Task 38583413

Name PFKFB3_A27_A11_r0_3-QUICO_ATM_GAFF2_LOMAP_PFKFB3-4-5-RND6912_0
Workunit 31547549
Created 14 Dec 2025, 4:16:32 UTC
Sent 14 Dec 2025, 4:16:37 UTC
Report deadline 19 Dec 2025, 4:16:37 UTC
Received 14 Dec 2025, 12:31:27 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 644366
Run time 8 hours 8 min 25 sec
CPU time 4 hours 44 min 30 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 811.33 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>
05:18:22 (27556): wrapper (7.9.26016): starting
05:18:22 (27556): 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
05:18:24 (27556): Library/usr/bin/tar.exe exited; CPU time 0.031250
05:18:24 (27556): 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
13:25:40 (27556): C:/Windows/system32/cmd.exe exited; CPU time 17070.765625
13:25:40 (27556): 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: 519154323 bytes.
Dumping objects ->
{3835623} normal block at 0x0000019A1F42E130, 64 bytes long.
 Data: <PATH=E:\Programm> 50 41 54 48 3D 45 3A 5C 50 72 6F 67 72 61 6D 6D 
{3835612} normal block at 0x0000019A1F3DE920, 48 bytes long.
 Data: <HOME=E:\Programm> 48 4F 4D 45 3D 45 3A 5C 50 72 6F 67 72 61 6D 6D 
{3835601} normal block at 0x0000019A1F3DE300, 48 bytes long.
 Data: <TMP=E:\Programme> 54 4D 50 3D 45 3A 5C 50 72 6F 67 72 61 6D 6D 65 
{3835590} normal block at 0x0000019A1F3DE290, 48 bytes long.
 Data: <TEMP=E:\Programm> 54 45 4D 50 3D 45 3A 5C 50 72 6F 67 72 61 6D 6D 
{3835579} normal block at 0x0000019A1D696790, 48 bytes long.
 Data: <TMPDIR=E:\Progra> 54 4D 50 44 49 52 3D 45 3A 5C 50 72 6F 67 72 61 
{3835548} normal block at 0x0000019A1F42CDB0, 64 bytes long.
 Data: <PATH=E:\Programm> 50 41 54 48 3D 45 3A 5C 50 72 6F 67 72 61 6D 6D 
{3835537} normal block at 0x0000019A1F4408C0, 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 0x0000019A1D68D9A0, 8 bytes long.
 Data: <  &#185; &#154;   > 00 00 B9 1D 9A 01 00 00 
{3834727} normal block at 0x0000019A1F441260, 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 0x0000019A1D68E210, 8 bytes long.
 Data: <`iK &#154;   > 60 69 4B 1F 9A 01 00 00 
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x0000019A1D681FA0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x0000019A1D67F000, 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 0x0000019A1D696D30, 16 bytes long.
 Data: <x i &#154;           > 78 7F 69 1D 9A 01 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x0000019A1D697410, 16 bytes long.
 Data: <P i &#154;           > 50 7F 69 1D 9A 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000019A1D68FF60, 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 0x0000019A1D6970A0, 16 bytes long.
 Data: <( i &#154;           > 28 7F 69 1D 9A 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000019A1D697050, 16 bytes long.
 Data: <  i &#154;           > 00 7F 69 1D 9A 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000019A1D697B90, 16 bytes long.
 Data: <&#216;~i &#154;           > D8 7E 69 1D 9A 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000019A1D697690, 16 bytes long.
 Data: <&#176;~i &#154;           > B0 7E 69 1D 9A 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000019A1D696A30, 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 0x0000019A1D697000, 16 bytes long.
 Data: <h h &#154;           > 68 19 68 1D 9A 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000019A1D68FD80, 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 0x0000019A1D696D80, 16 bytes long.
 Data: <@ h &#154;           > 40 19 68 1D 9A 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000019A1D696CE0, 16 bytes long.
