| Name | PFKFB3_A41_A40_r0_1-QUICO_ATM_GAFF2_LOMAP_PFKFB3-2-5-RND8226_0 |
| Workunit | 31547076 |
| Created | 13 Dec 2025, 12:46:19 UTC |
| Sent | 13 Dec 2025, 12:46:22 UTC |
| Report deadline | 18 Dec 2025, 12:46:22 UTC |
| Received | 14 Dec 2025, 8:18:27 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 635377 |
| Run time | 10 hours 33 min 14 sec |
| CPU time | 10 hours 24 min 44 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 16,497.43 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 777.66 MB |
| Peak swap size | 7.01 GB |
| Peak disk usage | 3.70 GB |
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
13:48:29 (9112): wrapper (7.9.26016): starting
13:48:29 (9112): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A41_A40_0.pdb
QB_A41_A40_0.xml
QB_A41_A40_equil.pdb
QB_A41_A40.inpcrd
QB_A41_A40_input.yaml
QB_A41_A40_mdlambda.pdb
QB_A41_A40_min.pdb
QB_A41_A40_npt.pdb
QB_A41_A40.pdb
QB_A41_A40.prmtop
QB_A41_A40_sys.xml
QB_A41_A40_therm.pdb
run.bat
run.sh
13:48:35 (9112): Library/usr/bin/tar.exe exited; CPU time 0.000000
13:48:35 (9112): 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\14\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\14\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) : {3835545} normal block at 0x000002426263D0C0, 8 bytes long.
Data: < bB > 00 00 AB 62 42 02 00 00
..\lib\diagnostics_win.cpp(417) : {3833964} normal block at 0x00000242642FD8F0, 1080 bytes long.
Data: < ] > F0 5D 00 00 CD CD CD CD E0 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x0000024262631360, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
14:54:26 (10640): wrapper (7.9.26016): starting
14:54:26 (10640): 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\14\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1888} normal block at 0x000001DF13205ED0, 8 bytes long.
Data: < i > 00 00 69 13 DF 01 00 00
..\lib\diagnostics_win.cpp(417) : {307} normal block at 0x000001DF13206A90, 1080 bytes long.
Data: < . > 08 2E 00 00 CD CD CD CD B8 01 00 00 00 00 00 00
Object dump complete.
07:37:18 (6384): wrapper (7.9.26016): starting
07:37:18 (6384): 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\14\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
09:15:34 (6384): C:/Windows/system32/cmd.exe exited; CPU time 5719.468750
09:15:34 (6384): called boinc_finish(0)
0 bytes in 0 Free Blocks.
656 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: 105696163 bytes.
Dumping objects ->
{1977} normal block at 0x000002D0D6314E20, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1966} normal block at 0x000002D0D6314A30, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1955} normal block at 0x000002D0D6314F00, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1944} normal block at 0x000002D0D6314E90, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1933} normal block at 0x000002D0D63149C0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1902} normal block at 0x000002D0D63007D0, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1891} normal block at 0x000002D0D630A940, 200 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) : {1888} normal block at 0x000002D0D6316240, 8 bytes long.
Data: < > 00 00 83 D6 D0 02 00 00
{1086} normal block at 0x000002D0D630B0B0, 200 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{308} normal block at 0x000002D0D6315930, 8 bytes long.
Data: <`h1 > 60 68 31 D6 D0 02 00 00
{299} normal block at 0x000002D0D6302380, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{298} normal block at 0x000002D0D6315D40, 16 bytes long.
Data: <hg1 > 68 67 31 D6 D0 02 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x000002D0D63157A0, 16 bytes long.
Data: <@g1 > 40 67 31 D6 D0 02 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000002D0D630F7F0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{295} normal block at 0x000002D0D6315980, 16 bytes long.
Data: < g1 > 18 67 31 D6 D0 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000002D0D6315750, 16 bytes long.
Data: < f1 > F0 66 31 D6 D0 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000002D0D63158E0, 16 bytes long.
Data: < f1 > C8 66 31 D6 D0 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000002D0D6316060, 16 bytes long.
Data: < f1 > A0 66 31 D6 D0 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000002D0D6314DB0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{290} normal block at 0x000002D0D6315700, 16 bytes long.
