Task 38581101
| Name | PFKFB3_A13_A36_r0_2-QUICO_ATM_GAFF2_LOMAP_PFKFB3-0-5-RND0030_0 |
| Workunit | 31545627 |
| Created | 12 Dec 2025, 10:34:17 UTC |
| Sent | 12 Dec 2025, 10:34:22 UTC |
| Report deadline | 17 Dec 2025, 10:34:22 UTC |
| Received | 13 Dec 2025, 10:52:13 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 648003 |
| Run time | 7 hours 17 min 24 sec |
| CPU time | 6 hours 50 min 8 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 17,039.33 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 825.49 MB |
| Peak swap size | 13.06 GB |
| Peak disk usage | 4.21 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
02:20:07 (17440): wrapper (7.9.26016): starting
02:20:07 (17440): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A13_A36_0.pdb
QB_A13_A36_0.xml
QB_A13_A36_equil.pdb
QB_A13_A36.inpcrd
QB_A13_A36_input.yaml
QB_A13_A36_mdlambda.pdb
QB_A13_A36_min.pdb
QB_A13_A36_npt.pdb
QB_A13_A36.pdb
QB_A13_A36.prmtop
QB_A13_A36_sys.xml
QB_A13_A36_therm.pdb
run.bat
run.sh
02:20:10 (17440): Library/usr/bin/tar.exe exited; CPU time 0.000000
02:20:10 (17440): 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\20\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\20\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 0x00000182F998D170, 8 bytes long.
Data: < > 00 00 91 F9 82 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833956} normal block at 0x00000182FB65E9D0, 1080 bytes long.
Data: < = > AC 3D 00 00 CD CD CD CD 9C 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x00000182F99813C0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
09:28:48 (14308): wrapper (7.9.26016): starting
09:28:48 (14308): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Un sous-r‚pertoire ou un fichier D:\Boinc\slots\20\tmp existe d‚j….
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
09:42:59 (14308): C:/Windows/system32/cmd.exe exited; CPU time 652.671875
09:42:59 (14308): called boinc_finish(0)
0 bytes in 0 Free Blocks.
380 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: 12261255 bytes.
Dumping objects ->
{1607} normal block at 0x000001E2AB2E5C40, 48 bytes long.
Data: <PATH=D:\Boinc\sl> 50 41 54 48 3D 44 3A 5C 42 6F 69 6E 63 5C 73 6C
{1596} normal block at 0x000001E2AB2E12F0, 32 bytes long.
Data: <HOME=D:\Boinc\sl> 48 4F 4D 45 3D 44 3A 5C 42 6F 69 6E 63 5C 73 6C
{1585} normal block at 0x000001E2AB2E1EF0, 32 bytes long.
Data: <TMP=D:\Boinc\slo> 54 4D 50 3D 44 3A 5C 42 6F 69 6E 63 5C 73 6C 6F
{1574} normal block at 0x000001E2AB2E1350, 32 bytes long.
Data: <TEMP=D:\Boinc\sl> 54 45 4D 50 3D 44 3A 5C 42 6F 69 6E 63 5C 73 6C
{1563} normal block at 0x000001E2AB2E13B0, 32 bytes long.
Data: <TMPDIR=D:\Boinc\> 54 4D 50 44 49 52 3D 44 3A 5C 42 6F 69 6E 63 5C
{1532} normal block at 0x000001E2AB2E5930, 48 bytes long.
Data: <PATH=D:\Boinc\sl> 50 41 54 48 3D 44 3A 5C 42 6F 69 6E 63 5C 73 6C
{1521} normal block at 0x000001E2AB2CBE20, 102 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) : {1518} normal block at 0x000001E2AB2E6C10, 8 bytes long.
Data: < { > 00 00 7B AB E2 01 00 00
{906} normal block at 0x000001E2AB2CB120, 102 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{304} normal block at 0x000001E2AB2E6A80, 8 bytes long.
Data: < r. > 80 72 2E AB E2 01 00 00
{295} normal block at 0x000001E2AB2D1B10, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{294} normal block at 0x000001E2AB2E62B0, 16 bytes long.
Data: < q. > 88 71 2E AB E2 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001E2AB2E64E0, 16 bytes long.
Data: <`q. > 60 71 2E AB E2 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001E2AB2E1A10, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{291} normal block at 0x000001E2AB2E68A0, 16 bytes long.
Data: <8q. > 38 71 2E AB E2 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001E2AB2E6A30, 16 bytes long.
Data: < q. > 10 71 2E AB E2 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001E2AB2E69E0, 16 bytes long.
Data: < p. > E8 70 2E AB E2 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001E2AB2E60D0, 16 bytes long.