 Data: <  h &#154;           > 18 19 68 1D 9A 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000019A1D697140, 16 bytes long.
 Data: <&#240; h &#154;           > F0 18 68 1D 9A 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000019A1D697910, 16 bytes long.
 Data: <&#200; h &#154;           > C8 18 68 1D 9A 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000019A1D697640, 16 bytes long.
 Data: <&#160; h &#154;           > A0 18 68 1D 9A 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000019A1D6973C0, 16 bytes long.
 Data: <x h &#154;           > 78 18 68 1D 9A 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000019A1D6904A0, 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 0x0000019A1D6971E0, 16 bytes long.
 Data: <P h &#154;           > 50 18 68 1D 9A 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000019A1D681850, 320 bytes long.
 Data: <&#224;qi &#154;   &#160; i &#154;   > E0 71 69 1D 9A 01 00 00 A0 04 69 1D 9A 01 00 00 
{280} normal block at 0x0000019A1D696DD0, 16 bytes long.
 Data: < ~i &#154;           > 90 7E 69 1D 9A 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000019A1D697190, 16 bytes long.
 Data: <h~i &#154;           > 68 7E 69 1D 9A 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000019A1D68FD20, 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 0x0000019A1D696C90, 16 bytes long.
 Data: <@~i &#154;           > 40 7E 69 1D 9A 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000019A1D6900E0, 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 0x0000019A1D697460, 16 bytes long.
 Data: < }i &#154;           > 88 7D 69 1D 9A 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000019A1D697A50, 16 bytes long.
 Data: <`}i &#154;           > 60 7D 69 1D 9A 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000019A1D697280, 16 bytes long.
 Data: <8}i &#154;           > 38 7D 69 1D 9A 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000019A1D6975F0, 16 bytes long.
 Data: < }i &#154;           > 10 7D 69 1D 9A 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000019A1D697A00, 16 bytes long.
 Data: <&#232;|i &#154;           > E8 7C 69 1D 9A 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000019A1D696E70, 16 bytes long.
 Data: <&#192;|i &#154;           > C0 7C 69 1D 9A 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000019A1D696F10, 16 bytes long.
 Data: <phi &#154;           > 70 68 69 1D 9A 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000019A1D696870, 40 bytes long.
 Data: < oi &#154;   &#176;&#205;B &#154;   > 10 6F 69 1D 9A 01 00 00 B0 CD 42 1F 9A 01 00 00 
{266} normal block at 0x0000019A1D697370, 16 bytes long.
 Data: <&#160;|i &#154;           > A0 7C 69 1D 9A 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000019A1D6970F0, 16 bytes long.
 Data: <x|i &#154;           > 78 7C 69 1D 9A 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000019A1D6901A0, 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 0x0000019A1D697550, 16 bytes long.
 Data: <P|i &#154;           > 50 7C 69 1D 9A 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000019A1D697C50, 992 bytes long.
 Data: <Pui &#154;   &#160; i &#154;   > 50 75 69 1D 9A 01 00 00 A0 01 69 1D 9A 01 00 00 
{98} normal block at 0x0000019A1D68FF00, 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 0x0000019A1D68D810, 16 bytes long.
 Data: <&#240;di &#154;           > F0 64 69 1D 9A 01 00 00 00 00 00 00 00 00 00 00 
{96} normal block at 0x0000019A1D6964F0, 40 bytes long.
 Data: < &#216;h &#154;    &#255;h &#154;   > 10 D8 68 1D 9A 01 00 00 00 FF 68 1D 9A 01 00 00 
{75} normal block at 0x0000019A1D68D7C0, 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 0x0000019A1D68DD10, 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 0x0000019A1D68E080, 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 0x0000019A1D68E350, 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 0x0000019A1D68DF40, 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 0x0000019A1D68E300, 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 0x0000019A1D68DBD0, 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 0x0000019A1D68D8B0, 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 0x0000019A1D68E260, 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 0x0000019A1D68DE00, 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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