C1 01 00 00 
{69} normal block at 0x000001C10EA8CDE0, 16 bytes long.
 Data: <  &#213;             > 80 EA D5 18 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001C10EA8D790, 16 bytes long.
 Data: <@ &#213;             > 40 E9 D5 18 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001C10EA8DBF0, 16 bytes long.
 Data: < W&#210;             > F8 57 D2 18 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001C10EA8D600, 16 bytes long.
 Data: <&#216;W&#210;             > D8 57 D2 18 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001C10EA8D240, 16 bytes long.
 Data: <P &#210;             > 50 04 D2 18 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001C10EA8CF20, 16 bytes long.
 Data: <0 &#210;             > 30 04 D2 18 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001C10EA8D0B0, 16 bytes long.
 Data: <  &#210;             > E0 02 D2 18 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001C10EA8CED0, 16 bytes long.
 Data: <  &#210;             > 10 04 D2 18 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001C10EA8D150, 16 bytes long.
 Data: <p &#210;             > 70 04 D2 18 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001C10EA8CCA0, 16 bytes long.
 Data: < &#192;&#208;             > 18 C0 D0 18 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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