Task 38638859

Name tnks2_A23_A13_r0_5-QUICO_ATM_OpenFF23_NAGL_tnks2-1-6-RND1059_2
Workunit 31586290
Created 30 Apr 2026, 11:42:51 UTC
Sent 30 Apr 2026, 11:42:57 UTC
Report deadline 5 May 2026, 11:42:57 UTC
Received 30 Apr 2026, 18:31:21 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 612984
Run time 6 hours 32 min 11 sec
CPU time 6 hours 18 min 21 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 9,336.94 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 503.09 MB
Peak swap size 5.07 GB
Peak disk usage 3.47 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
06:59:09 (18380): wrapper (7.9.26016): starting
06:59:09 (18380): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A23_A13_0.pdb
QB_A23_A13_0.xml
QB_A23_A13.inpcrd
QB_A23_A13_input.yaml
QB_A23_A13.pdb
QB_A23_A13.prmtop
QB_A23_A13_sys.xml
run.bat
run.sh
06:59:10 (18380): Library/usr/bin/tar.exe exited; CPU time 0.000000
06:59:10 (18380): 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
13:30:55 (18380): C:/Windows/system32/cmd.exe exited; CPU time 22701.296875
13:30:55 (18380): 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: 336181105 bytes.
Dumping objects ->
{3835641} normal block at 0x00000238DF78BAB0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835630} normal block at 0x00000238DF760780, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835619} normal block at 0x00000238DF760A90, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835608} normal block at 0x00000238DF760710, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835597} normal block at 0x00000238DF7605C0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835566} normal block at 0x00000238E1365200, 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) : {3835553} normal block at 0x00000238DF75D130, 8 bytes long.
 Data: <  &#165;&#223;8   > 00 00 A5 DF 38 02 00 00 
{3833959} normal block at 0x00000238DF75DBD0, 8 bytes long.
 Data: < &#216;t&#223;8   > 20 D8 74 DF 38 02 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x00000238DF750990, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000238DF752210, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x00000238DF7661D0, 16 bytes long.
 Data: <&#248;fv&#223;8           > F8 66 76 DF 38 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000238DF766180, 16 bytes long.
 Data: <&#208;fv&#223;8           > D0 66 76 DF 38 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000238DF760C60, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x00000238DF765E60, 16 bytes long.
 Data: <&#168;fv&#223;8           > A8 66 76 DF 38 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000238DF765C80, 16 bytes long.
 Data: < fv&#223;8           > 80 66 76 DF 38 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000238DF765E10, 16 bytes long.
 Data: <Xfv&#223;8           > 58 66 76 DF 38 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000238DF765690, 16 bytes long.
 Data: <0fv&#223;8           > 30 66 76 DF 38 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000238DF760400, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x00000238DF765FF0, 16 bytes long.
 Data: <X u&#223;8           > 58 08 75 DF 38 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000238DF760C00, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x00000238DF765FA0, 16 bytes long.
 Data: <0 u&#223;8           > 30 08 75 DF 38 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000238DF766130, 16 bytes long.
 Data: <  u&#223;8           > 08 08 75 DF 38 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000238DF7657D0, 16 bytes long.
 Data: <&#224; u&#223;8           > E0 07 75 DF 38 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000238DF765F50, 16 bytes long.
 Data: <&#184; u&#223;8           > B8 07 75 DF 38 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000238DF765A50, 16 bytes long.
 Data: <  u&#223;8           > 90 07 75 DF 38 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000238DF765F00, 16 bytes long.
 Data: <h u&#223;8           > 68 07 75 DF 38 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000238DF760F60, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x00000238DF766310, 16 bytes long.
 Data: <@ u&#223;8           > 40 07 75 DF 38 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000238DF750740, 320 bytes long.
 Data: < cv&#223;8   ` v&#223;8   > 10 63 76 DF 38 02 00 00 60 0F 76 DF 38 02 00 00 
{275} normal block at 0x00000238DF765DC0, 16 bytes long.
 Data: < fv&#223;8           > 10 66 76 DF 38 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000238DF765640, 16 bytes long.
 Data: <&#232;ev&#223;8           > E8 65 76 DF 38 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000238DF761860, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x00000238DF765CD0, 16 bytes long.
 Data: <&#192;ev&#223;8           > C0 65 76 DF 38 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000238DF761680, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x00000238DF765EB0, 16 bytes long.
 Data: < ev&#223;8           > 08 65 76 DF 38 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000238DF765B40, 16 bytes long.
 Data: <&#224;dv&#223;8           > E0 64 76 DF 38 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000238DF766040, 16 bytes long.
 Data: <&#184;dv&#223;8           > B8 64 76 DF 38 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000238DF765C30, 16 bytes long.
 Data: < dv&#223;8           > 90 64 76 DF 38 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000238DF765B90, 16 bytes long.
 Data: <hdv&#223;8           > 68 64 76 DF 38 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000238DF766090, 16 bytes long.
 Data: <@dv&#223;8           > 40 64 76 DF 38 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000238DF7659B0, 16 bytes long.
 Data: <0 v&#223;8           > 30 06 76 DF 38 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000238DF760630, 40 bytes long.
 Data: <&#176;Yv&#223;8    R6&#225;8   > B0 59 76 DF 38 02 00 00 00 52 36 E1 38 02 00 00 
{261} normal block at 0x00000238DF7654B0, 16 bytes long.
 Data: < dv&#223;8           > 20 64 76 DF 38 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000238DF765910, 16 bytes long.
 Data: <&#248;cv&#223;8           > F8 63 76 DF 38 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000238DF760DE0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x00000238DF765AF0, 16 bytes long.
 Data: <&#208;cv&#223;8           > D0 63 76 DF 38 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000238DF7663D0, 992 bytes long.
 Data: <&#240;Zv&#223;8   &#224; v&#223;8   > F0 5A 76 DF 38 02 00 00 E0 0D 76 DF 38 02 00 00 
{93} normal block at 0x00000238DF760F00, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x00000238DF75DE50, 16 bytes long.
 Data: < &#224;t&#223;8           > 80 E0 74 DF 38 02 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x00000238DF74E080, 40 bytes long.
 Data: <P&#222;u&#223;8     v&#223;8   > 50 DE 75 DF 38 02 00 00 00 0F 76 DF 38 02 00 00 
{70} normal block at 0x00000238DF75D1D0, 16 bytes long.
 Data: < &#234;k0&#246;           > 80 EA 6B 30 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000238DF75DF40, 16 bytes long.
 Data: <@&#233;k0&#246;           > 40 E9 6B 30 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000238DF75E080, 16 bytes long.
 Data: <&#248;Wh0&#246;           > F8 57 68 30 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000238DF75D310, 16 bytes long.
 Data: <&#216;Wh0&#246;           > D8 57 68 30 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000238DF75D270, 16 bytes long.
 Data: <P h0&#246;           > 50 04 68 30 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000238DF75E030, 16 bytes long.
 Data: <0 h0&#246;           > 30 04 68 30 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000238DF75D450, 16 bytes long.
 Data: <&#224; h0&#246;           > E0 02 68 30 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000238DF75DEF0, 16 bytes long.
 Data: <  h0&#246;           > 10 04 68 30 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000238DF75D9A0, 16 bytes long.
 Data: <p h0&#246;           > 70 04 68 30 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000238DF75DD60, 16 bytes long.
 Data: < &#192;f0&#246;           > 18 C0 66 30 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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