Task 38581982
| Name | PFKFB3_A18_A21_r0_1-QUICO_ATM_GAFF2_LOMAP_PFKFB3-1-5-RND1255_1 |
| Workunit | 31546331 |
| Created | 12 Dec 2025, 18:20:09 UTC |
| Sent | 12 Dec 2025, 18:20:13 UTC |
| Report deadline | 17 Dec 2025, 18:20:13 UTC |
| Received | 13 Dec 2025, 14:07:20 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 642806 |
| Run time | 7 hours 46 min 29 sec |
| CPU time | 7 hours 19 min 35 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 22,494.54 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 772.91 MB |
| Peak swap size | 5.54 GB |
| Peak disk usage | 3.70 GB |
Stderr output
<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
13:28:07 (24120): wrapper (7.9.26016): starting
13:28:07 (24120): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A18_A21_0.pdb
QB_A18_A21_0.xml
QB_A18_A21_equil.pdb
QB_A18_A21.inpcrd
QB_A18_A21_input.yaml
QB_A18_A21_mdlambda.pdb
QB_A18_A21_min.pdb
QB_A18_A21_npt.pdb
QB_A18_A21.pdb
QB_A18_A21.prmtop
QB_A18_A21_sys.xml
QB_A18_A21_therm.pdb
run.bat
run.sh
13:28:09 (24120): Library/usr/bin/tar.exe exited; CPU time 0.000000
13:28:09 (24120): 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) : {3835149} normal block at 0x0000027BDDFA6300, 8 bytes long.
Data: < { > 00 00 AD DF 7B 02 00 00
..\lib\diagnostics_win.cpp(417) : {3833954} normal block at 0x0000027BDFBF0A50, 1080 bytes long.
Data: <$j > 24 6A 00 00 CD CD CD CD 18 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x0000027BDDFAA260, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
20:11:42 (24144): wrapper (7.9.26016): starting
20:11:42 (24144): 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) : {1497} normal block at 0x000001E133A429C0, 8 bytes long.
Data: < M5 > 00 00 4D 35 E1 01 00 00
..\lib\diagnostics_win.cpp(417) : {302} normal block at 0x000001E133A42270, 1080 bytes long.
Data: < v 4 > 1C 76 00 00 CD CD CD CD 34 01 00 00 00 00 00 00
Object dump complete.
08:53:07 (30356): wrapper (7.9.26016): starting
08:53:07 (30356): 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
09:04:31 (30356): C:/Windows/system32/cmd.exe exited; CPU time 546.375000
09:04:31 (30356): 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: 10811112 bytes.
Dumping objects ->
{1585} normal block at 0x0000023E9F70FA50, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1574} normal block at 0x0000023E9F70F9E0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1563} normal block at 0x0000023E9F70FB30, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1552} normal block at 0x0000023E9F710070, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1541} normal block at 0x0000023E9F70FEB0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1510} normal block at 0x0000023E9F70B7B0, 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) : {1497} normal block at 0x0000023E9F711F50, 8 bytes long.
Data: < > > 00 00 0D A1 3E 02 00 00
{303} normal block at 0x0000023E9F7123B0, 8 bytes long.
Data: < q > > 00 0E 71 9F 3E 02 00 00
{294} normal block at 0x0000023E9F70B690, 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 0x0000023E9F712130, 16 bytes long.
Data: <H+q > > 48 2B 71 9F 3E 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x0000023E9F712310, 16 bytes long.
Data: < +q > > 20 2B 71 9F 3E 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000023E9F70BCA0, 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 0x0000023E9F711C80, 16 bytes long.
Data: < *q > > F8 2A 71 9F 3E 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000023E9F711A00, 16 bytes long.
Data: < *q > > D0 2A 71 9F 3E 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000023E9F7116E0, 16 bytes long.
Data: < *q > > A8 2A 71 9F 3E 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000023E9F7119B0, 16 bytes long.
Data: < *q > > 80 2A 71 9F 3E 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000023E9F710000, 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 0x0000023E9F7120E0, 16 bytes long.
Data: <H o > > 48 CE 6F 9F 3E 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000023E9F70C6C0, 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 0x0000023E9F711F00, 16 bytes long.
