Task 38582383

Name PFKFB3_A03_A38_r0_4-QUICO_ATM_GAFF2_LOMAP_PFKFB3-1-5-RND5551_0
Workunit 31546704
Created 13 Dec 2025, 3:25:20 UTC
Sent 13 Dec 2025, 3:25:27 UTC
Report deadline 18 Dec 2025, 3:25:27 UTC
Received 18 Dec 2025, 13:07:29 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 619341
Run time 10 hours 57 min 27 sec
CPU time 10 hours 57 min 27 sec
Validate state Task was reported too late to validate
Credit 0.00
Device peak FLOPS 14,902.89 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 909.44 MB
Peak swap size 8.57 GB
Peak disk usage 4.91 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
00:51:27 (1364): wrapper (7.9.26016): starting
00:51:27 (1364): 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
00:51:34 (1364): Library/usr/bin/tar.exe exited; CPU time 0.015625
00:51:34 (1364): 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 'D:\BOINC\Data\slots\20\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 'D:\BOINC\Data\slots\20\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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3835297} normal block at 0x000001DBBC01FFC0, 8 bytes long.
 Data: <        > 00 00 FE BB DB 01 00 00 
..\lib\diagnostics_win.cpp(417) : {3834026} normal block at 0x000001DBBE046EE0, 1080 bytes long.
 Data: < &              > F4 26 00 00 CD CD CD CD 94 02 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x000001DBBC020870, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
17:07:28 (15748): wrapper (7.9.26016): starting
17:07:28 (15748): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
&#215;&#211;&#196;&#191;&#194;&#188;&#187;&#242;&#206;&#196;&#188;&#254; D:\BOINC\Data\slots\20\tmp &#210;&#209;&#190;&#173;&#180;&#230;&#212;&#218;&#161;&#163;
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
20:53:08 (15748): C:/Windows/system32/cmd.exe exited; CPU time 13720.421875
20:53:08 (15748): called boinc_finish(0)
0 bytes in 0 Free Blocks.
176 bytes in 6 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: 225956172 bytes.
Dumping objects ->
{3850068} normal block at 0x0000027F4466BBC0, 48 bytes long.
 Data: <PATH=D:\BOINC\Da> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5C 44 61 
{3850057} normal block at 0x0000027F465D5220, 32 bytes long.
 Data: <HOME=D:\BOINC\Da> 48 4F 4D 45 3D 44 3A 5C 42 4F 49 4E 43 5C 44 61 
{3850046} normal block at 0x0000027F465D5160, 32 bytes long.
 Data: <TMP=D:\BOINC\Dat> 54 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5C 44 61 74 
{3850035} normal block at 0x0000027F465D5100, 32 bytes long.
 Data: <TEMP=D:\BOINC\Da> 54 45 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5C 44 61 
{3850024} normal block at 0x0000027F465D4980, 32 bytes long.
 Data: <TMPDIR=D:\BOINC\> 54 4D 50 44 49 52 3D 44 3A 5C 42 4F 49 4E 43 5C 
{3849993} normal block at 0x0000027F4466B610, 48 bytes long.
 Data: <PATH=D:\BOINC\Da> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5C 44 61 
..\api\boinc_api.cpp(309) : {3849980} normal block at 0x0000027F44673170, 8 bytes long.
 Data: <  cD    > 00 00 63 44 7F 02 00 00 
{3848710} normal block at 0x0000027F44672D10, 8 bytes long.
 Data: <  tD    > C0 E3 74 44 7F 02 00 00 
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x0000027F44673520, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000027F4465D550, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{289} normal block at 0x0000027F446670C0, 16 bytes long.
 Data: <HGgD            > 48 47 67 44 7F 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000027F44667610, 16 bytes long.
 Data: < GgD            > 20 47 67 44 7F 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000027F4466CC40, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{286} normal block at 0x0000027F44667570, 16 bytes long.
 Data: < FgD            > F8 46 67 44 7F 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000027F44666DA0, 16 bytes long.
 Data: < FgD            > D0 46 67 44 7F 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000027F446674D0, 16 bytes long.
 Data: < FgD            > A8 46 67 44 7F 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000027F44666D50, 16 bytes long.
 Data: < FgD            > 80 46 67 44 7F 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000027F4466B760, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{281} normal block at 0x0000027F44667660, 16 bytes long.
