Task 38601530
| Name | PTP1B_A13_A17_r0_1-QUICO_ATM_GAFF2_NAGL_PTP1B-4-6-RND7159_1 |
| Workunit | 31556064 |
| Created | 9 Apr 2026, 14:36:02 UTC |
| Sent | 9 Apr 2026, 14:36:12 UTC |
| Report deadline | 14 Apr 2026, 14:36:12 UTC |
| Received | 10 Apr 2026, 0:21:15 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 518555 |
| Run time | 3 hours 46 min 52 sec |
| CPU time | 3 hours 36 min 43 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 7,470.67 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 545.52 MB |
| Peak swap size | 3.59 GB |
| Peak disk usage | 3.00 GB |
Stderr output
<core_client_version>7.16.7</core_client_version>
<![CDATA[
<stderr_txt>
14:30:33 (9352): wrapper (7.9.26016): starting
14:30:33 (9352): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A13_A17_0.pdb
QB_A13_A17_0.xml
QB_A13_A17.inpcrd
QB_A13_A17_input.yaml
QB_A13_A17.pdb
QB_A13_A17.prmtop
QB_A13_A17_sys.xml
run.bat
run.sh
14:30:34 (9352): Library/usr/bin/tar.exe exited; CPU time 0.000000
14:30:34 (9352): 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\0\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\0\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) : {3835176} normal block at 0x0000019F5731DB50, 8 bytes long.
Data: < fW > 00 00 66 57 9F 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833968} normal block at 0x0000019F58EE3580, 1080 bytes long.
Data: <p > 70 15 00 00 CD CD CD CD AC 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x0000019F573113A0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
14:59:51 (3608): wrapper (7.9.26016): starting
14:59:51 (3608): 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\0\tmp already exists.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3849859} normal block at 0x00000169A876D200, 8 bytes long.
Data: < i > 00 00 BB A8 69 01 00 00
..\lib\diagnostics_win.cpp(417) : {3848651} normal block at 0x00000169AA49FB30, 1080 bytes long.
Data: <|` > 7C 60 00 00 CD CD CD CD 9C 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x00000169A8761830, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
15:27:22 (15740): wrapper (7.9.26016): starting
15:27:22 (15740): 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\0\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3849859} normal block at 0x0000021F4198D740, 8 bytes long.
Data: < A > 00 00 F5 41 1F 02 00 00
..\lib\diagnostics_win.cpp(417) : {3848651} normal block at 0x0000021F43645E10, 1080 bytes long.
Data: < R > 04 52 00 00 CD CD CD CD F4 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x0000021F41980FE0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
15:36:11 (6324): wrapper (7.9.26016): starting
15:36:11 (6324): 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\0\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3849859} normal block at 0x00000221D505E8F0, 8 bytes long.
Data: < ! > 00 00 01 D5 21 02 00 00
..\lib\diagnostics_win.cpp(417) : {3848651} normal block at 0x00000221D504DD30, 1080 bytes long.
Data: < > 00 81 00 00 CD CD CD CD C0 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x00000221D5051C30, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
15:44:34 (15612): wrapper (7.9.26016): starting
15:44:34 (15612): 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\0\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3849859} normal block at 0x0000022E51A9DFB0, 8 bytes long.
Data: < Q. > 00 00 F2 51 2E 02 00 00
..\lib\diagnostics_win.cpp(417) : {3848651} normal block at 0x0000022E537F5E10, 1080 bytes long.
Data: <T > 54 81 00 00 CD CD CD CD A8 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x0000022E51A91120, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
16:02:00 (26856): wrapper (7.9.26016): starting
16:02:00 (26856): 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\0\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3849859} normal block at 0x000001B75BA3F3B0, 8 bytes long.
Data: < \ > 00 00 00 5C B7 01 00 00
..\lib\diagnostics_win.cpp(417) : {3848651} normal block at 0x000001B75D59EA90, 1080 bytes long.
Data: < A > D0 41 00 00 CD CD CD CD BC 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x000001B75BA33A40, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
16:32:57 (19860): wrapper (7.9.26016): starting
16:32:57 (19860): 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\0\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
20:19:30 (19860): C:/Windows/system32/cmd.exe exited; CPU time 13003.125000
20:19:30 (19860): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 239302028 bytes.
Dumping objects ->
{3849947} normal block at 0x000001A6B501D290, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3849936} normal block at 0x000001A6B501DCA0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3849925} normal block at 0x000001A6B33C4D60, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3849914} normal block at 0x000001A6B33C4CF0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3849903} normal block at 0x000001A6B33C4F20, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3849872} normal block at 0x000001A6B5067C30, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
..\api\boinc_api.cpp(309) : {3849859} normal block at 0x000001A6B33BDC90, 8 bytes long.
Data: < ›³¦ > 00 00 9B B3 A6 01 00 00
{3848652} normal block at 0x000001A6B33BD3D0, 8 bytes long.
Data: < ^ µ¦ > 10 5E 0F B5 A6 01 00 00
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x000001A6B33B0AE0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{301} normal block at 0x000001A6B33B2360, 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 0x000001A6B33C5E40, 16 bytes long.
Data: <Èl<³¦ > C8 6C 3C B3 A6 01 00 00 00 00 00 00 00 00 00 00
{299} normal block at 0x000001A6B33C5D50, 16 bytes long.
Data: < l<³¦ > A0 6C 3C B3 A6 01 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x000001A6B33C1C10, 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 0x000001A6B33C6480, 16 bytes long.
