Task 38581208
| Name | PFKFB3_A27_A10_r0_4-QUICO_ATM_GAFF2_LOMAP_PFKFB3-0-5-RND8896_0 |
| Workunit | 31545734 |
| Created | 12 Dec 2025, 10:38:58 UTC |
| Sent | 12 Dec 2025, 10:39:03 UTC |
| Report deadline | 17 Dec 2025, 10:39:03 UTC |
| Received | 13 Dec 2025, 5:56:39 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 607149 |
| Run time | 4 hours 56 min 49 sec |
| CPU time | 4 hours 56 min 49 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 | 766.46 MB |
| Peak swap size | 7.01 GB |
| Peak disk usage | 3.61 GB |
Stderr output
<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
08:57:14 (84536): wrapper (7.9.26016): starting
08:57:14 (84536): 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
08:57:17 (84536): Library/usr/bin/tar.exe exited; CPU time 0.015625
08:57:17 (84536): 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 0x00000231DC6C6D70, 8 bytes long.
Data: < ! 1 > 00 00 21 DE 31 02 00 00
..\lib\diagnostics_win.cpp(417) : {3833958} normal block at 0x00000231DE3B87E0, 1080 bytes long.
Data: < y > F4 79 01 00 CD CD CD CD AC 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x00000231DC6D0620, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
10:16:20 (99792): wrapper (7.9.26016): starting
10:16:20 (99792): 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 0x00000262B32B3330, 8 bytes long.
Data: < ( b > 00 00 28 B3 62 02 00 00
..\lib\diagnostics_win.cpp(417) : {304} normal block at 0x00000262B32B4F40, 1080 bytes long.
Data: < D > 80 14 00 00 CD CD CD CD 44 01 00 00 00 00 00 00
Object dump complete.
10:23:09 (7312): wrapper (7.9.26016): starting
10:23:09 (7312): 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 0x000001281EB71D40, 8 bytes long.
Data: < G ( > 00 00 47 20 28 01 00 00
..\lib\diagnostics_win.cpp(417) : {304} normal block at 0x000001281EB73EA0, 1080 bytes long.
Data: <t" D > 74 22 01 00 CD CD CD CD 44 01 00 00 00 00 00 00
Object dump complete.
14:21:46 (98276): wrapper (7.9.26016): starting
14:21:46 (98276): 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 0x00000263E79C1A60, 8 bytes long.
Data: < c > 00 00 98 E7 63 02 00 00
..\lib\diagnostics_win.cpp(417) : {304} normal block at 0x00000263E79C3F30, 1080 bytes long.
Data: < L > 90 81 01 00 CD CD CD CD 4C 01 00 00 00 00 00 00
Object dump complete.
14:32:31 (97236): wrapper (7.9.26016): starting
14:32:31 (97236): 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 0x000002761C911B00, 8 bytes long.
Data: < ! v > 00 00 21 1E 76 02 00 00
..\lib\diagnostics_win.cpp(417) : {304} normal block at 0x000002761C913F30, 1080 bytes long.
Data: < o D > A4 6F 01 00 CD CD CD CD 44 01 00 00 00 00 00 00
Object dump complete.
15:42:11 (109852): wrapper (7.9.26016): starting
15:42:11 (109852): 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 0x0000012B6FEC3810, 8 bytes long.
Data: < q+ > 00 00 82 71 2B 01 00 00
..\lib\diagnostics_win.cpp(417) : {304} normal block at 0x0000012B6FEC5D10, 1080 bytes long.
Data: < X > 20 9C 01 00 CD CD CD CD 58 01 00 00 00 00 00 00
Object dump complete.
16:15:54 (110696): wrapper (7.9.26016): starting
16:15:54 (110696): 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 0x000001A0C0BC1790, 8 bytes long.
Data: < T > 00 00 54 C2 A0 01 00 00
..\lib\diagnostics_win.cpp(417) : {304} normal block at 0x000001A0C0BC3F30, 1080 bytes long.
Data: <t L > 74 A6 01 00 CD CD CD CD 4C 01 00 00 00 00 00 00
Object dump complete.
16:22:57 (109692): wrapper (7.9.26016): starting
16:22:57 (109692): 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 0x0000015C94C92150, 8 bytes long.
Data: < a \ > 00 00 61 96 5C 01 00 00
..\lib\diagnostics_win.cpp(417) : {304} normal block at 0x0000015C94C93EA0, 1080 bytes long.
Data: < ` > 90 8A 01 00 CD CD CD CD 60 01 00 00 00 00 00 00
Object dump complete.
21:50:10 (27048): wrapper (7.9.26016): starting
21:50:10 (27048): 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
22:54:11 (27048): C:/Windows/system32/cmd.exe exited; CPU time 3617.875000
22:54:11 (27048): 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: 80290963 bytes.
Dumping objects ->
{1942} normal block at 0x000001FBCA59D1F0, 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 0x000001FBCA59D5E0, 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 0x000001FBCA59D420, 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 0x000001FBCA59D570, 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 0x000001FBCA59D8F0, 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 0x000001FBCA58BA90, 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 0x000001FBCA585EE0, 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 0x000001FBCA5A2420, 8 bytes long.
