Task 38581978

Name PFKFB3_A03_A38_r0_5-QUICO_ATM_GAFF2_LOMAP_PFKFB3-1-5-RND2850_0
Workunit 31546358
Created 12 Dec 2025, 18:15:14 UTC
Sent 12 Dec 2025, 18:15:18 UTC
Report deadline 17 Dec 2025, 18:15:18 UTC
Received 13 Dec 2025, 3:20:25 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 589317
Run time 9 hours 3 min 7 sec
CPU time 8 hours 27 min 4 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 7,124.88 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 826.54 MB
Peak swap size 6.91 GB
Peak disk usage 3.70 GB

Stderr output

<core_client_version>7.20.2</core_client_version>
<![CDATA[
<stderr_txt>
19:18:06 (24788): wrapper (7.9.26016): starting
19:18:06 (24788): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A03_A38_0.pdb
QB_A03_A38_0.xml
QB_A03_A38_equil.pdb
QB_A03_A38.inpcrd
QB_A03_A38_input.yaml
QB_A03_A38_mdlambda.pdb
QB_A03_A38_min.pdb
QB_A03_A38_npt.pdb
QB_A03_A38.pdb
QB_A03_A38.prmtop
QB_A03_A38_sys.xml
QB_A03_A38_therm.pdb
run.bat
run.sh
19:18:11 (24788): Library/usr/bin/tar.exe exited; CPU time 0.000000
19:18:11 (24788): 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\12\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\12\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
04:18:57 (24788): C:/Windows/system32/cmd.exe exited; CPU time 30424.687500
04:18:57 (24788): called boinc_finish(0)
0 bytes in 0 Free Blocks.
538 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: 466788111 bytes.
Dumping objects ->
{3835541} normal block at 0x0000029DD03C9030, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835530} normal block at 0x0000029DD03C9B90, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835519} normal block at 0x0000029DD03C9340, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835508} normal block at 0x0000029DD03C95E0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835497} normal block at 0x0000029DD03C8F50, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835466} normal block at 0x0000029DD2948E20, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835455} normal block at 0x0000029DD03FD9E0, 141 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) : {3835452} normal block at 0x0000029DD039D860, 8 bytes long.
 Data: <  5&#208;    > 00 00 35 D0 9D 02 00 00 
{3834696} normal block at 0x0000029DD03FD1C0, 141 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 0x0000029DD039D900, 8 bytes long.
 Data: <p&#231;&#133;&#210;    > 70 E7 85 D2 9D 02 00 00 
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x0000029DD0391280, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x0000029DD0398FC0, 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 0x0000029DD03A5F20, 16 bytes long.
 Data: <&#200;k:&#208;            > C8 6B 3A D0 9D 02 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x0000029DD03A6600, 16 bytes long.
 Data: <&#160;k:&#208;            > A0 6B 3A D0 9D 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000029DD039FC50, 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 0x0000029DD03A5BB0, 16 bytes long.
 Data: <xk:&#208;            > 78 6B 3A D0 9D 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000029DD03A5ED0, 16 bytes long.
 Data: <Pk:&#208;            > 50 6B 3A D0 9D 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000029DD03A6830, 16 bytes long.
 Data: <(k:&#208;            > 28 6B 3A D0 9D 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000029DD03A5D40, 16 bytes long.
 Data: < k:&#208;            > 00 6B 3A D0 9D 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000029DD03A2470, 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 0x0000029DD03A5E30, 16 bytes long.
 Data: <X 9&#208;            > 58 1A 39 D0 9D 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000029DD03A08B0, 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 0x0000029DD03A64C0, 16 bytes long.
 Data: <0 9&#208;            > 30 1A 39 D0 9D 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000029DD03A6330, 16 bytes long.
 Data: <  9&#208;            > 08 1A 39 D0 9D 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000029DD03A67E0, 16 bytes long.
 Data: <&#224; 9&#208;            > E0 19 39 D0 9D 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000029DD03A6060, 16 bytes long.
 Data: <&#184; 9&#208;            > B8 19 39 D0 9D 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000029DD03A6740, 16 bytes long.
 Data: <  9&#208;            > 90 19 39 D0 9D 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000029DD03A62E0, 16 bytes long.
