Task 38582220
| Name | PFKFB3_A12_A08_r0_1-QUICO_ATM_GAFF2_LOMAP_PFKFB3-2-5-RND9388_0 |
| Workunit | 31546563 |
| Created | 12 Dec 2025, 23:35:18 UTC |
| Sent | 12 Dec 2025, 23:35:20 UTC |
| Report deadline | 17 Dec 2025, 23:35:20 UTC |
| Received | 13 Dec 2025, 17:56:04 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 609955 |
| Run time | 6 hours 33 min 39 sec |
| CPU time | 6 hours 33 min 39 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 22,593.39 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 791.58 MB |
| Peak swap size | 10.02 GB |
| Peak disk usage | 3.67 GB |
Stderr output
<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
11:37:49 (17960): wrapper (7.9.26016): starting
11:37:49 (17960): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A12_A08_0.pdb
QB_A12_A08_0.xml
QB_A12_A08_equil.pdb
QB_A12_A08.inpcrd
QB_A12_A08_input.yaml
QB_A12_A08_mdlambda.pdb
QB_A12_A08_min.pdb
QB_A12_A08_npt.pdb
QB_A12_A08.pdb
QB_A12_A08.prmtop
QB_A12_A08_sys.xml
QB_A12_A08_therm.pdb
run.bat
run.sh
11:37:51 (17960): Library/usr/bin/tar.exe exited; CPU time 0.015625
11:37:51 (17960): 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:\BOINC\slots\10\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:\BOINC\slots\10\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) : {3835493} normal block at 0x000001A9F518E5E0, 8 bytes long.
Data: < > 00 00 15 F5 A9 01 00 00
..\lib\diagnostics_win.cpp(417) : {3834072} normal block at 0x000001A9F517DFE0, 1080 bytes long.
Data: < U , > 20 55 00 00 CD CD CD CD 2C 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x000001A9F51810E0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
20:28:56 (24388): wrapper (7.9.26016): starting
20:28:56 (24388): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
ƒTƒuƒfƒBƒŒƒNƒgƒŠ‚Ü‚½‚̓tƒ@ƒCƒ‹ D:\BOINC\slots\10\tmp ‚ÍŠù‚É‘¶Ý‚µ‚Ü‚·B
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
02:43:49 (24388): C:/Windows/system32/cmd.exe exited; CPU time 22790.031250
02:43:49 (24388): called boinc_finish(0)
0 bytes in 0 Free Blocks.
456 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: 453258799 bytes.
Dumping objects ->
{1819} normal block at 0x000001E575AA54B0, 48 bytes long.
Data: <PATH=D:\BOINC\sl> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C
{1808} normal block at 0x000001E575AA0440, 32 bytes long.
Data: <HOME=D:\BOINC\sl> 48 4F 4D 45 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C
{1797} normal block at 0x000001E575A9FEA0, 32 bytes long.
Data: <TMP=D:\BOINC\slo> 54 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 6F
{1786} normal block at 0x000001E575AA0080, 32 bytes long.
Data: <TEMP=D:\BOINC\sl> 54 45 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C
{1775} normal block at 0x000001E575A9FF00, 32 bytes long.
Data: <TMPDIR=D:\BOINC\> 54 4D 50 44 49 52 3D 44 3A 5C 42 4F 49 4E 43 5C
{1744} normal block at 0x000001E575AA5BB0, 48 bytes long.
Data: <PATH=D:\BOINC\sl> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C
{1733} normal block at 0x000001E575A8E3A0, 140 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) : {1730} normal block at 0x000001E575AA6890, 8 bytes long.
Data: < u > 00 00 A0 75 E5 01 00 00
{1008} normal block at 0x000001E575A8D330, 140 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{310} normal block at 0x000001E575AA61B0, 8 bytes long.
Data: <Pv u > 50 76 AA 75 E5 01 00 00
{301} normal block at 0x000001E575A928C0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{300} normal block at 0x000001E575AA6520, 16 bytes long.
Data: <Xu u > 58 75 AA 75 E5 01 00 00 00 00 00 00 00 00 00 00
{299} normal block at 0x000001E575AA64D0, 16 bytes long.
Data: <0u u > 30 75 AA 75 E5 01 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x000001E575A9FBA0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{297} normal block at 0x000001E575AA6340, 16 bytes long.
Data: < u u > 08 75 AA 75 E5 01 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000001E575AA62A0, 16 bytes long.
Data: < t u > E0 74 AA 75 E5 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001E575AA6610, 16 bytes long.
