Task 38583231

Name PFKFB3_A33_A37_r0_4-QUICO_ATM_GAFF2_LOMAP_PFKFB3-2-5-RND3563_0
Workunit 31547397
Created 13 Dec 2025, 22:59:40 UTC
Sent 13 Dec 2025, 22:59:41 UTC
Report deadline 18 Dec 2025, 22:59:41 UTC
Received 17 Dec 2025, 18:32:21 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 642753
Run time 13 hours 42 min 14 sec
CPU time 13 hours 35 min 43 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 8,093.85 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 757.89 MB
Peak swap size 6.96 GB
Peak disk usage 3.70 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
05:16:03 (14516): wrapper (7.9.26016): starting
05:16:03 (14516): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A33_A37_0.pdb
QB_A33_A37_0.xml
QB_A33_A37_equil.pdb
QB_A33_A37.inpcrd
QB_A33_A37_input.yaml
QB_A33_A37_mdlambda.pdb
QB_A33_A37_min.pdb
QB_A33_A37_npt.pdb
QB_A33_A37.pdb
QB_A33_A37.prmtop
QB_A33_A37_sys.xml
QB_A33_A37_therm.pdb
run.bat
run.sh
05:16:05 (14516): Library/usr/bin/tar.exe exited; CPU time 0.000000
05:16:05 (14516): 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\12\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\12\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) : {3835098} normal block at 0x000001D23E79D6C0, 8 bytes long.
 Data: <  %@    > 00 00 25 40 D2 01 00 00 
..\lib\diagnostics_win.cpp(417) : {3833954} normal block at 0x000001D240532600, 1080 bytes long.
 Data: < G              > D4 47 00 00 CD CD CD CD E8 01 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x000001D23E7912F0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
07:29:18 (4804): wrapper (7.9.26016): starting
07:29:18 (4804): 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\12\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1446} normal block at 0x00000235644453F0, 8 bytes long.
 Data: <  Ad5   > 00 00 41 64 35 02 00 00 
..\lib\diagnostics_win.cpp(417) : {302} normal block at 0x0000023564446830, 1080 bytes long.
 Data: < 2              > F0 32 00 00 CD CD CD CD A8 01 00 00 00 00 00 00 
Object dump complete.
14:10:33 (448): wrapper (7.9.26016): starting
14:10:34 (448): 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\12\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1446} normal block at 0x00000260FBCC5BB0, 8 bytes long.
 Data: <    `   > 00 00 C9 FB 60 02 00 00 
..\lib\diagnostics_win.cpp(417) : {302} normal block at 0x00000260FBCC6450, 1080 bytes long.
 Data: <                > BC 09 00 00 CD CD CD CD A8 01 00 00 00 00 00 00 
Object dump complete.
07:37:51 (6624): wrapper (7.9.26016): starting
07:37:51 (6624): 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\12\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
07:47:50 (6624): C:/Windows/system32/cmd.exe exited; CPU time 457.171875
07:47:50 (6624): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 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: 9690011 bytes.
Dumping objects ->
{1534} normal block at 0x00000285851C5870, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1523} normal block at 0x00000285851C5D40, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1512} normal block at 0x00000285851C5B10, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{1501} normal block at 0x00000285851C5F70, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1490} normal block at 0x00000285851C5CD0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{1459} normal block at 0x00000285851B0580, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {1446} normal block at 0x00000285851C6940, 8 bytes long.
 Data: <        > 00 00 80 85 85 02 00 00 
{303} normal block at 0x00000285851C6850, 8 bytes long.
 Data: <`t      > 60 74 1C 85 85 02 00 00 
{294} normal block at 0x00000285851B1CB0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{293} normal block at 0x00000285851C63F0, 16 bytes long.
 Data: <hs              > 68 73 1C 85 85 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000285851C69E0, 16 bytes long.
 Data: <@s              > 40 73 1C 85 85 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000285851C0D80, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{290} normal block at 0x00000285851C6F30, 16 bytes long.
 Data: < s              > 18 73 1C 85 85 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000285851C6A30, 16 bytes long.
 Data: < r              > F0 72 1C 85 85 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000285851C65D0, 16 bytes long.