Data: < p. > C0 70 2E AB E2 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001E2AB2E5A80, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{286} normal block at 0x000001E2AB2E63A0, 16 bytes long.
Data: <X , > 58 EE 2C AB E2 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001E2AB2E20D0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{284} normal block at 0x000001E2AB2E6260, 16 bytes long.
Data: <0 , > 30 EE 2C AB E2 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001E2AB2E6D50, 16 bytes long.
Data: < , > 08 EE 2C AB E2 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001E2AB2E6850, 16 bytes long.
Data: < , > E0 ED 2C AB E2 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001E2AB2E6AD0, 16 bytes long.
Data: < , > B8 ED 2C AB E2 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001E2AB2E6C60, 16 bytes long.
Data: < , > 90 ED 2C AB E2 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001E2AB2E5EA0, 16 bytes long.
Data: <h , > 68 ED 2C AB E2 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001E2AB2E15F0, 32 bytes long.
Data: <CUDA_DEVICE=1 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 31 00 50 55
{276} normal block at 0x000001E2AB2E67B0, 16 bytes long.
Data: <@ , > 40 ED 2C AB E2 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001E2AB2CED40, 320 bytes long.
Data: < g. . > B0 67 2E AB E2 01 00 00 F0 15 2E AB E2 01 00 00
{274} normal block at 0x000001E2AB2E65D0, 16 bytes long.
Data: < p. > A0 70 2E AB E2 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001E2AB2E6580, 16 bytes long.
Data: <xp. > 78 70 2E AB E2 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001E2AB2E1590, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{271} normal block at 0x000001E2AB2E6530, 16 bytes long.
Data: <Pp. > 50 70 2E AB E2 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001E2AB2E1DD0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{269} normal block at 0x000001E2AB2E6300, 16 bytes long.
Data: < o. > 98 6F 2E AB E2 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001E2AB2E6120, 16 bytes long.
Data: <po. > 70 6F 2E AB E2 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001E2AB2E6DF0, 16 bytes long.
Data: <Ho. > 48 6F 2E AB E2 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001E2AB2E6B20, 16 bytes long.
Data: < o. > 20 6F 2E AB E2 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001E2AB2E6760, 16 bytes long.
Data: < n. > F8 6E 2E AB E2 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001E2AB2E6800, 16 bytes long.
Data: < n. > D0 6E 2E AB E2 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001E2AB2E6030, 16 bytes long.
Data: < W. > E0 57 2E AB E2 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001E2AB2E57E0, 40 bytes long.
Data: <0`. 0Y. > 30 60 2E AB E2 01 00 00 30 59 2E AB E2 01 00 00
{260} normal block at 0x000001E2AB2E6DA0, 16 bytes long.
Data: < n. > B0 6E 2E AB E2 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001E2AB2E6710, 16 bytes long.
Data: < n. > 88 6E 2E AB E2 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001E2AB2E1710, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{257} normal block at 0x000001E2AB2E6990, 16 bytes long.
Data: <`n. > 60 6E 2E AB E2 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000001E2AB2E6E60, 992 bytes long.
Data: < i. . > 90 69 2E AB E2 01 00 00 10 17 2E AB E2 01 00 00
{92} normal block at 0x000001E2AB2E1D70, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{91} normal block at 0x000001E2AB2DE6E0, 16 bytes long.
Data: < , > C0 D8 2C AB E2 01 00 00 00 00 00 00 00 00 00 00
{90} normal block at 0x000001E2AB2CD8C0, 40 bytes long.
Data: < - p . > E0 E6 2D AB E2 01 00 00 70 1D 2E AB E2 01 00 00
{69} normal block at 0x000001E2AB2DE690, 16 bytes long.
Data: < G > 80 EA 09 47 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001E2AB2DDF10, 16 bytes long.
Data: <@ G > 40 E9 09 47 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001E2AB2DE550, 16 bytes long.
Data: < W G > F8 57 06 47 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001E2AB2DDEC0, 16 bytes long.
Data: < W G > D8 57 06 47 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001E2AB2DDC90, 16 bytes long.
Data: <P G > 50 04 06 47 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001E2AB2DDCE0, 16 bytes long.
Data: <0 G > 30 04 06 47 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001E2AB2DE870, 16 bytes long.
Data: < G > E0 02 06 47 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001E2AB2DDE20, 16 bytes long.
Data: < G > 10 04 06 47 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001E2AB2DDD80, 16 bytes long.
Data: <p G > 70 04 06 47 F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001E2AB2DE140, 16 bytes long.
Data: < G > 18 C0 04 47 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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