Task 38600550
| Name | PTP1B_A10_A07_r0_3-QUICO_ATM_GAFF2_NAGL_PTP1B-2-6-RND3332_0 |
| Workunit | 31555251 |
| Created | 9 Apr 2026, 4:32:40 UTC |
| Sent | 9 Apr 2026, 4:32:44 UTC |
| Report deadline | 14 Apr 2026, 4:32:44 UTC |
| Received | 10 Apr 2026, 19:03:52 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 538439 |
| Run time | 7 hours 45 min 17 sec |
| CPU time | 7 hours 27 min 51 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 4,572.73 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 494.07 MB |
| Peak swap size | 2.75 GB |
| Peak disk usage | 4.38 GB |
Stderr output
<core_client_version>7.24.1</core_client_version>
<![CDATA[
<stderr_txt>
06:34:14 (11880): wrapper (7.9.26016): starting
06:34:14 (11880): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A10_A07_0.pdb
QB_A10_A07_0.xml
QB_A10_A07.inpcrd
QB_A10_A07_input.yaml
QB_A10_A07.pdb
QB_A10_A07.prmtop
QB_A10_A07_sys.xml
run.bat
run.sh
06:34:15 (11880): Library/usr/bin/tar.exe exited; CPU time 0.000000
06:34:15 (11880): 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:\Users\ilsoe\ProgramData\BOINC\slots\1\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:\Users\ilsoe\ProgramData\BOINC\slots\1\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) : {3835188} normal block at 0x000002601E1D74F0, 8 bytes long.
Data: < ` > 00 00 1A 1E 60 02 00 00
..\lib\diagnostics_win.cpp(417) : {3833952} normal block at 0x000002601FE3B810, 1080 bytes long.
Data: < m > 94 6D 00 00 CD CD CD CD D4 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x000002601E1E1DA0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
13:06:25 (12488): wrapper (7.9.26016): starting
13:06:25 (12488): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\Users\ilsoe\ProgramData\BOINC\slots\1\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3849871} normal block at 0x000001EA066178F0, 8 bytes long.
Data: < _ > 00 00 5F 06 EA 01 00 00
..\lib\diagnostics_win.cpp(417) : {3848635} normal block at 0x000001EA08025F90, 1080 bytes long.
Data: <h7 D > 68 37 00 00 CD CD CD CD 44 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x000001EA06621B10, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
14:01:31 (7740): wrapper (7.9.26016): starting
14:01:31 (7740): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\Users\ilsoe\ProgramData\BOINC\slots\1\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3849871} normal block at 0x000001DDCECB7440, 8 bytes long.
Data: < q > 00 00 71 D0 DD 01 00 00
..\lib\diagnostics_win.cpp(417) : {3848635} normal block at 0x000001DDCECAB0F0, 1080 bytes long.
Data: <(Z L > 28 5A 00 00 CD CD CD CD 4C 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x000001DDCECC3CA0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
14:36:27 (15196): wrapper (7.9.26016): starting
14:36:27 (15196): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\Users\ilsoe\ProgramData\BOINC\slots\1\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3849871} normal block at 0x0000017252C78510, 8 bytes long.
Data: < Rr > 00 00 BF 52 72 01 00 00
..\lib\diagnostics_win.cpp(417) : {3848635} normal block at 0x0000017252D5EB50, 1080 bytes long.
Data: <tb l > 74 62 00 00 CD CD CD CD 6C 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x0000017252C7EDD0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
14:44:55 (27672): wrapper (7.9.26016): starting
14:44:55 (27672): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\Users\ilsoe\ProgramData\BOINC\slots\1\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3849871} normal block at 0x0000027561159990, 8 bytes long.
Data: < bu > 00 00 A9 62 75 02 00 00
..\lib\diagnostics_win.cpp(417) : {3848635} normal block at 0x000002756123E5B0, 1080 bytes long.
