Task 38583265

Name PFKFB3_A18_A36_r0_1-QUICO_ATM_GAFF2_LOMAP_PFKFB3-2-5-RND0833_0
Workunit 31547428
Created 14 Dec 2025, 0:01:54 UTC
Sent 14 Dec 2025, 0:02:00 UTC
Report deadline 19 Dec 2025, 0:02:00 UTC
Received 15 Dec 2025, 0:22:56 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 623084
Run time 14 hours 40 min 52 sec
CPU time 14 hours 39 min 10 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 2,507.63 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 839.78 MB
Peak swap size 12.90 GB
Peak disk usage 3.69 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
18:38:26 (21088): wrapper (7.9.26016): starting
18:38:26 (21088): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A18_A36_0.pdb
QB_A18_A36_0.xml
QB_A18_A36_equil.pdb
QB_A18_A36.inpcrd
QB_A18_A36_input.yaml
QB_A18_A36_mdlambda.pdb
QB_A18_A36_min.pdb
QB_A18_A36_npt.pdb
QB_A18_A36.pdb
QB_A18_A36.prmtop
QB_A18_A36_sys.xml
QB_A18_A36_therm.pdb
run.bat
run.sh
18:38:28 (21088): Library/usr/bin/tar.exe exited; CPU time 0.000000
18:38:28 (21088): 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\34\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\34\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
09:18:21 (21088): C:/Windows/system32/cmd.exe exited; CPU time 52750.125000
09:18:21 (21088): called boinc_finish(0)
0 bytes in 0 Free Blocks.
464 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: 917937789 bytes.
Dumping objects ->
{3835584} normal block at 0x000001FE584D9A40, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835573} normal block at 0x000001FE584DA0D0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835562} normal block at 0x000001FE584DA220, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835551} normal block at 0x000001FE584D96C0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835540} normal block at 0x000001FE584DA370, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835509} normal block at 0x000001FE5A594F00, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835498} normal block at 0x000001FE5A5AEF50, 104 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) : {3835495} normal block at 0x000001FE584ADBD0, 8 bytes long.
 Data: <  FX    > 00 00 46 58 FE 01 00 00 
{3834781} normal block at 0x000001FE5A5AF790, 104 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3834089} normal block at 0x000001FE584ADD60, 8 bytes long.
 Data: <&#208; JZ    > D0 E5 4A 5A FE 01 00 00 
..\zip\boinc_zip.cpp(122) : {320} normal block at 0x000001FE584A1400, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{305} normal block at 0x000001FE584A2030, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{304} normal block at 0x000001FE584B6D00, 16 bytes long.
 Data: < tKX            > F8 74 4B 58 FE 01 00 00 00 00 00 00 00 00 00 00 
{303} normal block at 0x000001FE584B6940, 16 bytes long.
 Data: <&#208;tKX            > D0 74 4B 58 FE 01 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x000001FE584B0370, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{301} normal block at 0x000001FE584B7160, 16 bytes long.
 Data: <&#168;tKX            > A8 74 4B 58 FE 01 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000001FE584B68A0, 16 bytes long.
 Data: < tKX            > 80 74 4B 58 FE 01 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000001FE584B6CB0, 16 bytes long.
 Data: <XtKX            > 58 74 4B 58 FE 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001FE584B6440, 16 bytes long.
 Data: <0tKX            > 30 74 4B 58 FE 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001FE584B45C0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{296} normal block at 0x000001FE584B63A0, 16 bytes long.
 Data: < &#186;IX            > E8 BA 49 58 FE 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001FE584B0310, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{294} normal block at 0x000001FE584B6A80, 16 bytes long.
 Data: <&#192;&#186;IX            > C0 BA 49 58 FE 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001FE584B6D50, 16 bytes long.
 Data: < &#186;IX            > 98 BA 49 58 FE 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001FE584B7020, 16 bytes long.
 Data: <p&#186;IX            > 70 BA 49 58 FE 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001FE584B6850, 16 bytes long.
 Data: <H&#186;IX            > 48 BA 49 58 FE 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001FE584B6800, 16 bytes long.
