Task 38582941
| Name | PFKFB3_A27_A10_r0_3-QUICO_ATM_GAFF2_LOMAP_PFKFB3-1-5-RND6872_0 |
| Workunit | 31547167 |
| Created | 13 Dec 2025, 15:25:35 UTC |
| Sent | 13 Dec 2025, 15:25:43 UTC |
| Report deadline | 18 Dec 2025, 15:25:43 UTC |
| Received | 14 Dec 2025, 10:24:58 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 607149 |
| Run time | 5 hours 9 min 37 sec |
| CPU time | 5 hours 9 min 37 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 20,852.87 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 770.26 MB |
| Peak swap size | 7.01 GB |
| Peak disk usage | 3.94 GB |
Stderr output
<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
08:27:46 (135420): wrapper (7.9.26016): starting
08:27:46 (135420): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A10_0.pdb
QB_A27_A10_0.xml
QB_A27_A10_equil.pdb
QB_A27_A10.inpcrd
QB_A27_A10_input.yaml
QB_A27_A10_mdlambda.pdb
QB_A27_A10_min.pdb
QB_A27_A10_npt.pdb
QB_A27_A10.pdb
QB_A27_A10.prmtop
QB_A27_A10_sys.xml
QB_A27_A10_therm.pdb
run.bat
run.sh
08:27:48 (135420): Library/usr/bin/tar.exe exited; CPU time 0.015625
08:27:48 (135420): 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\16\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\16\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) : {3835507} normal block at 0x000001E9618F69B0, 8 bytes long.
Data: < a > 00 00 8C 61 E9 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833958} normal block at 0x000001E9634787E0, 1080 bytes long.
Data: < > 20 04 02 00 CD CD CD CD 1C 03 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001E961900620, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
01:21:16 (170236): wrapper (7.9.26016): starting
01:21:16 (170236): 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\16\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1853} normal block at 0x0000024034241BA0, 8 bytes long.
Data: < 5@ > 00 00 B4 35 40 02 00 00
..\lib\diagnostics_win.cpp(417) : {304} normal block at 0x0000024034243F30, 1080 bytes long.
Data: < P > 04 A6 02 00 CD CD CD CD 50 01 00 00 00 00 00 00
Object dump complete.
01:27:33 (168212): wrapper (7.9.26016): starting
01:27:33 (168212): 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\16\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1853} normal block at 0x0000017E4B0C3590, 8 bytes long.
Data: < L~ > 00 00 AF 4C 7E 01 00 00
..\lib\diagnostics_win.cpp(417) : {304} normal block at 0x0000017E4B0C5BA0, 1080 bytes long.
Data: < L > 90 9D 02 00 CD CD CD CD 4C 01 00 00 00 00 00 00
Object dump complete.
01:47:44 (172464): wrapper (7.9.26016): starting
01:47:44 (172464): 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\16\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1853} normal block at 0x00000198978B2920, 8 bytes long.
Data: < > 00 00 88 97 98 01 00 00
..\lib\diagnostics_win.cpp(417) : {304} normal block at 0x00000198978B4A80, 1080 bytes long.
Data: < 7 > 88 37 02 00 CD CD CD CD AC 00 00 00 00 00 00 00
Object dump complete.
02:27:50 (172812): wrapper (7.9.26016): starting
02:27:50 (172812): 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\16\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1853} normal block at 0x000001FD987D2130, 8 bytes long.
Data: < x > 00 00 78 98 FD 01 00 00
..\lib\diagnostics_win.cpp(417) : {304} normal block at 0x000001FD987D39D0, 1080 bytes long.
Data: <\ D > 5C A0 02 00 CD CD CD CD 44 01 00 00 00 00 00 00
Object dump complete.
02:42:12 (174336): wrapper (7.9.26016): starting
02:42:12 (174336): 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\16\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
03:23:13 (174336): C:/Windows/system32/cmd.exe exited; CPU time 2261.593750
03:23:13 (174336): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 53564829 bytes.
Dumping objects ->
{1942} normal block at 0x000001ACA2CFCAA0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1931} normal block at 0x000001ACA2CFCA30, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1920} normal block at 0x000001ACA2CFC560, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1909} normal block at 0x000001ACA2CFC6B0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1898} normal block at 0x000001ACA2CFC870, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1867} normal block at 0x000001ACA2CEBAC0, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1856} normal block at 0x000001ACA2CE91A0, 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) : {1853} normal block at 0x000001ACA2D02C60, 8 bytes long.
Data: < > 00 00 CD A2 AC 01 00 00
{1057} normal block at 0x000001ACA2CEBCD0, 102 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{305} normal block at 0x000001ACA2D03750, 8 bytes long.
Data: < P > E0 50 D0 A2 AC 01 00 00
{296} normal block at 0x000001ACA2D027F0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{295} normal block at 0x000001ACA2D03250, 16 bytes long.
Data: < O > E8 4F D0 A2 AC 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001ACA2D03160, 16 bytes long.