Data: <d' ` > 64 27 00 00 CD CD CD CD 60 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x0000027561165BB0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
18:50:33 (14308): wrapper (7.9.26016): starting
18:50:33 (14308): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\Users\ilsoe\ProgramData\BOINC\slots\1\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
21:03:08 (14308): C:/Windows/system32/cmd.exe exited; CPU time 7499.859375
21:03:08 (14308): called boinc_finish(0)
0 bytes in 0 Free Blocks.
272 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: 114852190 bytes.
Dumping objects ->
{3849959} normal block at 0x00000189CB25CDF0, 64 bytes long.
Data: <PATH=C:\Users\il> 50 41 54 48 3D 43 3A 5C 55 73 65 72 73 5C 69 6C
{3849948} normal block at 0x00000189CB1B0D80, 48 bytes long.
Data: <HOME=C:\Users\il> 48 4F 4D 45 3D 43 3A 5C 55 73 65 72 73 5C 69 6C
{3849937} normal block at 0x00000189CB1B1250, 48 bytes long.
Data: <TMP=C:\Users\ils> 54 4D 50 3D 43 3A 5C 55 73 65 72 73 5C 69 6C 73
{3849926} normal block at 0x00000189CB1B0A00, 48 bytes long.
Data: <TEMP=C:\Users\il> 54 45 4D 50 3D 43 3A 5C 55 73 65 72 73 5C 69 6C
{3849915} normal block at 0x00000189CB1B14F0, 48 bytes long.
Data: <TMPDIR=C:\Users\> 54 4D 50 44 49 52 3D 43 3A 5C 55 73 65 72 73 5C
{3849884} normal block at 0x00000189CB25D270, 64 bytes long.
Data: <PATH=C:\Users\il> 50 41 54 48 3D 43 3A 5C 55 73 65 72 73 5C 69 6C
..\api\boinc_api.cpp(309) : {3849871} normal block at 0x00000189C96D7510, 8 bytes long.
Data: < ˉ > 00 00 08 CB 89 01 00 00
{3848636} normal block at 0x00000189C96D7380, 8 bytes long.
Data: < Ÿ/ˉ > 10 9F 2F CB 89 01 00 00
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x00000189C96E1B90, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x00000189C96C6270, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{292} normal block at 0x00000189C96E29F0, 16 bytes long.
Data: <8Bnɉ > 38 42 6E C9 89 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x00000189C96E38F0, 16 bytes long.
Data: < Bnɉ > 10 42 6E C9 89 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x00000189C96DBC10, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{289} normal block at 0x00000189C96E32B0, 16 bytes long.
Data: <èAnɉ > E8 41 6E C9 89 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x00000189C96E3620, 16 bytes long.
Data: <ÀAnɉ > C0 41 6E C9 89 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x00000189C96E38A0, 16 bytes long.
Data: < Anɉ > 98 41 6E C9 89 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x00000189C96E2F40, 16 bytes long.
Data: <pAnɉ > 70 41 6E C9 89 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x00000189C96DDF80, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{284} normal block at 0x00000189C96E3850, 16 bytes long.
Data: < blɉ > 08 62 6C C9 89 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x00000189C96DBE50, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{282} normal block at 0x00000189C96E3260, 16 bytes long.
Data: <àalɉ > E0 61 6C C9 89 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x00000189C96E35D0, 16 bytes long.
Data: <¸alɉ > B8 61 6C C9 89 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x00000189C96E2EA0, 16 bytes long.
Data: < alɉ > 90 61 6C C9 89 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x00000189C96E2E50, 16 bytes long.
Data: <halɉ > 68 61 6C C9 89 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x00000189C96E3490, 16 bytes long.
Data: <@alɉ > 40 61 6C C9 89 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x00000189C96E2CC0, 16 bytes long.
Data: < alɉ > 18 61 6C C9 89 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x00000189C96DC390, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{274} normal block at 0x00000189C96E30D0, 16 bytes long.