 Data: <  eD            > 88 B2 65 44 7F 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000027F4466CD00, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{279} normal block at 0x0000027F44666BC0, 16 bytes long.
 Data: <` eD            > 60 B2 65 44 7F 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000027F44666B20, 16 bytes long.
 Data: <8 eD            > 38 B2 65 44 7F 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000027F44666A30, 16 bytes long.
 Data: <  eD            > 10 B2 65 44 7F 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000027F44666D00, 16 bytes long.
 Data: <  eD            > E8 B1 65 44 7F 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000027F44672CC0, 16 bytes long.
 Data: <  eD            > C0 B1 65 44 7F 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000027F44673260, 16 bytes long.
 Data: <  eD            > 98 B1 65 44 7F 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000027F4466D240, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{271} normal block at 0x0000027F44672F90, 16 bytes long.
 Data: <p eD            > 70 B1 65 44 7F 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000027F4465B170, 320 bytes long.
 Data: < /gD    @ fD    > 90 2F 67 44 7F 02 00 00 40 D2 66 44 7F 02 00 00 
{269} normal block at 0x0000027F44672C70, 16 bytes long.
 Data: <`FgD            > 60 46 67 44 7F 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000027F44673030, 16 bytes long.
 Data: <8FgD            > 38 46 67 44 7F 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000027F4466D0C0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{266} normal block at 0x0000027F44673350, 16 bytes long.
 Data: < FgD            > 10 46 67 44 7F 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000027F4466CB20, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{264} normal block at 0x0000027F44672F40, 16 bytes long.
 Data: <XEgD            > 58 45 67 44 7F 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000027F44673300, 16 bytes long.
 Data: <0EgD            > 30 45 67 44 7F 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000027F44673210, 16 bytes long.
 Data: < EgD            > 08 45 67 44 7F 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000027F44672C20, 16 bytes long.
 Data: < DgD            > E0 44 67 44 7F 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000027F44672FE0, 16 bytes long.
 Data: < DgD            > B8 44 67 44 7F 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000027F44672E50, 16 bytes long.
 Data: < DgD            > 90 44 67 44 7F 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000027F44672EF0, 16 bytes long.
 Data: <0 fD            > 30 BC 66 44 7F 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000027F4466BC30, 40 bytes long.
 Data: < .gD      fD    > F0 2E 67 44 7F 02 00 00 10 B6 66 44 7F 02 00 00 
{255} normal block at 0x0000027F44672EA0, 16 bytes long.
 Data: <pDgD            > 70 44 67 44 7F 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000027F44673120, 16 bytes long.
 Data: <HDgD            > 48 44 67 44 7F 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x0000027F4466D480, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{252} normal block at 0x0000027F446730D0, 16 bytes long.
 Data: < DgD            > 20 44 67 44 7F 02 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x0000027F44674420, 992 bytes long.
 Data: < 0gD      fD    > D0 30 67 44 7F 02 00 00 80 D4 66 44 7F 02 00 00 
{87} normal block at 0x0000027F4466D780, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{86} normal block at 0x0000027F44666A80, 16 bytes long.
 Data: <  fD            > 00 BA 66 44 7F 02 00 00 00 00 00 00 00 00 00 00 
{85} normal block at 0x0000027F4466BA00, 40 bytes long.
 Data: < jfD      fD    > 80 6A 66 44 7F 02 00 00 80 D7 66 44 7F 02 00 00 
{62} normal block at 0x0000027F44667020, 16 bytes long.
 Data: <                > 80 EA CC 8B F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000027F446668A0, 16 bytes long.
 Data: <@               > 40 E9 CC 8B F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000027F44667200, 16 bytes long.
 Data: < W              > F8 57 C9 8B F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000027F44666CB0, 16 bytes long.
 Data: < W              > D8 57 C9 8B F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000027F44666990, 16 bytes long.
 Data: <P               > 50 04 C9 8B F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000027F44667390, 16 bytes long.
 Data: <0               > 30 04 C9 8B F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x0000027F446672F0, 16 bytes long.
 Data: <                > E0 02 C9 8B F6 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x0000027F44666B70, 16 bytes long.
 Data: <                > 10 04 C9 8B F6 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x0000027F44666F30, 16 bytes long.
 Data: <p               > 70 04 C9 8B F6 7F 00 00 00 00 00 00 00 00 00 00 
{53} normal block at 0x0000027F44667520, 16 bytes long.
 Data: <                > 18 C0 C7 8B F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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