Task 38583344

Name	PFKFB3_A25_A40_r0_2-QUICO_ATM_GAFF2_LOMAP_PFKFB3-2-5-RND7020_0
Workunit	31547490
Created	14 Dec 2025, 2:03:35 UTC
Sent	14 Dec 2025, 2:03:40 UTC
Report deadline	19 Dec 2025, 2:03:40 UTC
Received	14 Dec 2025, 23:42:40 UTC
Server state	Over
Outcome	Success
Client state	Done
Exit status	0 (0x00000000)
Computer ID	648090
Run time	6 hours 49 min 30 sec
CPU time	6 hours 49 min 30 sec
Validate state	Valid
Credit	750,000.00
Device peak FLOPS	20,850.89 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	771.57 MB
Peak swap size	10.04 GB
Peak disk usage	3.70 GB
Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
21:06:02 (13332): wrapper (7.9.26016): starting
21:06:02 (13332): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A25_A40_0.pdb
QB_A25_A40_0.xml
QB_A25_A40_equil.pdb
QB_A25_A40.inpcrd
QB_A25_A40_input.yaml
QB_A25_A40_mdlambda.pdb
QB_A25_A40_min.pdb
QB_A25_A40_npt.pdb
QB_A25_A40.pdb
QB_A25_A40.prmtop
QB_A25_A40_sys.xml
QB_A25_A40_therm.pdb
run.bat
run.sh
21:06:04 (13332): Library/usr/bin/tar.exe exited; CPU time 0.015625
21:06:04 (13332): 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\7\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\7\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) : {3835171} normal block at 0x0000025F9CAFD770, 8 bytes long.
 Data: <    _   > 00 00 AC 9C 5F 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3833972} normal block at 0x0000025F9CAEDAB0, 1080 bytes long.
 Data: < Q      <       > C0 51 00 00 CD CD CD CD 3C 02 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {318} normal block at 0x0000025F9CAF0E60, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
12:40:17 (11536): wrapper (7.9.26016): starting
12:40:17 (11536): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\7\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
18:37:36 (11536): C:/Windows/system32/cmd.exe exited; CPU time 21703.312500
18:37:36 (11536): called boinc_finish(0)
0 bytes in 0 Free Blocks.
616 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: 433845066 bytes.
Dumping objects ->
{1601} normal block at 0x000001A7890C1980, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1590} normal block at 0x000001A7890BA170, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1579} normal block at 0x000001A7890B9FB0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{1568} normal block at 0x000001A7890B9F40, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1557} normal block at 0x000001A7890B9ED0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{1526} normal block at 0x000001A7890AB770, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1515} normal block at 0x000001A7890AC9A0, 180 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) : {1512} normal block at 0x000001A7890C0600, 8 bytes long.
 Data: <        > 00 00 08 89 A7 01 00 00 
{908} normal block at 0x000001A7890ACA90, 180 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{314} normal block at 0x000001A7890C0100, 8 bytes long.
 Data: <        > 10 0D 0C 89 A7 01 00 00 
{305} normal block at 0x000001A7890A9970, 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 0x000001A7890C0290, 16 bytes long.
 Data: <                > 18 0C 0C 89 A7 01 00 00 00 00 00 00 00 00 00 00 
{303} normal block at 0x000001A7890BFAC0, 16 bytes long.
 Data: <                > F0 0B 0C 89 A7 01 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x000001A7890BBEF0, 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 0x000001A7890BFED0, 16 bytes long.
 Data: <                > C8 0B 0C 89 A7 01 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000001A7890C0060, 16 bytes long.
 Data: <                > A0 0B 0C 89 A7 01 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000001A7890C0790, 16 bytes long.
 Data: <x               > 78 0B 0C 89 A7 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001A7890C03D0, 16 bytes long.
 Data: <P               > 50 0B 0C 89 A7 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001A7890BA090, 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 0x000001A7890C00B0, 16 bytes long.
 Data: < w              > F8 77 0A 89 A7 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001A7890BC550, 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 0x000001A7890C0380, 16 bytes long.
 Data: < w              > D0 77 0A 89 A7 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001A7890C01A0, 16 bytes long.
