Task 38584268

Name PFKFB3_A06_A19_r0_5-QUICO_ATM_GAFF2_LOMAP_PFKFB3-2-5-RND5598_1
Workunit 31547831
Created 16 Dec 2025, 22:14:23 UTC
Sent 16 Dec 2025, 22:14:24 UTC
Report deadline 21 Dec 2025, 22:14:24 UTC
Received 17 Dec 2025, 20:41:15 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 539913
Run time 11 hours 28 min 14 sec
CPU time 11 hours 28 min 14 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 11,347.13 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 771.49 MB
Peak swap size 9.93 GB
Peak disk usage 3.70 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
17:16:53 (22524): wrapper (7.9.26016): starting
17:16:53 (22524): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A06_A19_0.pdb
QB_A06_A19_0.xml
QB_A06_A19_equil.pdb
QB_A06_A19.inpcrd
QB_A06_A19_input.yaml
QB_A06_A19_mdlambda.pdb
QB_A06_A19_min.pdb
QB_A06_A19_npt.pdb
QB_A06_A19.pdb
QB_A06_A19.prmtop
QB_A06_A19_sys.xml
QB_A06_A19_therm.pdb
run.bat
run.sh
17:16:55 (22524): Library/usr/bin/tar.exe exited; CPU time 0.015625
17:16:55 (22524): 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\25\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\25\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
04:35:29 (22524): C:/Windows/system32/cmd.exe exited; CPU time 41294.421875
04:35:29 (22524): called boinc_finish(0)
0 bytes in 0 Free Blocks.
534 bytes in 8 Normal Blocks.
2288 bytes in 2 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 693765727 bytes.
Dumping objects ->
{3835573} normal block at 0x0000021B1A1481D0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835562} normal block at 0x0000021B1A148320, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835551} normal block at 0x0000021B1A148080, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835540} normal block at 0x0000021B1A147D70, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835529} normal block at 0x0000021B1A148010, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835498} normal block at 0x0000021B1BE8E2B0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835487} normal block at 0x0000021B1A1A0740, 139 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) : {3835484} normal block at 0x0000021B1A13E350, 8 bytes long.
 Data: <        > 00 00 0E 1A 1B 02 00 00 
{3834703} normal block at 0x0000021B1A1A0190, 139 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833971} normal block at 0x0000021B1A13E850, 8 bytes long.
 Data: <P&#217;      > 50 D9 12 1A 1B 02 00 00 
..\zip\boinc_zip.cpp(122) : {317} normal block at 0x0000021B1A133060, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x0000021B1A12E410, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{301} normal block at 0x0000021B1A148B20, 16 bytes long.
 Data: <&#216;               > D8 1B 14 1A 1B 02 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x0000021B1A1490C0, 16 bytes long.
 Data: <&#176;               > B0 1B 14 1A 1B 02 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x0000021B1A1421E0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{298} normal block at 0x0000021B1A148AD0, 16 bytes long.
 Data: <                > 88 1B 14 1A 1B 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000021B1A148800, 16 bytes long.
 Data: <`               > 60 1B 14 1A 1B 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000021B1A149070, 16 bytes long.
 Data: <8               > 38 1B 14 1A 1B 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000021B1A148EE0, 16 bytes long.
 Data: <                > 10 1B 14 1A 1B 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000021B1A147E50, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{293} normal block at 0x0000021B1A148760, 16 bytes long.
 Data: <                > 08 1D 13 1A 1B 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000021B1A1425A0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{291} normal block at 0x0000021B1A1492A0, 16 bytes long.
 Data: <&#224;               > E0 1C 13 1A 1B 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000021B1A149160, 16 bytes long.
 Data: <&#184;               > B8 1C 13 1A 1B 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000021B1A1492F0, 16 bytes long.
 Data: <                > 90 1C 13 1A 1B 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000021B1A148A30, 16 bytes long.
 Data: <h               > 68 1C 13 1A 1B 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000021B1A148A80, 16 bytes long.
 Data: <@               > 40 1C 13 1A 1B 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000021B1A148670, 16 bytes long.
