Task 38582961

Name PFKFB3_A18_A26_r0_1-QUICO_ATM_GAFF2_LOMAP_PFKFB3-1-5-RND5899_0
Workunit 31547181
Created 13 Dec 2025, 15:54:52 UTC
Sent 13 Dec 2025, 15:54:57 UTC
Report deadline 18 Dec 2025, 15:54:57 UTC
Received 13 Dec 2025, 23:11:18 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 639495
Run time 4 hours 30 min 7 sec
CPU time 4 hours 30 min 7 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,519.59 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 764.25 MB
Peak swap size 10.18 GB
Peak disk usage 3.68 GB

Stderr output

<core_client_version>8.0.4</core_client_version>
<![CDATA[
<stderr_txt>
19:45:39 (16044): wrapper (7.9.26016): starting
19:45:39 (16044): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A18_A26_0.pdb
QB_A18_A26_0.xml
QB_A18_A26_equil.pdb
QB_A18_A26.inpcrd
QB_A18_A26_input.yaml
QB_A18_A26_mdlambda.pdb
QB_A18_A26_min.pdb
QB_A18_A26_npt.pdb
QB_A18_A26.pdb
QB_A18_A26.prmtop
QB_A18_A26_sys.xml
QB_A18_A26_therm.pdb
run.bat
run.sh
19:45:41 (16044): Library/usr/bin/tar.exe exited; CPU time 0.000000
19:45:41 (16044): 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 'X:\BOINC_Data\02_9002\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 'X:\BOINC_Data\02_9002\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
00:05:39 (16044): C:/Windows/system32/cmd.exe exited; CPU time 16207.296875
00:05:39 (16044): called boinc_finish(0)
0 bytes in 0 Free Blocks.
646 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: 297563597 bytes.
Dumping objects ->
{3835649} normal block at 0x0000028FF5D6CB30, 48 bytes long.
 Data: <PATH=X:\BOINC_DA> 50 41 54 48 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835638} normal block at 0x0000028FF5D6CBA0, 48 bytes long.
 Data: <HOME=X:\BOINC_DA> 48 4F 4D 45 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835627} normal block at 0x0000028FF4134FE0, 48 bytes long.
 Data: <TMP=X:\BOINC_DAT> 54 4D 50 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 54 
{3835616} normal block at 0x0000028FF4134E20, 48 bytes long.
 Data: <TEMP=X:\BOINC_DA> 54 45 4D 50 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835605} normal block at 0x0000028FF4134DB0, 48 bytes long.
 Data: <TMPDIR=X:\BOINC_> 54 4D 50 44 49 52 3D 58 3A 5C 42 4F 49 4E 43 5F 
{3835574} normal block at 0x0000028FF5DB9000, 64 bytes long.
 Data: <PATH=X:\BOINC_DA> 50 41 54 48 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835563} normal block at 0x0000028FF5DC80E0, 195 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) : {3835560} normal block at 0x0000028FF412D4E0, 8 bytes long.
 Data: <  &#170;&#245;    > 00 00 AA F5 8F 02 00 00 
{3834733} normal block at 0x0000028FF5DC95E0, 195 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833955} normal block at 0x0000028FF412D6C0, 8 bytes long.
 Data: <p&#235;&#204;&#245;    > 70 EB CC F5 8F 02 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x0000028FF4121BE0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000028FF411ED30, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{293} normal block at 0x0000028FF41363C0, 16 bytes long.
 Data: <Hh &#244;            > 48 68 13 F4 8F 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000028FF4136230, 16 bytes long.
 Data: < h &#244;            > 20 68 13 F4 8F 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000028FF4131450, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{290} normal block at 0x0000028FF4135A10, 16 bytes long.
 Data: <&#248;g &#244;            > F8 67 13 F4 8F 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000028FF41359C0, 16 bytes long.
 Data: <&#208;g &#244;            > D0 67 13 F4 8F 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000028FF4135B50, 16 bytes long.
 Data: <&#168;g &#244;            > A8 67 13 F4 8F 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000028FF41361E0, 16 bytes long.
 Data: < g &#244;            > 80 67 13 F4 8F 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000028FF4134E90, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{285} normal block at 0x0000028FF4135C90, 16 bytes long.
 Data: <x  &#244;            > 78 02 12 F4 8F 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000028FF4130EB0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{283} normal block at 0x0000028FF4135C40, 16 bytes long.
 Data: <P  &#244;            > 50 02 12 F4 8F 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000028FF4135740, 16 bytes long.
 Data: <(  &#244;            > 28 02 12 F4 8F 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000028FF4135880, 16 bytes long.
 Data: <   &#244;            > 00 02 12 F4 8F 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000028FF4135B00, 16 bytes long.