Data: <xl<³¦ > 78 6C 3C B3 A6 01 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000001A6B33C63E0, 16 bytes long.
Data: <Pl<³¦ > 50 6C 3C B3 A6 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001A6B33C6250, 16 bytes long.
Data: <(l<³¦ > 28 6C 3C B3 A6 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001A6B33C6750, 16 bytes long.
Data: < l<³¦ > 00 6C 3C B3 A6 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001A6B33C51C0, 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 0x000001A6B33C65C0, 16 bytes long.
Data: <Èô:³¦ > C8 F4 3A B3 A6 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001A6B33C0FB0, 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 0x000001A6B33C6390, 16 bytes long.
Data: < ô:³¦ > A0 F4 3A B3 A6 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001A6B33C5D00, 16 bytes long.
Data: <xô:³¦ > 78 F4 3A B3 A6 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001A6B33C5C60, 16 bytes long.
Data: <Pô:³¦ > 50 F4 3A B3 A6 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001A6B33C5C10, 16 bytes long.
Data: <(ô:³¦ > 28 F4 3A B3 A6 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001A6B33C66B0, 16 bytes long.
Data: < ô:³¦ > 00 F4 3A B3 A6 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001A6B33C5BC0, 16 bytes long.
Data: <Øó:³¦ > D8 F3 3A B3 A6 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001A6B33C1BB0, 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 0x000001A6B33C68E0, 16 bytes long.
Data: <°ó:³¦ > B0 F3 3A B3 A6 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001A6B33AF3B0, 320 bytes long.
Data: <àh<³¦ ° <³¦ > E0 68 3C B3 A6 01 00 00 B0 1B 3C B3 A6 01 00 00
{280} normal block at 0x000001A6B33C67A0, 16 bytes long.
Data: <àk<³¦ > E0 6B 3C B3 A6 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001A6B33C6890, 16 bytes long.
Data: <¸k<³¦ > B8 6B 3C B3 A6 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001A6B33C1D30, 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 0x000001A6B33C6840, 16 bytes long.
Data: < k<³¦ > 90 6B 3C B3 A6 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001A6B33C1190, 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 0x000001A6B33C5AD0, 16 bytes long.
Data: <Øj<³¦ > D8 6A 3C B3 A6 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001A6B33C67F0, 16 bytes long.
Data: <°j<³¦ > B0 6A 3C B3 A6 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001A6B33C5DA0, 16 bytes long.
Data: < j<³¦ > 88 6A 3C B3 A6 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001A6B33C6200, 16 bytes long.
Data: <`j<³¦ > 60 6A 3C B3 A6 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001A6B33C5F30, 16 bytes long.
Data: <8j<³¦ > 38 6A 3C B3 A6 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001A6B33C5A80, 16 bytes long.
Data: < j<³¦ > 10 6A 3C B3 A6 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001A6B33C6340, 16 bytes long.
Data: <pP<³¦ > 70 50 3C B3 A6 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001A6B33C5070, 40 bytes long.
Data: <@c<³¦ 0| µ¦ > 40 63 3C B3 A6 01 00 00 30 7C 06 B5 A6 01 00 00
{266} normal block at 0x000001A6B33C62F0, 16 bytes long.
Data: <ði<³¦ > F0 69 3C B3 A6 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001A6B33C5A30, 16 bytes long.
Data: <Èi<³¦ > C8 69 3C B3 A6 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001A6B33C19D0, 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 0x000001A6B33C5B70, 16 bytes long.
Data: < i<³¦ > A0 69 3C B3 A6 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001A6B33C69A0, 992 bytes long.
Data: <p[<³¦ Ð <³¦ > 70 5B 3C B3 A6 01 00 00 D0 19 3C B3 A6 01 00 00
{98} normal block at 0x000001A6B33C1010, 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 0x000001A6B33BD6A0, 16 bytes long.
Data: <Ðá:³¦ > D0 E1 3A B3 A6 01 00 00 00 00 00 00 00 00 00 00
{96} normal block at 0x000001A6B33AE1D0, 40 bytes long.
Data: < Ö;³¦ <³¦ > A0 D6 3B B3 A6 01 00 00 10 10 3C B3 A6 01 00 00
{75} normal block at 0x000001A6B33BE280, 16 bytes long.
Data: < ê½ ÷ > 80 EA BD 7F F7 7F 00 00 00 00 00 00 00 00 00 00
{74} normal block at 0x000001A6B33BE0F0, 16 bytes long.
Data: <@é½ ÷ > 40 E9 BD 7F F7 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x000001A6B33BDFB0, 16 bytes long.
Data: <øWº ÷ > F8 57 BA 7F F7 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x000001A6B33BE1E0, 16 bytes long.
Data: <ØWº ÷ > D8 57 BA 7F F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000001A6B33BE000, 16 bytes long.
Data: <P º ÷ > 50 04 BA 7F F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001A6B33BD650, 16 bytes long.
Data: <0 º ÷ > 30 04 BA 7F F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001A6B33BD330, 16 bytes long.
Data: <à º ÷ > E0 02 BA 7F F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001A6B33BE050, 16 bytes long.
Data: < º ÷ > 10 04 BA 7F F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001A6B33BD600, 16 bytes long.
Data: <p º ÷ > 70 04 BA 7F F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001A6B33BDBF0, 16 bytes long.
Data: < À¸ ÷ > 18 C0 B8 7F F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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