Data: < / > A8 F2 2F D6 D0 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000002D0D630F5B0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{288} normal block at 0x000002D0D6316100, 16 bytes long.
Data: < / > 80 F2 2F D6 D0 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000002D0D6315BB0, 16 bytes long.
Data: <X / > 58 F2 2F D6 D0 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000002D0D6316010, 16 bytes long.
Data: <0 / > 30 F2 2F D6 D0 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000002D0D6315FC0, 16 bytes long.
Data: < / > 08 F2 2F D6 D0 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000002D0D6315F70, 16 bytes long.
Data: < / > E0 F1 2F D6 D0 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000002D0D6315840, 16 bytes long.
Data: < / > B8 F1 2F D6 D0 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000002D0D630F550, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{280} normal block at 0x000002D0D63161F0, 16 bytes long.
Data: < / > 90 F1 2F D6 D0 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000002D0D62FF190, 320 bytes long.
Data: < a1 P 0 > F0 61 31 D6 D0 02 00 00 50 F5 30 D6 D0 02 00 00
{278} normal block at 0x000002D0D6315B60, 16 bytes long.
Data: < f1 > 80 66 31 D6 D0 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000002D0D6316290, 16 bytes long.
Data: <Xf1 > 58 66 31 D6 D0 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000002D0D630FC10, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{275} normal block at 0x000002D0D6315F20, 16 bytes long.
Data: <0f1 > 30 66 31 D6 D0 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000002D0D630FD90, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{273} normal block at 0x000002D0D6315E80, 16 bytes long.
Data: <xe1 > 78 65 31 D6 D0 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000002D0D63157F0, 16 bytes long.
Data: <Pe1 > 50 65 31 D6 D0 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000002D0D6315660, 16 bytes long.
Data: <(e1 > 28 65 31 D6 D0 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000002D0D6315610, 16 bytes long.
Data: < e1 > 00 65 31 D6 D0 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000002D0D63155C0, 16 bytes long.
Data: < d1 > D8 64 31 D6 D0 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000002D0D6315A70, 16 bytes long.
Data: < d1 > B0 64 31 D6 D0 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000002D0D6315570, 16 bytes long.
Data: <@M1 > 40 4D 31 D6 D0 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000002D0D6314D40, 40 bytes long.
Data: <pU1 0 > 70 55 31 D6 D0 02 00 00 D0 07 30 D6 D0 02 00 00
{264} normal block at 0x000002D0D6315520, 16 bytes long.
Data: < d1 > 90 64 31 D6 D0 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000002D0D6315DE0, 16 bytes long.
Data: <hd1 > 68 64 31 D6 D0 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000002D0D630F6D0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{261} normal block at 0x000002D0D63156B0, 16 bytes long.
Data: <@d1 > 40 64 31 D6 D0 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000002D0D6316440, 992 bytes long.
Data: < V1 0 > B0 56 31 D6 D0 02 00 00 D0 F6 30 D6 D0 02 00 00
{96} normal block at 0x000002D0D6310330, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{95} normal block at 0x000002D0D630E050, 16 bytes long.
Data: < L1 > D0 4C 31 D6 D0 02 00 00 00 00 00 00 00 00 00 00
{94} normal block at 0x000002D0D6314CD0, 40 bytes long.
Data: <P 0 0 1 > 50 E0 30 D6 D0 02 00 00 30 03 31 D6 D0 02 00 00
{73} normal block at 0x000002D0D630D9C0, 16 bytes long.
Data: < > 80 EA 0B D6 F7 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x000002D0D630DDD0, 16 bytes long.
Data: <@ > 40 E9 0B D6 F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000002D0D630D920, 16 bytes long.
Data: < W > F8 57 08 D6 F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000002D0D630DB00, 16 bytes long.
Data: < W > D8 57 08 D6 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000002D0D630D510, 16 bytes long.
Data: <P > 50 04 08 D6 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000002D0D630D290, 16 bytes long.
Data: <0 > 30 04 08 D6 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000002D0D630E0F0, 16 bytes long.
Data: < > E0 02 08 D6 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000002D0D630D240, 16 bytes long.
Data: < > 10 04 08 D6 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000002D0D630E000, 16 bytes long.
Data: <p > 70 04 08 D6 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000002D0D630D1A0, 16 bytes long.
Data: < > 18 C0 06 D6 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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