 Data: <h 9&#208;            > 68 19 39 D0 9D 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000029DD03A03D0, 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 0x0000029DD03A6650, 16 bytes long.
 Data: <@ 9&#208;            > 40 19 39 D0 9D 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000029DD0391940, 320 bytes long.
 Data: <Pf:&#208;    &#208; :&#208;    > 50 66 3A D0 9D 02 00 00 D0 03 3A D0 9D 02 00 00 
{280} normal block at 0x0000029DD03A6420, 16 bytes long.
 Data: <&#224;j:&#208;            > E0 6A 3A D0 9D 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000029DD03A5E80, 16 bytes long.
 Data: <&#184;j:&#208;            > B8 6A 3A D0 9D 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000029DD039FBF0, 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 0x0000029DD03A6240, 16 bytes long.
 Data: < j:&#208;            > 90 6A 3A D0 9D 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000029DD03A0610, 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 0x0000029DD03A63D0, 16 bytes long.
 Data: <&#216;i:&#208;            > D8 69 3A D0 9D 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000029DD03A5980, 16 bytes long.
 Data: <&#176;i:&#208;            > B0 69 3A D0 9D 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000029DD03A6290, 16 bytes long.
 Data: < i:&#208;            > 88 69 3A D0 9D 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000029DD03A6380, 16 bytes long.
 Data: <`i:&#208;            > 60 69 3A D0 9D 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000029DD03A5B60, 16 bytes long.
 Data: <8i:&#208;            > 38 69 3A D0 9D 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000029DD03A5C50, 16 bytes long.
 Data: < i:&#208;            > 10 69 3A D0 9D 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000029DD03A61F0, 16 bytes long.
 Data: <`!:&#208;            > 60 21 3A D0 9D 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000029DD03A2160, 40 bytes long.
 Data: <&#240;a:&#208;     &#142;&#148;&#210;    > F0 61 3A D0 9D 02 00 00 20 8E 94 D2 9D 02 00 00 
{266} normal block at 0x0000029DD03A5A70, 16 bytes long.
 Data: <&#240;h:&#208;            > F0 68 3A D0 9D 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000029DD03A6560, 16 bytes long.
 Data: <&#200;h:&#208;            > C8 68 3A D0 9D 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000029DD03A0430, 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 0x0000029DD03A5CA0, 16 bytes long.
 Data: <&#160;h:&#208;            > A0 68 3A D0 9D 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000029DD03A68A0, 992 bytes long.
 Data: <&#160;\:&#208;    0 :&#208;    > A0 5C 3A D0 9D 02 00 00 30 04 3A D0 9D 02 00 00 
{98} normal block at 0x0000029DD039FFB0, 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 0x0000029DD039E440, 16 bytes long.
 Data: <0&:&#208;            > 30 26 3A D0 9D 02 00 00 00 00 00 00 00 00 00 00 
{96} normal block at 0x0000029DD03A2630, 40 bytes long.
 Data: <@&#228;9&#208;    &#176;&#255;9&#208;    > 40 E4 39 D0 9D 02 00 00 B0 FF 39 D0 9D 02 00 00 
{75} normal block at 0x0000029DD039DBD0, 16 bytes long.
 Data: < &#234;	3&#246;           > 80 EA 09 33 F6 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x0000029DD039E3F0, 16 bytes long.
 Data: <@&#233;	3&#246;           > 40 E9 09 33 F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x0000029DD039DDB0, 16 bytes long.
 Data: <&#248;W 3&#246;           > F8 57 06 33 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000029DD039E120, 16 bytes long.
 Data: <&#216;W 3&#246;           > D8 57 06 33 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000029DD039D9F0, 16 bytes long.
 Data: <P  3&#246;           > 50 04 06 33 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000029DD039DA40, 16 bytes long.
 Data: <0  3&#246;           > 30 04 06 33 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000029DD039D810, 16 bytes long.
 Data: <&#224;  3&#246;           > E0 02 06 33 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000029DD039D720, 16 bytes long.
 Data: <   3&#246;           > 10 04 06 33 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000029DD039E620, 16 bytes long.
 Data: <p  3&#246;           > 70 04 06 33 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000029DD039DEF0, 16 bytes long.
 Data: < &#192; 3&#246;           > 18 C0 04 33 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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