Task 38583177
| Name | PFKFB3_A09_A37_r0_4-QUICO_ATM_GAFF2_LOMAP_PFKFB3-3-5-RND8294_0 |
| Workunit | 31547354 |
| Created | 13 Dec 2025, 21:37:49 UTC |
| Sent | 13 Dec 2025, 21:37:57 UTC |
| Report deadline | 18 Dec 2025, 21:37:57 UTC |
| Received | 14 Dec 2025, 16:32:37 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 632242 |
| Run time | 8 hours 56 min 3 sec |
| CPU time | 8 hours 40 min 48 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 12,744.94 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 766.62 MB |
| Peak swap size | 6.99 GB |
| Peak disk usage | 3.70 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
16:49:35 (64268): wrapper (7.9.26016): starting
16:49:35 (64268): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A09_A37_0.pdb
QB_A09_A37_0.xml
QB_A09_A37_equil.pdb
QB_A09_A37.inpcrd
QB_A09_A37_input.yaml
QB_A09_A37_mdlambda.pdb
QB_A09_A37_min.pdb
QB_A09_A37_npt.pdb
QB_A09_A37.pdb
QB_A09_A37.prmtop
QB_A09_A37_sys.xml
QB_A09_A37_therm.pdb
run.bat
run.sh
16:49:38 (64268): Library/usr/bin/tar.exe exited; CPU time 0.000000
16:49:38 (64268): 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\0\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\0\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 0x000001F49C7F9EC0, 8 bytes long.
Data: < y > 00 00 79 9C F4 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833980} normal block at 0x000001F49C7EE0E0, 1080 bytes long.
Data: < > B8 F8 00 00 CD CD CD CD D8 00 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {322} normal block at 0x000001F49C7F19D0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
17:11:24 (10276): wrapper (7.9.26016): starting
17:11:24 (10276): 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\0\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1518} normal block at 0x0000025144A66CE0, 8 bytes long.
Data: < EQ > 00 00 00 45 51 02 00 00
..\lib\diagnostics_win.cpp(417) : {315} normal block at 0x0000025144A66400, 1080 bytes long.
Data: < > BC 04 01 00 CD CD CD CD 90 01 00 00 00 00 00 00
Object dump complete.
01:31:09 (41348): wrapper (7.9.26016): starting
01:31:09 (41348): 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\0\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
03:28:30 (41348): C:/Windows/system32/cmd.exe exited; CPU time 6895.421875
03:28:30 (41348): 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: 222490428 bytes.
Dumping objects ->
{1606} normal block at 0x000002854B0C1450, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1595} normal block at 0x000002854B0C16F0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1584} normal block at 0x000002854B0C11B0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1573} normal block at 0x000002854B0C1760, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1562} normal block at 0x000002854B0C1610, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1531} normal block at 0x000002854B0AF850, 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) : {1518} normal block at 0x000002854B0C7230, 8 bytes long.
Data: < RK > 00 00 52 4B 85 02 00 00
{316} normal block at 0x000002854B0C76E0, 8 bytes long.
Data: < d K > 00 64 0C 4B 85 02 00 00
{307} normal block at 0x000002854B0B26E0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{306} normal block at 0x000002854B0C6D80, 16 bytes long.
Data: <H} K > 48 7D 0C 4B 85 02 00 00 00 00 00 00 00 00 00 00
{305} normal block at 0x000002854B0C6BF0, 16 bytes long.
Data: < } K > 20 7D 0C 4B 85 02 00 00 00 00 00 00 00 00 00 00
{304} normal block at 0x000002854B0C07A0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{303} normal block at 0x000002854B0C6BA0, 16 bytes long.
Data: < | K > F8 7C 0C 4B 85 02 00 00 00 00 00 00 00 00 00 00
{302} normal block at 0x000002854B0C70F0, 16 bytes long.
Data: < | K > D0 7C 0C 4B 85 02 00 00 00 00 00 00 00 00 00 00
{301} normal block at 0x000002854B0C79B0, 16 bytes long.
Data: < | K > A8 7C 0C 4B 85 02 00 00 00 00 00 00 00 00 00 00
{300} normal block at 0x000002854B0C7690, 16 bytes long.
Data: < | K > 80 7C 0C 4B 85 02 00 00 00 00 00 00 00 00 00 00
{299} normal block at 0x000002854B0C18B0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{298} normal block at 0x000002854B0C7640, 16 bytes long.
Data: < K > F8 07 0B 4B 85 02 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x000002854B0C0320, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{296} normal block at 0x000002854B0C6C90, 16 bytes long.
Data: < K > D0 07 0B 4B 85 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000002854B0C6B00, 16 bytes long.
