Task 38585010

Name PFKFB3_A39_A10_r0_3-QUICO_ATM_GAFF2_LOMAP_PFKFB3-4-5-RND2889_1
Workunit 31548324
Created 18 Dec 2025, 13:11:14 UTC
Sent 18 Dec 2025, 13:11:18 UTC
Report deadline 23 Dec 2025, 13:11:18 UTC
Received 19 Dec 2025, 0:47:01 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 605936
Run time 9 hours 33 min 32 sec
CPU time 8 hours 50 min 25 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 7,054.90 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 739.67 MB
Peak swap size 6.83 GB
Peak disk usage 3.69 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
08:14:06 (9828): wrapper (7.9.26016): starting
08:14:06 (9828): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A39_A10_0.pdb
QB_A39_A10_0.xml
QB_A39_A10_equil.pdb
QB_A39_A10.inpcrd
QB_A39_A10_input.yaml
QB_A39_A10_mdlambda.pdb
QB_A39_A10_min.pdb
QB_A39_A10_npt.pdb
QB_A39_A10.pdb
QB_A39_A10.prmtop
QB_A39_A10_sys.xml
QB_A39_A10_therm.pdb
run.bat
run.sh
08:14:08 (9828): Library/usr/bin/tar.exe exited; CPU time 0.000000
08:14:08 (9828): 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:\Data\slots\16\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:\Data\slots\16\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) : {3835183} normal block at 0x00000289EEC57560, 8 bytes long.
 Data: <        > 00 00 C3 EE 89 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3833953} normal block at 0x00000289EED3EA50, 1080 bytes long.
 Data: <,[              > 2C 5B 00 00 CD CD CD CD 90 01 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x00000289EEC61180, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
16:45:28 (23772): wrapper (7.9.26016): starting
16:45:28 (23772): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file D:\Data\slots\16\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1529} normal block at 0x000001A7D3771870, 8 bytes long.
 Data: <        > 00 00 0E D5 A7 01 00 00 
..\lib\diagnostics_win.cpp(417) : {299} normal block at 0x000001A7D3773840, 1080 bytes long.
 Data: < 9      D       > E0 39 00 00 CD CD CD CD 44 01 00 00 00 00 00 00 
Object dump complete.
18:02:44 (13600): wrapper (7.9.26016): starting
18:02:44 (13600): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file D:\Data\slots\16\tmp already exists.
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
19:43:59 (13600): C:/Windows/system32/cmd.exe exited; CPU time 5587.406250
19:43:59 (13600): called boinc_finish(0)
0 bytes in 0 Free Blocks.
458 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: 108106468 bytes.
Dumping objects ->
{1618} normal block at 0x000002128E66B960, 48 bytes long.
 Data: <PATH=D:\Data\slo> 50 41 54 48 3D 44 3A 5C 44 61 74 61 5C 73 6C 6F 
{1607} normal block at 0x000002128E66D8D0, 32 bytes long.
 Data: <HOME=D:\Data\slo> 48 4F 4D 45 3D 44 3A 5C 44 61 74 61 5C 73 6C 6F 
{1596} normal block at 0x000002128E66D690, 32 bytes long.
 Data: <TMP=D:\Data\slot> 54 4D 50 3D 44 3A 5C 44 61 74 61 5C 73 6C 6F 74 
{1585} normal block at 0x000002128E66D5D0, 32 bytes long.
 Data: <TEMP=D:\Data\slo> 54 45 4D 50 3D 44 3A 5C 44 61 74 61 5C 73 6C 6F 
{1574} normal block at 0x000002128E66CDF0, 32 bytes long.
 Data: <TMPDIR=D:\Data\s> 54 4D 50 44 49 52 3D 44 3A 5C 44 61 74 61 5C 73 
{1543} normal block at 0x000002128E66B3B0, 48 bytes long.
 Data: <PATH=D:\Data\slo> 50 41 54 48 3D 44 3A 5C 44 61 74 61 5C 73 6C 6F 
{1532} normal block at 0x000002128E65CC30, 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) : {1529} normal block at 0x000002128E671C30, 8 bytes long.
 Data: <  `     > 00 00 60 8E 12 02 00 00 
{908} normal block at 0x000002128E65CDF0, 141 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{300} normal block at 0x000002128E6719B0, 8 bytes long.
 Data: <@8g     > 40 38 67 8E 12 02 00 00 
{291} normal block at 0x000002128E655E20, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{290} normal block at 0x000002128E671640, 16 bytes long.
 Data: <H7g             > 48 37 67 8E 12 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002128E6714B0, 16 bytes long.