Data: < t u > B8 74 AA 75 E5 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001E575AA6250, 16 bytes long.
Data: < t u > 90 74 AA 75 E5 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001E575AA5AD0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{292} normal block at 0x000001E575AA6200, 16 bytes long.
Data: <x u > 78 19 AA 75 E5 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001E575AA0800, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{290} normal block at 0x000001E575AA62F0, 16 bytes long.
Data: <P u > 50 19 AA 75 E5 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001E575AA6840, 16 bytes long.
Data: <( u > 28 19 AA 75 E5 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001E575AA67F0, 16 bytes long.
Data: < u > 00 19 AA 75 E5 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001E575AA67A0, 16 bytes long.
Data: < u > D8 18 AA 75 E5 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001E575AA6390, 16 bytes long.
Data: < u > B0 18 AA 75 E5 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001E575AA6C50, 16 bytes long.
Data: < u > 88 18 AA 75 E5 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001E575A9FFC0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{282} normal block at 0x000001E575AA6FC0, 16 bytes long.
Data: <` u > 60 18 AA 75 E5 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001E575AA1860, 320 bytes long.
Data: < o u u > C0 6F AA 75 E5 01 00 00 C0 FF A9 75 E5 01 00 00
{280} normal block at 0x000001E575AA6E30, 16 bytes long.
Data: <pt u > 70 74 AA 75 E5 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001E575AA6480, 16 bytes long.
Data: <Ht u > 48 74 AA 75 E5 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001E575AA0740, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{277} normal block at 0x000001E575AA6CA0, 16 bytes long.
Data: < t u > 20 74 AA 75 E5 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001E575AA08C0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{275} normal block at 0x000001E575AA7010, 16 bytes long.
Data: <hs u > 68 73 AA 75 E5 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001E575AA6F70, 16 bytes long.
Data: <@s u > 40 73 AA 75 E5 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001E575AA6750, 16 bytes long.
Data: < s u > 18 73 AA 75 E5 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001E575AA6F20, 16 bytes long.
Data: < r u > F0 72 AA 75 E5 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001E575AA60C0, 16 bytes long.
Data: < r u > C8 72 AA 75 E5 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001E575AA6160, 16 bytes long.
Data: < r u > A0 72 AA 75 E5 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001E575AA6C00, 16 bytes long.
Data: <@[ u > 40 5B AA 75 E5 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001E575AA5B40, 40 bytes long.
Data: < l u [ u > 00 6C AA 75 E5 01 00 00 B0 5B AA 75 E5 01 00 00
{266} normal block at 0x000001E575AA68E0, 16 bytes long.
Data: < r u > 80 72 AA 75 E5 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001E575AA6A20, 16 bytes long.
Data: <Xr u > 58 72 AA 75 E5 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001E575A9FE40, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{263} normal block at 0x000001E575AA63E0, 16 bytes long.
Data: <0r u > 30 72 AA 75 E5 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001E575AA7230, 992 bytes long.
Data: < c u @ u > E0 63 AA 75 E5 01 00 00 40 FE A9 75 E5 01 00 00
{98} normal block at 0x000001E575AA03E0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{97} normal block at 0x000001E575A9DE00, 16 bytes long.
Data: < u > D0 BD A8 75 E5 01 00 00 00 00 00 00 00 00 00 00
{96} normal block at 0x000001E575A8BDD0, 40 bytes long.
Data: < u u > 00 DE A9 75 E5 01 00 00 E0 03 AA 75 E5 01 00 00
{73} normal block at 0x000001E575A9E030, 16 bytes long.
Data: < Sg > 80 EA 53 67 F6 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x000001E575A9E710, 16 bytes long.
Data: <@ Sg > 40 E9 53 67 F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000001E575A9E2B0, 16 bytes long.
Data: < WPg > F8 57 50 67 F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001E575A9DB30, 16 bytes long.
Data: < WPg > D8 57 50 67 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001E575A9DA90, 16 bytes long.
Data: <P Pg > 50 04 50 67 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001E575A9E4E0, 16 bytes long.
Data: <0 Pg > 30 04 50 67 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001E575A9E760, 16 bytes long.
Data: < Pg > E0 02 50 67 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001E575A9E800, 16 bytes long.
Data: < Pg > 10 04 50 67 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001E575A9D9F0, 16 bytes long.
Data: <p Pg > 70 04 50 67 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001E575A9DA40, 16 bytes long.
Data: < Ng > 18 C0 4E 67 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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