 Data: < r              > C8 72 1C 85 85 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000285851C6170, 16 bytes long.
 Data: < r              > A0 72 1C 85 85 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000285851C5B80, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{285} normal block at 0x00000285851C6E90, 16 bytes long.
 Data: <                > B8 B2 1A 85 85 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000285851C1020, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{283} normal block at 0x00000285851C6580, 16 bytes long.
 Data: <                > 90 B2 1A 85 85 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000285851C66C0, 16 bytes long.
 Data: <h               > 68 B2 1A 85 85 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000285851C6210, 16 bytes long.
 Data: <@               > 40 B2 1A 85 85 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000285851C6E40, 16 bytes long.
 Data: <                > 18 B2 1A 85 85 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000285851C6DA0, 16 bytes long.
 Data: <                > F0 B1 1A 85 85 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000285851C6CB0, 16 bytes long.
 Data: <                > C8 B1 1A 85 85 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000285851C0720, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{275} normal block at 0x00000285851C6620, 16 bytes long.
 Data: <                > A0 B1 1A 85 85 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000285851AB1A0, 320 bytes long.
 Data: < f              > 20 66 1C 85 85 02 00 00 20 07 1C 85 85 02 00 00 
{273} normal block at 0x00000285851C6D00, 16 bytes long.
 Data: < r              > 80 72 1C 85 85 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000285851C6DF0, 16 bytes long.
 Data: <Xr              > 58 72 1C 85 85 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000285851C0660, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{270} normal block at 0x00000285851C6D50, 16 bytes long.
 Data: <0r              > 30 72 1C 85 85 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000285851C0A20, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{268} normal block at 0x00000285851C6C60, 16 bytes long.
 Data: <xq              > 78 71 1C 85 85 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000285851C6990, 16 bytes long.
 Data: <Pq              > 50 71 1C 85 85 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000285851C6530, 16 bytes long.
 Data: <(q              > 28 71 1C 85 85 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000285851C68F0, 16 bytes long.
 Data: < q              > 00 71 1C 85 85 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000285851C6800, 16 bytes long.
 Data: < p              > D8 70 1C 85 85 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000285851C6C10, 16 bytes long.
 Data: < p              > B0 70 1C 85 85 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000285851C6EE0, 16 bytes long.
 Data: < X              > E0 58 1C 85 85 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000285851C58E0, 40 bytes long.
 Data: < n              > E0 6E 1C 85 85 02 00 00 80 05 1B 85 85 02 00 00 
{259} normal block at 0x00000285851C64E0, 16 bytes long.
 Data: < p              > 90 70 1C 85 85 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000285851C6120, 16 bytes long.
 Data: <hp              > 68 70 1C 85 85 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000285851C1380, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{256} normal block at 0x00000285851C60D0, 16 bytes long.
 Data: <@p              > 40 70 1C 85 85 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x00000285851C7040, 992 bytes long.
 Data: < `              > D0 60 1C 85 85 02 00 00 80 13 1C 85 85 02 00 00 
{91} normal block at 0x00000285851C0600, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{90} normal block at 0x00000285851BDA30, 16 bytes long.
 Data: <p               > 70 C4 1A 85 85 02 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x00000285851AC470, 40 bytes long.
 Data: <0               > 30 DA 1B 85 85 02 00 00 00 06 1C 85 85 02 00 00 
{68} normal block at 0x00000285851BD760, 16 bytes long.
 Data: <  W             > 80 EA 57 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000285851BDAD0, 16 bytes long.
 Data: <@ W             > 40 E9 57 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000285851BD8A0, 16 bytes long.
 Data: < WT             > F8 57 54 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000285851BD670, 16 bytes long.
 Data: < WT             > D8 57 54 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000285851BDB70, 16 bytes long.
 Data: <P T             > 50 04 54 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000285851BD990, 16 bytes long.
 Data: <0 T             > 30 04 54 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000285851BD620, 16 bytes long.
 Data: <  T             > E0 02 54 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000285851BD5D0, 16 bytes long.
 Data: <  T             > 10 04 54 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000285851BD850, 16 bytes long.
 Data: <p T             > 70 04 54 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000285851BD120, 16 bytes long.
 Data: <  R             > 18 C0 52 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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