 Data: <                > 18 1C 13 1A 1B 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000021B1A1426C0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{283} normal block at 0x0000021B1A149020, 16 bytes long.
 Data: <&#240;               > F0 1B 13 1A 1B 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000021B1A131BF0, 320 bytes long.
 Data: <        &#192;&      > 20 90 14 1A 1B 02 00 00 C0 26 14 1A 1B 02 00 00 
{281} normal block at 0x0000021B1A148C60, 16 bytes long.
 Data: <&#240;               > F0 1A 14 1A 1B 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000021B1A1489E0, 16 bytes long.
 Data: <&#200;               > C8 1A 14 1A 1B 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000021B1A1428A0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{278} normal block at 0x0000021B1A148710, 16 bytes long.
 Data: <&#160;               > A0 1A 14 1A 1B 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000021B1A142600, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{276} normal block at 0x0000021B1A148620, 16 bytes long.
 Data: <&#232;               > E8 19 14 1A 1B 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000021B1A149390, 16 bytes long.
 Data: <&#192;               > C0 19 14 1A 1B 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000021B1A1487B0, 16 bytes long.
 Data: <                > 98 19 14 1A 1B 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000021B1A148FD0, 16 bytes long.
 Data: <p               > 70 19 14 1A 1B 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000021B1A148940, 16 bytes long.
 Data: <H               > 48 19 14 1A 1B 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000021B1A1485D0, 16 bytes long.
 Data: <                > 20 19 14 1A 1B 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000021B1A148BC0, 16 bytes long.
 Data: <&#240;               > F0 80 14 1A 1B 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000021B1A1480F0, 40 bytes long.
 Data: <&#192;&#139;      &#176;&#226;&#232;     > C0 8B 14 1A 1B 02 00 00 B0 E2 E8 1B 1B 02 00 00 
{267} normal block at 0x0000021B1A148F80, 16 bytes long.
 Data: <                > 00 19 14 1A 1B 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000021B1A149200, 16 bytes long.
 Data: <&#216;               > D8 18 14 1A 1B 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000021B1A142C00, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{264} normal block at 0x0000021B1A1494D0, 16 bytes long.
 Data: <&#176;               > B0 18 14 1A 1B 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000021B1A1418B0, 992 bytes long.
 Data: <&#208;&#148;       ,      > D0 94 14 1A 1B 02 00 00 00 2C 14 1A 1B 02 00 00 
{99} normal block at 0x0000021B1A142420, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{98} normal block at 0x0000021B1A13E170, 16 bytes long.
 Data: <P&#243;              > 50 F3 12 1A 1B 02 00 00 00 00 00 00 00 00 00 00 
{97} normal block at 0x0000021B1A12F350, 40 bytes long.
 Data: <p&#225;       $      > 70 E1 13 1A 1B 02 00 00 20 24 14 1A 1B 02 00 00 
{76} normal block at 0x0000021B1A13EAD0, 16 bytes long.
 Data: < &#234; h&#246;           > 80 EA 1F 68 F6 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x0000021B1A13E670, 16 bytes long.
 Data: <@&#233; h&#246;           > 40 E9 1F 68 F6 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x0000021B1A13DF40, 16 bytes long.
 Data: <&#248;W h&#246;           > F8 57 1C 68 F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x0000021B1A13E2B0, 16 bytes long.
 Data: <&#216;W h&#246;           > D8 57 1C 68 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000021B1A13E760, 16 bytes long.
 Data: <P  h&#246;           > 50 04 1C 68 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000021B1A13E620, 16 bytes long.
 Data: <0  h&#246;           > 30 04 1C 68 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000021B1A13E210, 16 bytes long.
 Data: <&#224;  h&#246;           > E0 02 1C 68 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000021B1A13E6C0, 16 bytes long.
 Data: <   h&#246;           > 10 04 1C 68 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000021B1A13E260, 16 bytes long.
 Data: <p  h&#246;           > 70 04 1C 68 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000021B1A13E8A0, 16 bytes long.
 Data: < &#192; h&#246;           > 18 C0 1A 68 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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