Task 38600465
| Name | PTP1B_A08_A02_r0_2-QUICO_ATM_GAFF2_NAGL_PTP1B-1-6-RND8494_0 |
| Workunit | 31555184 |
| Created | 9 Apr 2026, 3:46:58 UTC |
| Sent | 9 Apr 2026, 3:47:06 UTC |
| Report deadline | 14 Apr 2026, 3:47:06 UTC |
| Received | 9 Apr 2026, 23:48:06 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 651032 |
| Run time | 12 hours 47 min 54 sec |
| CPU time | 8 hours 38 min 39 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 2,504.22 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 571.58 MB |
| Peak swap size | 6.57 GB |
| Peak disk usage | 3.06 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
05:49:35 (38076): wrapper (7.9.26016): starting
05:49:35 (38076): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A08_A02_0.pdb
QB_A08_A02_0.xml
QB_A08_A02.inpcrd
QB_A08_A02_input.yaml
QB_A08_A02.pdb
QB_A08_A02.prmtop
QB_A08_A02_sys.xml
run.bat
run.sh
05:49:40 (38076): Library/usr/bin/tar.exe exited; CPU time 0.093750
05:49:40 (38076): 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 'D:\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 'D:\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) : {3835403} normal block at 0x000001C47643B1D0, 8 bytes long.
Data: < v > 00 00 8F 76 C4 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833972} normal block at 0x000001C47642E0F0, 1080 bytes long.
Data: < h > 98 68 00 00 CD CD CD CD 04 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {318} normal block at 0x000001C4764322D0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
07:48:41 (17088): wrapper (7.9.26016): starting
07:48:43 (17088): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Ya existe el subdirectorio o el archivo D:\BOINC\slots\16\tmp.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1742} normal block at 0x000002D014C86440, 8 bytes long.
Data: < > 00 00 C0 14 D0 02 00 00
..\lib\diagnostics_win.cpp(417) : {311} normal block at 0x000002D014C85840, 1080 bytes long.
Data: < > A4 99 00 00 CD CD CD CD A8 01 00 00 00 00 00 00
Object dump complete.
20:14:55 (2040): wrapper (7.9.26016): starting
20:14:55 (2040): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Ya existe el subdirectorio o el archivo D:\BOINC\slots\16\tmp.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
22:30:14 (21508): wrapper (7.9.26016): starting
22:30:14 (21508): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Ya existe el subdirectorio o el archivo D:\BOINC\slots\16\tmp.
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
01:46:42 (21508): C:/Windows/system32/cmd.exe exited; CPU time 7928.500000
01:46:43 (21508): called boinc_finish(0)
0 bytes in 0 Free Blocks.
456 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: 54111995 bytes.
Dumping objects ->
{1831} normal block at 0x000002D021C57970, 48 bytes long.
Data: <PATH=D:\BOINC\sl> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C
{1820} normal block at 0x000002D021C50E30, 32 bytes long.
Data: <HOME=D:\BOINC\sl> 48 4F 4D 45 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C
{1809} normal block at 0x000002D021C50CB0, 32 bytes long.
Data: <TMP=D:\BOINC\slo> 54 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 6F
{1798} normal block at 0x000002D021C50DD0, 32 bytes long.
Data: <TEMP=D:\BOINC\sl> 54 45 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C
{1787} normal block at 0x000002D021C50C50, 32 bytes long.
Data: <TMPDIR=D:\BOINC\> 54 4D 50 44 49 52 3D 44 3A 5C 42 4F 49 4E 43 5C
{1756} normal block at 0x000002D021C57740, 48 bytes long.
Data: <PATH=D:\BOINC\sl> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C
{1745} normal block at 0x000002D021C3EE70, 140 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) : {1742} normal block at 0x000002D021C56B70, 8 bytes long.
Data: < " > 00 00 19 22 D0 02 00 00
{1020} normal block at 0x000002D021C3DC50, 140 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{312} normal block at 0x000002D021C56A80, 8 bytes long.
Data: <@X ! > 40 58 C5 21 D0 02 00 00
{303} normal block at 0x000002D021C42F60, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{302} normal block at 0x000002D021C561C0, 16 bytes long.
Data: < u ! > 88 75 C5 21 D0 02 00 00 00 00 00 00 00 00 00 00
{301} normal block at 0x000002D021C56C60, 16 bytes long.
Data: <`u ! > 60 75 C5 21 D0 02 00 00 00 00 00 00 00 00 00 00
{300} normal block at 0x000002D021C509B0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{299} normal block at 0x000002D021C565D0, 16 bytes long.
Data: <8u ! > 38 75 C5 21 D0 02 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x000002D021C56A30, 16 bytes long.
Data: < u ! > 10 75 C5 21 D0 02 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x000002D021C569E0, 16 bytes long.