Data: < K > A8 07 0B 4B 85 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000002854B0C6C40, 16 bytes long.
Data: < K > 80 07 0B 4B 85 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000002854B0C6AB0, 16 bytes long.
Data: <X K > 58 07 0B 4B 85 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000002854B0C6EC0, 16 bytes long.
Data: <0 K > 30 07 0B 4B 85 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000002854B0C6D30, 16 bytes long.
Data: < K > 08 07 0B 4B 85 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000002854B0C02C0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{288} normal block at 0x000002854B0C71E0, 16 bytes long.
Data: < K > E0 06 0B 4B 85 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000002854B0B06E0, 320 bytes long.
Data: < q K K > E0 71 0C 4B 85 02 00 00 C0 02 0C 4B 85 02 00 00
{286} normal block at 0x000002854B0C75A0, 16 bytes long.
Data: <`| K > 60 7C 0C 4B 85 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000002854B0C78C0, 16 bytes long.
Data: <8| K > 38 7C 0C 4B 85 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000002854B0C0C20, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{283} normal block at 0x000002854B0C7550, 16 bytes long.
Data: < | K > 10 7C 0C 4B 85 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000002854B0C0200, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{281} normal block at 0x000002854B0C7870, 16 bytes long.
Data: <X{ K > 58 7B 0C 4B 85 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000002854B0C75F0, 16 bytes long.
Data: <0{ K > 30 7B 0C 4B 85 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000002854B0C7190, 16 bytes long.
Data: < { K > 08 7B 0C 4B 85 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000002854B0C74B0, 16 bytes long.
Data: < z K > E0 7A 0C 4B 85 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000002854B0C7960, 16 bytes long.
Data: < z K > B8 7A 0C 4B 85 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000002854B0C7460, 16 bytes long.
Data: < z K > 90 7A 0C 4B 85 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000002854B0C7780, 16 bytes long.
Data: < K > 00 13 0C 4B 85 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000002854B0C1300, 40 bytes long.
Data: < w K P K > 80 77 0C 4B 85 02 00 00 50 F8 0A 4B 85 02 00 00
{272} normal block at 0x000002854B0C6E70, 16 bytes long.
Data: <pz K > 70 7A 0C 4B 85 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000002854B0C7820, 16 bytes long.
Data: <Hz K > 48 7A 0C 4B 85 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000002854B0C0BC0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{269} normal block at 0x000002854B0C7500, 16 bytes long.
Data: < z K > 20 7A 0C 4B 85 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000002854B0C7A20, 992 bytes long.
Data: < u K K > 00 75 0C 4B 85 02 00 00 C0 0B 0C 4B 85 02 00 00
{104} normal block at 0x000002854B0C0980, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{103} normal block at 0x000002854B0BA960, 16 bytes long.
Data: < K > 80 16 0C 4B 85 02 00 00 00 00 00 00 00 00 00 00
{102} normal block at 0x000002854B0C1680, 40 bytes long.
Data: <` K K > 60 A9 0B 4B 85 02 00 00 80 09 0C 4B 85 02 00 00
{81} normal block at 0x000002854B0BA4B0, 16 bytes long.
Data: < 4 > 80 EA 34 E9 F7 7F 00 00 00 00 00 00 00 00 00 00
{80} normal block at 0x000002854B0BA2D0, 16 bytes long.
Data: <@ 4 > 40 E9 34 E9 F7 7F 00 00 00 00 00 00 00 00 00 00
{79} normal block at 0x000002854B0BAA50, 16 bytes long.
Data: < W1 > F8 57 31 E9 F7 7F 00 00 00 00 00 00 00 00 00 00
{78} normal block at 0x000002854B0BAB40, 16 bytes long.
Data: < W1 > D8 57 31 E9 F7 7F 00 00 00 00 00 00 00 00 00 00
{77} normal block at 0x000002854B0B9F60, 16 bytes long.
Data: <P 1 > 50 04 31 E9 F7 7F 00 00 00 00 00 00 00 00 00 00
{76} normal block at 0x000002854B0BA5A0, 16 bytes long.
Data: <0 1 > 30 04 31 E9 F7 7F 00 00 00 00 00 00 00 00 00 00
{75} normal block at 0x000002854B0B9F10, 16 bytes long.
Data: < 1 > E0 02 31 E9 F7 7F 00 00 00 00 00 00 00 00 00 00
{74} normal block at 0x000002854B0B9C90, 16 bytes long.
Data: < 1 > 10 04 31 E9 F7 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x000002854B0B9DD0, 16 bytes long.
Data: <p 1 > 70 04 31 E9 F7 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x000002854B0BA910, 16 bytes long.
Data: < / > 18 C0 2F E9 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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