Data: <ð`lɉ > F0 60 6C C9 89 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x00000189C96C60F0, 320 bytes long.
Data: <Ð0nɉ Ãmɉ > D0 30 6E C9 89 01 00 00 90 C3 6D C9 89 01 00 00
{272} normal block at 0x00000189C96E3800, 16 bytes long.
Data: <PAnɉ > 50 41 6E C9 89 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x00000189C96E3170, 16 bytes long.
Data: <(Anɉ > 28 41 6E C9 89 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x00000189C96DBB50, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{269} normal block at 0x00000189C96E2AE0, 16 bytes long.
Data: < Anɉ > 00 41 6E C9 89 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x00000189C96DC330, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{267} normal block at 0x00000189C96E2EF0, 16 bytes long.
Data: <H@nɉ > 48 40 6E C9 89 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x00000189C96E37B0, 16 bytes long.
Data: < @nɉ > 20 40 6E C9 89 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x00000189C96E3080, 16 bytes long.
Data: <ø?nɉ > F8 3F 6E C9 89 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x00000189C96E2B80, 16 bytes long.
Data: <Ð?nɉ > D0 3F 6E C9 89 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x00000189C96E2C70, 16 bytes long.
Data: <¨?nɉ > A8 3F 6E C9 89 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x00000189C96E3760, 16 bytes long.
Data: < ?nɉ > 80 3F 6E C9 89 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x00000189C96E29A0, 16 bytes long.
Data: <°ámɉ > B0 E1 6D C9 89 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x00000189C96DE1B0, 40 bytes long.
Data: < )nɉ pÒ%ˉ > A0 29 6E C9 89 01 00 00 70 D2 25 CB 89 01 00 00
{258} normal block at 0x00000189C96E2DB0, 16 bytes long.
Data: <`?nɉ > 60 3F 6E C9 89 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x00000189C96E31C0, 16 bytes long.
Data: <8?nɉ > 38 3F 6E C9 89 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x00000189C96DC2D0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{255} normal block at 0x00000189C96E2B30, 16 bytes long.
Data: < ?nɉ > 10 3F 6E C9 89 01 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x00000189C96E3F10, 992 bytes long.
Data: <0+nɉ ÐÂmɉ > 30 2B 6E C9 89 01 00 00 D0 C2 6D C9 89 01 00 00
{90} normal block at 0x00000189C96DBEB0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{89} normal block at 0x00000189C96D7420, 16 bytes long.
Data: <PÝmɉ > 50 DD 6D C9 89 01 00 00 00 00 00 00 00 00 00 00
{88} normal block at 0x00000189C96DDD50, 40 bytes long.
Data: < tmɉ °¾mɉ > 20 74 6D C9 89 01 00 00 B0 BE 6D C9 89 01 00 00
{67} normal block at 0x00000189C96D77E0, 16 bytes long.
Data: < ê¼ ö > 80 EA BC 8F F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x00000189C96D6DE0, 16 bytes long.
Data: <@é¼ ö > 40 E9 BC 8F F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x00000189C96D7330, 16 bytes long.
Data: <øW¹ ö > F8 57 B9 8F F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x00000189C96D71A0, 16 bytes long.
Data: <ØW¹ ö > D8 57 B9 8F F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x00000189C96D7290, 16 bytes long.
Data: <P ¹ ö > 50 04 B9 8F F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x00000189C96D7650, 16 bytes long.
Data: <0 ¹ ö > 30 04 B9 8F F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x00000189C96D6CF0, 16 bytes long.
Data: <à ¹ ö > E0 02 B9 8F F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x00000189C96D6E80, 16 bytes long.
Data: < ¹ ö > 10 04 B9 8F F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x00000189C96D6CA0, 16 bytes long.
Data: <p ¹ ö > 70 04 B9 8F F6 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x00000189C96D7240, 16 bytes long.
Data: < À· ö > 18 C0 B7 8F F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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