Data: < t ! > E8 74 C5 21 D0 02 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000002D021C56170, 16 bytes long.
Data: < t ! > C0 74 C5 21 D0 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000002D021C57A50, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{294} normal block at 0x000002D021C560D0, 16 bytes long.
Data: <H ! > 48 FC C3 21 D0 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000002D021C50770, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{292} normal block at 0x000002D021C56C10, 16 bytes long.
Data: < ! > 20 FC C3 21 D0 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000002D021C56990, 16 bytes long.
Data: < ! > F8 FB C3 21 D0 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000002D021C56BC0, 16 bytes long.
Data: < ! > D0 FB C3 21 D0 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000002D021C56D50, 16 bytes long.
Data: < ! > A8 FB C3 21 D0 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000002D021C56940, 16 bytes long.
Data: < ! > 80 FB C3 21 D0 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000002D021C56CB0, 16 bytes long.
Data: <X ! > 58 FB C3 21 D0 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000002D021C504D0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{284} normal block at 0x000002D021C56AD0, 16 bytes long.
Data: <0 ! > 30 FB C3 21 D0 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000002D021C3FB30, 320 bytes long.
Data: < j ! ! > D0 6A C5 21 D0 02 00 00 D0 04 C5 21 D0 02 00 00
{282} normal block at 0x000002D021C56DA0, 16 bytes long.
Data: < t ! > A0 74 C5 21 D0 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000002D021C562B0, 16 bytes long.
Data: <xt ! > 78 74 C5 21 D0 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000002D021C50590, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{279} normal block at 0x000002D021C568F0, 16 bytes long.
Data: <Pt ! > 50 74 C5 21 D0 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000002D021C50B90, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{277} normal block at 0x000002D021C568A0, 16 bytes long.
Data: < s ! > 98 73 C5 21 D0 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000002D021C56210, 16 bytes long.
Data: <ps ! > 70 73 C5 21 D0 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000002D021C56580, 16 bytes long.
Data: <Hs ! > 48 73 C5 21 D0 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000002D021C56530, 16 bytes long.
Data: < s ! > 20 73 C5 21 D0 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000002D021C56D00, 16 bytes long.
Data: < r ! > F8 72 C5 21 D0 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000002D021C56850, 16 bytes long.
Data: < r ! > D0 72 C5 21 D0 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000002D021C56800, 16 bytes long.
Data: < ! > 90 CA C3 21 D0 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000002D021C3CA90, 40 bytes long.
Data: < h ! @w ! > 00 68 C5 21 D0 02 00 00 40 77 C5 21 D0 02 00 00
{268} normal block at 0x000002D021C567B0, 16 bytes long.
Data: < r ! > B0 72 C5 21 D0 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000002D021C55EF0, 16 bytes long.
Data: < r ! > 88 72 C5 21 D0 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000002D021C508F0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{265} normal block at 0x000002D021C56B20, 16 bytes long.
Data: <`r ! > 60 72 C5 21 D0 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000002D021C57260, 992 bytes long.
Data: < k ! ! > 20 6B C5 21 D0 02 00 00 F0 08 C5 21 D0 02 00 00
{100} normal block at 0x000002D021C50710, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{99} normal block at 0x000002D021C4C150, 16 bytes long.
Data: <0 ! > 30 F8 C3 21 D0 02 00 00 00 00 00 00 00 00 00 00
{98} normal block at 0x000002D021C3F830, 40 bytes long.
Data: <P ! ! > 50 C1 C4 21 D0 02 00 00 10 07 C5 21 D0 02 00 00
{77} normal block at 0x000002D021C4BF70, 16 bytes long.
Data: < y > 80 EA ED 79 F6 7F 00 00 00 00 00 00 00 00 00 00
{76} normal block at 0x000002D021C4BC50, 16 bytes long.
Data: <@ y > 40 E9 ED 79 F6 7F 00 00 00 00 00 00 00 00 00 00
{75} normal block at 0x000002D021C4B5C0, 16 bytes long.
Data: < W y > F8 57 EA 79 F6 7F 00 00 00 00 00 00 00 00 00 00
{74} normal block at 0x000002D021C4BC00, 16 bytes long.
Data: < W y > D8 57 EA 79 F6 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x000002D021C4B610, 16 bytes long.
Data: <P y > 50 04 EA 79 F6 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x000002D021C4B9D0, 16 bytes long.
Data: <0 y > 30 04 EA 79 F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000002D021C4BA70, 16 bytes long.
Data: < y > E0 02 EA 79 F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000002D021C4B430, 16 bytes long.
Data: < y > 10 04 EA 79 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000002D021C4BB60, 16 bytes long.
Data: <p y > 70 04 EA 79 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000002D021C4B980, 16 bytes long.
Data: < y > 18 C0 E8 79 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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