Task 38583205

Name PFKFB3_A27_A11_r0_3-QUICO_ATM_GAFF2_LOMAP_PFKFB3-3-5-RND6912_0
Workunit 31547376
Created 13 Dec 2025, 22:23:37 UTC
Sent 13 Dec 2025, 22:23:41 UTC
Report deadline 18 Dec 2025, 22:23:41 UTC
Received 14 Dec 2025, 4:16:20 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 644366
Run time 5 hours 46 min 20 sec
CPU time 4 hours 3 min 10 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 50,498.51 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 815.13 MB
Peak swap size 13.16 GB
Peak disk usage 3.70 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
23:25:25 (36280): wrapper (7.9.26016): starting
23:25:25 (36280): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A11_0.pdb
QB_A27_A11_0.xml
QB_A27_A11_equil.pdb
QB_A27_A11.inpcrd
QB_A27_A11_input.yaml
QB_A27_A11_mdlambda.pdb
QB_A27_A11_min.pdb
QB_A27_A11_npt.pdb
QB_A27_A11.pdb
QB_A27_A11.prmtop
QB_A27_A11_sys.xml
QB_A27_A11_therm.pdb
run.bat
run.sh
23:25:29 (36280): Library/usr/bin/tar.exe exited; CPU time 0.015625
23:25:29 (36280): 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 'E:\Programme\Boinc_Data\slots\30\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 'E:\Programme\Boinc_Data\slots\30\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
05:10:42 (36280): C:/Windows/system32/cmd.exe exited; CPU time 14590.843750
05:10:42 (36280): called boinc_finish(0)
0 bytes in 0 Free Blocks.
476 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: 305034173 bytes.
Dumping objects ->
{3835624} normal block at 0x000002388D388D10, 64 bytes long.
 Data: <PATH=E:\Programm> 50 41 54 48 3D 45 3A 5C 50 72 6F 67 72 61 6D 6D 
{3835613} normal block at 0x000002388D33DB20, 48 bytes long.
 Data: <HOME=E:\Programm> 48 4F 4D 45 3D 45 3A 5C 50 72 6F 67 72 61 6D 6D 
{3835602} normal block at 0x000002388D33D9D0, 48 bytes long.
 Data: <TMP=E:\Programme> 54 4D 50 3D 45 3A 5C 50 72 6F 67 72 61 6D 6D 65 
{3835591} normal block at 0x000002388D33D3B0, 48 bytes long.
 Data: <TEMP=E:\Programm> 54 45 4D 50 3D 45 3A 5C 50 72 6F 67 72 61 6D 6D 
{3835580} normal block at 0x000002388D33D6C0, 48 bytes long.
 Data: <TMPDIR=E:\Progra> 54 4D 50 44 49 52 3D 45 3A 5C 50 72 6F 67 72 61 
{3835549} normal block at 0x000002388D387810, 64 bytes long.
 Data: <PATH=E:\Programm> 50 41 54 48 3D 45 3A 5C 50 72 6F 67 72 61 6D 6D 
{3835538} normal block at 0x000002388D3A02D0, 102 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) : {3835534} normal block at 0x000002388B65DA90, 8 bytes long.
 Data: <  a&#139;8   > 00 00 61 8B 38 02 00 00 
{3834727} normal block at 0x000002388D3A0010, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833969} normal block at 0x000002388B65DA40, 8 bytes long.
 Data: < Xf&#139;8   > 90 58 66 8B 38 02 00 00 
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x000002388B651AB0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x000002388B651E40, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{300} normal block at 0x000002388B666DD0, 16 bytes long.
 Data: <&#168;rf&#139;8           > A8 72 66 8B 38 02 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000002388B666D30, 16 bytes long.
 Data: < rf&#139;8           > 80 72 66 8B 38 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000002388B65FED0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{297} normal block at 0x000002388B666F10, 16 bytes long.
 Data: <Xrf&#139;8           > 58 72 66 8B 38 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000002388B666C90, 16 bytes long.
 Data: <0rf&#139;8           > 30 72 66 8B 38 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002388B666100, 16 bytes long.
 Data: < rf&#139;8           > 08 72 66 8B 38 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002388B6665B0, 16 bytes long.
 Data: <&#224;qf&#139;8           > E0 71 66 8B 38 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002388B664370, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{292} normal block at 0x000002388B666150, 16 bytes long.
 Data: < &#242;d&#139;8           > 98 F2 64 8B 38 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002388B65FD50, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{290} normal block at 0x000002388B666560, 16 bytes long.
 Data: <p&#242;d&#139;8           > 70 F2 64 8B 38 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002388B666420, 16 bytes long.