Data: < O > C0 4F D0 A2 AC 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001ACA2CFE7A0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{292} normal block at 0x000001ACA2D030C0, 16 bytes long.
Data: < O > 98 4F D0 A2 AC 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001ACA2D03070, 16 bytes long.
Data: <pO > 70 4F D0 A2 AC 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001ACA2D03480, 16 bytes long.
Data: <HO > 48 4F D0 A2 AC 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001ACA2D03020, 16 bytes long.
Data: < O > 20 4F D0 A2 AC 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001ACA2CFC4F0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{287} normal block at 0x000001ACA2D02FD0, 16 bytes long.
Data: < ' > 88 27 D0 A2 AC 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001ACA2CFE980, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{285} normal block at 0x000001ACA2D02B70, 16 bytes long.
Data: <`' > 60 27 D0 A2 AC 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001ACA2D02B20, 16 bytes long.
Data: <8' > 38 27 D0 A2 AC 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001ACA2D02AD0, 16 bytes long.
Data: < ' > 10 27 D0 A2 AC 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001ACA2D02F30, 16 bytes long.
Data: < & > E8 26 D0 A2 AC 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001ACA2D02E90, 16 bytes long.
Data: < & > C0 26 D0 A2 AC 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001ACA2D02BC0, 16 bytes long.
Data: < & > 98 26 D0 A2 AC 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001ACA2CFE740, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{277} normal block at 0x000001ACA2D02940, 16 bytes long.
Data: <p& > 70 26 D0 A2 AC 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001ACA2D02670, 320 bytes long.
Data: <@) @ > 40 29 D0 A2 AC 01 00 00 40 E7 CF A2 AC 01 00 00
{275} normal block at 0x000001ACA2D02DA0, 16 bytes long.
Data: < O > 00 4F D0 A2 AC 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001ACA2D029E0, 16 bytes long.
Data: < N > D8 4E D0 A2 AC 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001ACA2CFE6E0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{272} normal block at 0x000001ACA2D03110, 16 bytes long.
Data: < N > B0 4E D0 A2 AC 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001ACA2CFE680, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{270} normal block at 0x000001ACA2D02D50, 16 bytes long.
Data: < M > F8 4D D0 A2 AC 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001ACA2D03840, 16 bytes long.
Data: < M > D0 4D D0 A2 AC 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001ACA2D02C10, 16 bytes long.
Data: < M > A8 4D D0 A2 AC 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001ACA2D02990, 16 bytes long.
Data: < M > 80 4D D0 A2 AC 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001ACA2D02E40, 16 bytes long.
Data: <XM > 58 4D D0 A2 AC 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001ACA2D02D00, 16 bytes long.
Data: <0M > 30 4D D0 A2 AC 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001ACA2D02A80, 16 bytes long.
Data: < > 00 C8 CF A2 AC 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001ACA2CFC800, 40 bytes long.
Data: < * > 80 2A D0 A2 AC 01 00 00 C0 BA CE A2 AC 01 00 00
{261} normal block at 0x000001ACA2D02CB0, 16 bytes long.
Data: < M > 10 4D D0 A2 AC 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001ACA2D037F0, 16 bytes long.
Data: < L > E8 4C D0 A2 AC 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001ACA2CFE800, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{258} normal block at 0x000001ACA2D037A0, 16 bytes long.
Data: < L > C0 4C D0 A2 AC 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001ACA2D04CC0, 992 bytes long.
Data: < 7 > A0 37 D0 A2 AC 01 00 00 00 E8 CF A2 AC 01 00 00
{93} normal block at 0x000001ACA2CFE8C0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{92} normal block at 0x000001ACA2CF8440, 16 bytes long.
Data: < > 90 C7 CF A2 AC 01 00 00 00 00 00 00 00 00 00 00
{91} normal block at 0x000001ACA2CFC790, 40 bytes long.
Data: <@ > 40 84 CF A2 AC 01 00 00 C0 E8 CF A2 AC 01 00 00
{70} normal block at 0x000001ACA2CF8350, 16 bytes long.
Data: < M > 80 EA 4D C9 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001ACA2CF7900, 16 bytes long.
Data: <@ M > 40 E9 4D C9 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001ACA2CF7770, 16 bytes long.
Data: < WJ > F8 57 4A C9 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001ACA2CF7720, 16 bytes long.
Data: < WJ > D8 57 4A C9 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001ACA2CF7B30, 16 bytes long.
Data: <P J > 50 04 4A C9 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001ACA2CF8580, 16 bytes long.
Data: <0 J > 30 04 4A C9 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001ACA2CF7BD0, 16 bytes long.
Data: < J > E0 02 4A C9 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001ACA2CF7DB0, 16 bytes long.
Data: < J > 10 04 4A C9 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001ACA2CF7860, 16 bytes long.
Data: <p J > 70 04 4A C9 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001ACA2CF7F40, 16 bytes long.
Data: < H > 18 C0 48 C9 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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