Data: < o > > 20 CE 6F 9F 3E 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000023E9F711550, 16 bytes long.
Data: < o > > F8 CD 6F 9F 3E 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000023E9F711C30, 16 bytes long.
Data: < o > > D0 CD 6F 9F 3E 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000023E9F711EB0, 16 bytes long.
Data: < o > > A8 CD 6F 9F 3E 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000023E9F711BE0, 16 bytes long.
Data: < o > > 80 CD 6F 9F 3E 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000023E9F711D20, 16 bytes long.
Data: <X o > > 58 CD 6F 9F 3E 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000023E9F70C4E0, 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 0x0000023E9F711B90, 16 bytes long.
Data: <0 o > > 30 CD 6F 9F 3E 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000023E9F6FCD30, 320 bytes long.
Data: < q > p > > 90 1B 71 9F 3E 02 00 00 E0 C4 70 9F 3E 02 00 00
{273} normal block at 0x0000023E9F712090, 16 bytes long.
Data: <`*q > > 60 2A 71 9F 3E 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000023E9F712180, 16 bytes long.
Data: <8*q > > 38 2A 71 9F 3E 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000023E9F70C5A0, 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 0x0000023E9F7118C0, 16 bytes long.
Data: < *q > > 10 2A 71 9F 3E 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000023E9F70C2A0, 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 0x0000023E9F7115A0, 16 bytes long.
Data: <X)q > > 58 29 71 9F 3E 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000023E9F711E10, 16 bytes long.
Data: <0)q > > 30 29 71 9F 3E 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000023E9F7114B0, 16 bytes long.
Data: < )q > > 08 29 71 9F 3E 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000023E9F711460, 16 bytes long.
Data: < (q > > E0 28 71 9F 3E 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000023E9F711870, 16 bytes long.
Data: < (q > > B8 28 71 9F 3E 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000023E9F711640, 16 bytes long.
Data: < (q > > 90 28 71 9F 3E 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000023E9F7117D0, 16 bytes long.
Data: < q > > E0 00 71 9F 3E 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x0000023E9F7100E0, 40 bytes long.
Data: < q > p > > D0 17 71 9F 3E 02 00 00 B0 B7 70 9F 3E 02 00 00
{259} normal block at 0x0000023E9F712360, 16 bytes long.
Data: <p(q > > 70 28 71 9F 3E 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x0000023E9F711FF0, 16 bytes long.
Data: <H(q > > 48 28 71 9F 3E 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x0000023E9F70BD60, 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 0x0000023E9F711780, 16 bytes long.
Data: < (q > > 20 28 71 9F 3E 02 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x0000023E9F712820, 992 bytes long.
Data: < q > ` p > > 80 17 71 9F 3E 02 00 00 60 BD 70 9F 3E 02 00 00
{91} normal block at 0x0000023E9F70C780, 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 0x0000023E9F7062E0, 16 bytes long.
Data: < p > > 20 FF 70 9F 3E 02 00 00 00 00 00 00 00 00 00 00
{89} normal block at 0x0000023E9F70FF20, 40 bytes long.
Data: < bp > p > > E0 62 70 9F 3E 02 00 00 80 C7 70 9F 3E 02 00 00
{68} normal block at 0x0000023E9F706D30, 16 bytes long.
Data: < / > 80 EA AD 2F F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000023E9F706010, 16 bytes long.
Data: <@ / > 40 E9 AD 2F F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000023E9F706E70, 16 bytes long.
Data: < W / > F8 57 AA 2F F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000023E9F7063D0, 16 bytes long.
Data: < W / > D8 57 AA 2F F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000023E9F706C40, 16 bytes long.
Data: <P / > 50 04 AA 2F F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000023E9F706380, 16 bytes long.
Data: <0 / > 30 04 AA 2F F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000023E9F706A60, 16 bytes long.
Data: < / > E0 02 AA 2F F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x0000023E9F706290, 16 bytes long.
Data: < / > 10 04 AA 2F F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x0000023E9F706470, 16 bytes long.
Data: <p / > 70 04 AA 2F F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x0000023E9F705FC0, 16 bytes long.
Data: < / > 18 C0 A8 2F F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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