 Data: < w              > A8 77 0A 89 A7 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001A7890BFE80, 16 bytes long.
 Data: < w              > 80 77 0A 89 A7 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001A7890C0470, 16 bytes long.
 Data: <Xw              > 58 77 0A 89 A7 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001A7890BFD90, 16 bytes long.
 Data: <0w              > 30 77 0A 89 A7 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001A7890BFF70, 16 bytes long.
 Data: < w              > 08 77 0A 89 A7 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001A7890BBBF0, 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 0x000001A7890C0830, 16 bytes long.
 Data: < v              > E0 76 0A 89 A7 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001A7890A76E0, 320 bytes long.
 Data: <0               > 30 08 0C 89 A7 01 00 00 F0 BB 0B 89 A7 01 00 00 
{284} normal block at 0x000001A7890C0650, 16 bytes long.
 Data: <0               > 30 0B 0C 89 A7 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001A7890BFE30, 16 bytes long.
 Data: <                > 08 0B 0C 89 A7 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001A7890BBE90, 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 0x000001A7890BF9D0, 16 bytes long.
 Data: <                > E0 0A 0C 89 A7 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001A7890BC4F0, 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 0x000001A7890BFCF0, 16 bytes long.
 Data: <(               > 28 0A 0C 89 A7 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001A7890BFC50, 16 bytes long.
 Data: <                > 00 0A 0C 89 A7 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001A7890BFF20, 16 bytes long.
 Data: <                > D8 09 0C 89 A7 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001A7890BFD40, 16 bytes long.
 Data: <                > B0 09 0C 89 A7 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001A7890C0740, 16 bytes long.
 Data: <                > 88 09 0C 89 A7 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001A7890BFCA0, 16 bytes long.
 Data: <`               > 60 09 0C 89 A7 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001A7890BFB10, 16 bytes long.
 Data: <                > F0 9D 0B 89 A7 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001A7890B9DF0, 40 bytes long.
 Data: <        p       > 10 FB 0B 89 A7 01 00 00 70 B7 0A 89 A7 01 00 00 
{270} normal block at 0x000001A7890C05B0, 16 bytes long.
 Data: <@               > 40 09 0C 89 A7 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001A7890BFC00, 16 bytes long.
 Data: <                > 18 09 0C 89 A7 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001A7890BBC50, 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 0x000001A7890C0880, 16 bytes long.
 Data: <                > F0 08 0C 89 A7 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001A7890C08F0, 992 bytes long.
 Data: <        P       > 80 08 0C 89 A7 01 00 00 50 BC 0B 89 A7 01 00 00 
{102} normal block at 0x000001A7890BBAD0, 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 0x000001A7890ABCB0, 16 bytes long.
 Data: <0               > 30 A3 0B 89 A7 01 00 00 00 00 00 00 00 00 00 00 
{100} normal block at 0x000001A7890BA330, 40 bytes long.
 Data: <                > B0 BC 0A 89 A7 01 00 00 D0 BA 0B 89 A7 01 00 00 
{79} normal block at 0x000001A7890AC8E0, 16 bytes long.
 Data: <  #             > 80 EA 23 E1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{78} normal block at 0x000001A7890ABB20, 16 bytes long.
 Data: <@ #             > 40 E9 23 E1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{77} normal block at 0x000001A7890ABC10, 16 bytes long.
 Data: < W              > F8 57 20 E1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{76} normal block at 0x000001A7890AC7F0, 16 bytes long.
 Data: < W              > D8 57 20 E1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x000001A7890AC610, 16 bytes long.
 Data: <P               > 50 04 20 E1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x000001A7890AC2F0, 16 bytes long.
 Data: <0               > 30 04 20 E1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000001A7890ABBC0, 16 bytes long.
 Data: <                > E0 02 20 E1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001A7890AC070, 16 bytes long.
 Data: <                > 10 04 20 E1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001A7890AC520, 16 bytes long.
 Data: <p               > 70 04 20 E1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001A7890AC840, 16 bytes long.
 Data: <                > 18 C0 1E E1 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>