 Data: <&#216;  &#244;            > D8 01 12 F4 8F 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000028FF4136000, 16 bytes long.
 Data: <&#176;  &#244;            > B0 01 12 F4 8F 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000028FF4135970, 16 bytes long.
 Data: <   &#244;            > 88 01 12 F4 8F 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000028FF4131630, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{275} normal block at 0x0000028FF4135FB0, 16 bytes long.
 Data: <`  &#244;            > 60 01 12 F4 8F 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000028FF4120160, 320 bytes long.
 Data: <&#176;_ &#244;    0  &#244;    > B0 5F 13 F4 8F 02 00 00 30 16 13 F4 8F 02 00 00 
{273} normal block at 0x0000028FF41356F0, 16 bytes long.
 Data: <`g &#244;            > 60 67 13 F4 8F 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000028FF4135BF0, 16 bytes long.
 Data: <8g &#244;            > 38 67 13 F4 8F 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000028FF4130C70, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{270} normal block at 0x0000028FF4135CE0, 16 bytes long.
 Data: < g &#244;            > 10 67 13 F4 8F 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000028FF4130F70, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{268} normal block at 0x0000028FF41364B0, 16 bytes long.
 Data: <Xf &#244;            > 58 66 13 F4 8F 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000028FF4136320, 16 bytes long.
 Data: <0f &#244;            > 30 66 13 F4 8F 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000028FF4136370, 16 bytes long.
 Data: < f &#244;            > 08 66 13 F4 8F 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000028FF4136140, 16 bytes long.
 Data: <&#224;e &#244;            > E0 65 13 F4 8F 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000028FF4135830, 16 bytes long.
 Data: <&#184;e &#244;            > B8 65 13 F4 8F 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000028FF4135AB0, 16 bytes long.
 Data: < e &#244;            > 90 65 13 F4 8F 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000028FF4135920, 16 bytes long.
 Data: < O &#244;            > 00 4F 13 F4 8F 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000028FF4134F00, 40 bytes long.
 Data: < Y &#244;      &#219;&#245;    > 20 59 13 F4 8F 02 00 00 00 90 DB F5 8F 02 00 00 
{259} normal block at 0x0000028FF4135F60, 16 bytes long.
 Data: <pe &#244;            > 70 65 13 F4 8F 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000028FF41356A0, 16 bytes long.
 Data: <He &#244;            > 48 65 13 F4 8F 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000028FF41310F0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{256} normal block at 0x0000028FF4135790, 16 bytes long.
 Data: < e &#244;            > 20 65 13 F4 8F 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000028FF4136520, 992 bytes long.
 Data: < W &#244;    &#240;  &#244;    > 90 57 13 F4 8F 02 00 00 F0 10 13 F4 8F 02 00 00 
{91} normal block at 0x0000028FF4131030, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{90} normal block at 0x0000028FF412DD50, 16 bytes long.
 Data: < &#255; &#244;            > 20 FF 11 F4 8F 02 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x0000028FF411FF20, 40 bytes long.
 Data: <P&#221; &#244;    0  &#244;    > 50 DD 12 F4 8F 02 00 00 30 10 13 F4 8F 02 00 00 
{68} normal block at 0x0000028FF412DBC0, 16 bytes long.
 Data: < &#234;&#180; &#247;           > 80 EA B4 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000028FF412D490, 16 bytes long.
 Data: <@&#233;&#180; &#247;           > 40 E9 B4 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000028FF412D3F0, 16 bytes long.
 Data: <&#248;W&#177; &#247;           > F8 57 B1 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000028FF412DC60, 16 bytes long.
 Data: <&#216;W&#177; &#247;           > D8 57 B1 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000028FF412CE00, 16 bytes long.
 Data: <P &#177; &#247;           > 50 04 B1 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000028FF412DD00, 16 bytes long.
 Data: <0 &#177; &#247;           > 30 04 B1 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000028FF412DB70, 16 bytes long.
 Data: <&#224; &#177; &#247;           > E0 02 B1 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000028FF412DB20, 16 bytes long.
 Data: <  &#177; &#247;           > 10 04 B1 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000028FF412DA80, 16 bytes long.
 Data: <p &#177; &#247;           > 70 04 B1 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000028FF412D300, 16 bytes long.
 Data: < &#192;&#175; &#247;           > 18 C0 AF 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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