 Data: < 7g             > 20 37 67 8E 12 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002128E66D630, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{287} normal block at 0x000002128E671B40, 16 bytes long.
 Data: < 6g             > F8 36 67 8E 12 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002128E671410, 16 bytes long.
 Data: < 6g             > D0 36 67 8E 12 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002128E671DC0, 16 bytes long.
 Data: < 6g             > A8 36 67 8E 12 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002128E671910, 16 bytes long.
 Data: < 6g             > 80 36 67 8E 12 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002128E66B880, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{282} normal block at 0x000002128E6718C0, 16 bytes long.
 Data: < ]e             > B8 5D 65 8E 12 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002128E66D750, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{280} normal block at 0x000002128E671230, 16 bytes long.
 Data: < ]e             > 90 5D 65 8E 12 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002128E6713C0, 16 bytes long.
 Data: <h]e             > 68 5D 65 8E 12 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002128E671BE0, 16 bytes long.
 Data: <@]e             > 40 5D 65 8E 12 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002128E671140, 16 bytes long.
 Data: < ]e             > 18 5D 65 8E 12 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002128E671F00, 16 bytes long.
 Data: < \e             > F0 5C 65 8E 12 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002128E6711E0, 16 bytes long.
 Data: < \e             > C8 5C 65 8E 12 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002128E66D870, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{272} normal block at 0x000002128E671D70, 16 bytes long.
 Data: < \e             > A0 5C 65 8E 12 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002128E655CA0, 320 bytes long.
 Data: <p g     p f     > 70 1D 67 8E 12 02 00 00 70 D8 66 8E 12 02 00 00 
{270} normal block at 0x000002128E671A50, 16 bytes long.
 Data: <`6g             > 60 36 67 8E 12 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002128E671550, 16 bytes long.
 Data: <86g             > 38 36 67 8E 12 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002128E66D930, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{267} normal block at 0x000002128E671EB0, 16 bytes long.
 Data: < 6g             > 10 36 67 8E 12 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002128E66CBB0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{265} normal block at 0x000002128E671190, 16 bytes long.
 Data: <X5g             > 58 35 67 8E 12 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002128E671370, 16 bytes long.
 Data: <05g             > 30 35 67 8E 12 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002128E6710F0, 16 bytes long.
 Data: < 5g             > 08 35 67 8E 12 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002128E671E60, 16 bytes long.
 Data: < 4g             > E0 34 67 8E 12 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002128E671E10, 16 bytes long.
 Data: < 4g             > B8 34 67 8E 12 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002128E671A00, 16 bytes long.
 Data: < 4g             > 90 34 67 8E 12 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002128E671870, 16 bytes long.
 Data: <p f             > 70 B5 66 8E 12 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000002128E66B570, 40 bytes long.
 Data: <p g       f     > 70 18 67 8E 12 02 00 00 B0 B3 66 8E 12 02 00 00 
{256} normal block at 0x000002128E671CD0, 16 bytes long.
 Data: <p4g             > 70 34 67 8E 12 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000002128E671F50, 16 bytes long.
 Data: <H4g             > 48 34 67 8E 12 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000002128E66D7B0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{253} normal block at 0x000002128E6710A0, 16 bytes long.
 Data: < 4g             > 20 34 67 8E 12 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000002128E673420, 992 bytes long.
 Data: <  g       f     > A0 10 67 8E 12 02 00 00 B0 D7 66 8E 12 02 00 00 
{88} normal block at 0x000002128E66D3F0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{87} normal block at 0x000002128E6668D0, 16 bytes long.
 Data: <@ f             > 40 B3 66 8E 12 02 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x000002128E66B340, 40 bytes long.
 Data: < hf       f     > D0 68 66 8E 12 02 00 00 F0 D3 66 8E 12 02 00 00 
{65} normal block at 0x000002128E666BA0, 16 bytes long.
 Data: <  +             > 80 EA 2B C4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002128E666880, 16 bytes long.
 Data: <@ +             > 40 E9 2B C4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002128E667410, 16 bytes long.
 Data: < W(             > F8 57 28 C4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002128E6666A0, 16 bytes long.
 Data: < W(             > D8 57 28 C4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002128E667320, 16 bytes long.
 Data: <P (             > 50 04 28 C4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002128E666C40, 16 bytes long.
 Data: <0 (             > 30 04 28 C4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000002128E666D80, 16 bytes long.
 Data: <  (             > E0 02 28 C4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000002128E666CE0, 16 bytes long.
 Data: <  (             > 10 04 28 C4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000002128E667230, 16 bytes long.
 Data: <p (             > 70 04 28 C4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000002128E667050, 16 bytes long.
 Data: <  &             > 18 C0 26 C4 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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