 Data: < &#186;IX            > 20 BA 49 58 FE 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001FE584B6C10, 16 bytes long.
 Data: < &#185;IX            > F8 B9 49 58 FE 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001FE584B05B0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{286} normal block at 0x000001FE584B63F0, 16 bytes long.
 Data: <&#208;&#185;IX            > D0 B9 49 58 FE 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001FE5849B9D0, 320 bytes long.
 Data: < cKX    &#176; KX    > F0 63 4B 58 FE 01 00 00 B0 05 4B 58 FE 01 00 00 
{284} normal block at 0x000001FE584B67B0, 16 bytes long.
 Data: < tKX            > 10 74 4B 58 FE 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001FE584B6760, 16 bytes long.
 Data: < sKX            > E8 73 4B 58 FE 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001FE584B0670, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{281} normal block at 0x000001FE584B6FD0, 16 bytes long.
 Data: <&#192;sKX            > C0 73 4B 58 FE 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001FE584B0250, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{279} normal block at 0x000001FE584B65D0, 16 bytes long.
 Data: < sKX            > 08 73 4B 58 FE 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001FE584B7110, 16 bytes long.
 Data: < rKX            > E0 72 4B 58 FE 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001FE584B66C0, 16 bytes long.
 Data: <&#184;rKX            > B8 72 4B 58 FE 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001FE584B70C0, 16 bytes long.
 Data: < rKX            > 90 72 4B 58 FE 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001FE584B6F80, 16 bytes long.
 Data: <hrKX            > 68 72 4B 58 FE 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001FE584B6E40, 16 bytes long.
 Data: <@rKX            > 40 72 4B 58 FE 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001FE584B6DF0, 16 bytes long.
 Data: <0FKX            > 30 46 4B 58 FE 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001FE584B4630, 40 bytes long.
 Data: < mKX     OYZ    > F0 6D 4B 58 FE 01 00 00 00 4F 59 5A FE 01 00 00 
{270} normal block at 0x000001FE584B6F30, 16 bytes long.
 Data: < rKX            > 20 72 4B 58 FE 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001FE584B6E90, 16 bytes long.
 Data: < qKX            > F8 71 4B 58 FE 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001FE584B0DF0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{267} normal block at 0x000001FE584B69E0, 16 bytes long.
 Data: <&#208;qKX            > D0 71 4B 58 FE 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001FE584B71D0, 992 bytes long.
 Data: < iKX      KX    > E0 69 4B 58 FE 01 00 00 F0 0D 4B 58 FE 01 00 00 
{102} normal block at 0x000001FE584B0D30, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{101} normal block at 0x000001FE584ADEF0, 16 bytes long.
 Data: < FKX            > A0 46 4B 58 FE 01 00 00 00 00 00 00 00 00 00 00 
{100} normal block at 0x000001FE584B46A0, 40 bytes long.
 Data: < &#222;JX    0 KX    > F0 DE 4A 58 FE 01 00 00 30 0D 4B 58 FE 01 00 00 
{77} normal block at 0x000001FE584ADB30, 16 bytes long.
 Data: <  (&#211;            > 80 EA 28 D3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{76} normal block at 0x000001FE584ADD10, 16 bytes long.
 Data: <@ (&#211;            > 40 E9 28 D3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x000001FE584AE7B0, 16 bytes long.
 Data: < W%&#211;            > F8 57 25 D3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x000001FE584AE3A0, 16 bytes long.
 Data: <&#216;W%&#211;            > D8 57 25 D3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000001FE584ADE50, 16 bytes long.
 Data: <P %&#211;            > 50 04 25 D3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001FE584ADF90, 16 bytes long.
 Data: <0 %&#211;            > 30 04 25 D3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001FE584AE1C0, 16 bytes long.
 Data: <  %&#211;            > E0 02 25 D3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001FE584AE490, 16 bytes long.
 Data: <  %&#211;            > 10 04 25 D3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001FE584AE300, 16 bytes long.
 Data: <p %&#211;            > 70 04 25 D3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001FE584AE440, 16 bytes long.
 Data: < &#192;#&#211;            > 18 C0 23 D3 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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