Data: < W > 00 00 57 CA FB 01 00 00
{1057} normal block at 0x000001FBCA59D0F0, 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 0x000001FBCA5A1AC0, 8 bytes long.
Data: <@?Z > 40 3F 5A CA FB 01 00 00
{296} normal block at 0x000001FBCA58B200, 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 0x000001FBCA5A23D0, 16 bytes long.
Data: <H>Z > 48 3E 5A CA FB 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001FBCA5A2240, 16 bytes long.
Data: < >Z > 20 3E 5A CA FB 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001FBCA59C1F0, 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 0x000001FBCA5A21F0, 16 bytes long.
Data: < =Z > F8 3D 5A CA FB 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001FBCA5A2100, 16 bytes long.
Data: < =Z > D0 3D 5A CA FB 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001FBCA5A20B0, 16 bytes long.
Data: < =Z > A8 3D 5A CA FB 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001FBCA5A22E0, 16 bytes long.
Data: < =Z > 80 3D 5A CA FB 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001FBCA59D500, 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 0x000001FBCA5A1C00, 16 bytes long.
Data: <x^X > 78 5E 58 CA FB 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001FBCA59BE30, 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 0x000001FBCA5A2010, 16 bytes long.
Data: <P^X > 50 5E 58 CA FB 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001FBCA5A1FC0, 16 bytes long.
Data: <(^X > 28 5E 58 CA FB 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001FBCA5A2330, 16 bytes long.
Data: < ^X > 00 5E 58 CA FB 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001FBCA5A1F20, 16 bytes long.
Data: < ]X > D8 5D 58 CA FB 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001FBCA5A1840, 16 bytes long.
Data: < ]X > B0 5D 58 CA FB 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001FBCA5A1ED0, 16 bytes long.
Data: < ]X > 88 5D 58 CA FB 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001FBCA59C370, 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 0x000001FBCA5A1A70, 16 bytes long.
Data: <`]X > 60 5D 58 CA FB 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001FBCA585D60, 320 bytes long.
Data: <p Z p Y > 70 1A 5A CA FB 01 00 00 70 C3 59 CA FB 01 00 00
{275} normal block at 0x000001FBCA5A1F70, 16 bytes long.
Data: <`=Z > 60 3D 5A CA FB 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001FBCA5A1930, 16 bytes long.
Data: <8=Z > 38 3D 5A CA FB 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001FBCA59BD10, 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 0x000001FBCA5A1E30, 16 bytes long.
Data: < =Z > 10 3D 5A CA FB 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001FBCA59C250, 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 0x000001FBCA5A2510, 16 bytes long.
Data: <X<Z > 58 3C 5A CA FB 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001FBCA5A1DE0, 16 bytes long.
Data: <0<Z > 30 3C 5A CA FB 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001FBCA5A1A20, 16 bytes long.
Data: < <Z > 08 3C 5A CA FB 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001FBCA5A1D90, 16 bytes long.
Data: < ;Z > E0 3B 5A CA FB 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001FBCA5A2380, 16 bytes long.
Data: < ;Z > B8 3B 5A CA FB 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001FBCA5A1D40, 16 bytes long.
Data: < ;Z > 90 3B 5A CA FB 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001FBCA5A1C50, 16 bytes long.
Data: < Y > D0 D2 59 CA FB 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001FBCA59D2D0, 40 bytes long.
Data: <P Z X > 50 1C 5A CA FB 01 00 00 90 BA 58 CA FB 01 00 00
{261} normal block at 0x000001FBCA5A18E0, 16 bytes long.
Data: <p;Z > 70 3B 5A CA FB 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001FBCA5A1CA0, 16 bytes long.
Data: <H;Z > 48 3B 5A CA FB 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001FBCA59B8F0, 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 0x000001FBCA5A19D0, 16 bytes long.
Data: < ;Z > 20 3B 5A CA FB 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001FBCA5A3B20, 992 bytes long.
Data: < Z Y > D0 19 5A CA FB 01 00 00 F0 B8 59 CA FB 01 00 00
{93} normal block at 0x000001FBCA59BBF0, 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 0x000001FBCA597130, 16 bytes long.
Data: <P Y > 50 D6 59 CA FB 01 00 00 00 00 00 00 00 00 00 00
{91} normal block at 0x000001FBCA59D650, 40 bytes long.
Data: <0qY Y > 30 71 59 CA FB 01 00 00 F0 BB 59 CA FB 01 00 00
{70} normal block at 0x000001FBCA5968C0, 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 0x000001FBCA5976D0, 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 0x000001FBCA596A50, 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 0x000001FBCA597630, 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 0x000001FBCA5975E0, 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 0x000001FBCA596D70, 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 0x000001FBCA597590, 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 0x000001FBCA597090, 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 0x000001FBCA596FF0, 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 0x000001FBCA596B90, 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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