 Data: <H&#242;d&#139;8           > 48 F2 64 8B 38 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002388B6663D0, 16 bytes long.
 Data: < &#242;d&#139;8           > 20 F2 64 8B 38 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002388B666380, 16 bytes long.
 Data: <&#248;&#241;d&#139;8           > F8 F1 64 8B 38 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002388B666BA0, 16 bytes long.
 Data: <&#208;&#241;d&#139;8           > D0 F1 64 8B 38 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002388B666B50, 16 bytes long.
 Data: <&#168;&#241;d&#139;8           > A8 F1 64 8B 38 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002388B660290, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{282} normal block at 0x000002388B6669C0, 16 bytes long.
 Data: < &#241;d&#139;8           > 80 F1 64 8B 38 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002388B64F180, 320 bytes long.
 Data: <&#192;if&#139;8     f&#139;8   > C0 69 66 8B 38 02 00 00 90 02 66 8B 38 02 00 00 
{280} normal block at 0x000002388B666AB0, 16 bytes long.
 Data: <&#192;qf&#139;8           > C0 71 66 8B 38 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002388B666E20, 16 bytes long.
 Data: < qf&#139;8           > 98 71 66 8B 38 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002388B660830, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{277} normal block at 0x000002388B666330, 16 bytes long.
 Data: <pqf&#139;8           > 70 71 66 8B 38 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002388B65FC30, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{275} normal block at 0x000002388B666A60, 16 bytes long.
 Data: <&#184;pf&#139;8           > B8 70 66 8B 38 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002388B666880, 16 bytes long.
 Data: < pf&#139;8           > 90 70 66 8B 38 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002388B6662E0, 16 bytes long.
 Data: <hpf&#139;8           > 68 70 66 8B 38 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002388B666790, 16 bytes long.
 Data: <@pf&#139;8           > 40 70 66 8B 38 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002388B666C40, 16 bytes long.
 Data: < pf&#139;8           > 18 70 66 8B 38 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002388B666A10, 16 bytes long.
 Data: <&#240;of&#139;8           > F0 6F 66 8B 38 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002388B666CE0, 16 bytes long.
 Data: <`Gf&#139;8           > 60 47 66 8B 38 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002388B664760, 40 bytes long.
 Data: <&#224;lf&#139;8    x8 8   > E0 6C 66 8B 38 02 00 00 10 78 38 8D 38 02 00 00 
{266} normal block at 0x000002388B666BF0, 16 bytes long.
 Data: <&#208;of&#139;8           > D0 6F 66 8B 38 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002388B666B00, 16 bytes long.
 Data: <&#168;of&#139;8           > A8 6F 66 8B 38 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002388B65FBD0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{263} normal block at 0x000002388B6661F0, 16 bytes long.
 Data: < of&#139;8           > 80 6F 66 8B 38 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002388B666F80, 992 bytes long.
 Data: <&#240;af&#139;8   &#208;&#251;e&#139;8   > F0 61 66 8B 38 02 00 00 D0 FB 65 8B 38 02 00 00 
{98} normal block at 0x000002388B65FB70, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{97} normal block at 0x000002388B65E3F0, 16 bytes long.
 Data: < Ff&#139;8           > 80 46 66 8B 38 02 00 00 00 00 00 00 00 00 00 00 
{96} normal block at 0x000002388B664680, 40 bytes long.
 Data: <&#240;&#227;e&#139;8   p&#251;e&#139;8   > F0 E3 65 8B 38 02 00 00 70 FB 65 8B 38 02 00 00 
{75} normal block at 0x000002388B65DC70, 16 bytes long.
 Data: < &#234;s]&#246;           > 80 EA 73 5D F6 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x000002388B65E030, 16 bytes long.
 Data: <@&#233;s]&#246;           > 40 E9 73 5D F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000002388B65DFE0, 16 bytes long.
 Data: <&#248;Wp]&#246;           > F8 57 70 5D F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000002388B65DEF0, 16 bytes long.
 Data: <&#216;Wp]&#246;           > D8 57 70 5D F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000002388B65DD60, 16 bytes long.
 Data: <P p]&#246;           > 50 04 70 5D F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002388B65DF90, 16 bytes long.
 Data: <0 p]&#246;           > 30 04 70 5D F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002388B65D9F0, 16 bytes long.
 Data: <&#224; p]&#246;           > E0 02 70 5D F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002388B65DBD0, 16 bytes long.
 Data: <  p]&#246;           > 10 04 70 5D F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002388B65E300, 16 bytes long.
 Data: <p p]&#246;           > 70 04 70 5D F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002388B65DF40, 16 bytes long.
 Data: < &#192;n]&#246;           > 18 C0 6E 5D F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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