Task 38612218
| Name | tnks2_A18_A26_r0_1-QUICO_ATM_GAFF2_NAGL_TNKS2-4-6-RND9918_0 |
| Workunit | 31564854 |
| Created | 16 Apr 2026, 4:22:54 UTC |
| Sent | 16 Apr 2026, 4:23:00 UTC |
| Report deadline | 21 Apr 2026, 4:23:00 UTC |
| Received | 16 Apr 2026, 17:24:43 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 649517 |
| Run time | 4 hours 8 min 25 sec |
| CPU time | 3 hours 56 min 41 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 12,961.51 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 545.18 MB |
| Peak swap size | 9.64 GB |
| Peak disk usage | 2.97 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
06:24:41 (32996): wrapper (7.9.26016): starting
06:24:41 (32996): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A18_A26_0.pdb
QB_A18_A26_0.xml
QB_A18_A26.inpcrd
QB_A18_A26_input.yaml
QB_A18_A26.pdb
QB_A18_A26.prmtop
QB_A18_A26_sys.xml
run.bat
run.sh
06:24:42 (32996): Library/usr/bin/tar.exe exited; CPU time 0.000000
06:24:42 (32996): 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) : {3835138} normal block at 0x00000169A689C9D0, 8 bytes long.
Data: < i > 00 00 D7 A6 69 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833984} normal block at 0x00000169A861EB70, 1080 bytes long.
Data: < P > 84 E3 00 00 CD CD CD CD 50 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {324} normal block at 0x00000169A68985E0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
10:07:26 (8816): wrapper (7.9.26016): starting
10:07:26 (8816): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Ein Unterverzeichnis oder eine Datei mit dem Namen "C:\ProgramData\BOINC\slots\0\tmp" existiert bereits.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1471} normal block at 0x000001ED2B4A8470, 8 bytes long.
Data: < - > 00 00 05 2D ED 01 00 00
..\lib\diagnostics_win.cpp(417) : {317} normal block at 0x000001ED2B4A8F90, 1080 bytes long.
Data: <X P > 58 C6 00 00 CD CD CD CD 50 01 00 00 00 00 00 00
Object dump complete.
12:09:12 (24228): wrapper (7.9.26016): starting
12:09:12 (24228): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Ein Unterverzeichnis oder eine Datei mit dem Namen "C:\ProgramData\BOINC\slots\0\tmp" existiert bereits.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1471} normal block at 0x00000251CEB9A520, 8 bytes long.
Data: < Q > 00 00 07 CF 51 02 00 00
..\lib\diagnostics_win.cpp(417) : {317} normal block at 0x00000251CEB9AE20, 1080 bytes long.
Data: < d > 84 7F 00 00 CD CD CD CD 64 01 00 00 00 00 00 00
Object dump complete.
14:02:50 (21248): wrapper (7.9.26016): starting
14:02:50 (21248): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Ein Unterverzeichnis oder eine Datei mit dem Namen "C:\ProgramData\BOINC\slots\0\tmp" existiert bereits.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1471} normal block at 0x0000026554C68610, 8 bytes long.
Data: < Ue > 00 00 1F 55 65 02 00 00
..\lib\diagnostics_win.cpp(417) : {317} normal block at 0x0000026554C68EB0, 1080 bytes long.
Data: < T > 10 0A 00 00 CD CD CD CD 54 01 00 00 00 00 00 00
Object dump complete.
14:17:49 (59500): wrapper (7.9.26016): starting
14:17:49 (59500): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Ein Unterverzeichnis oder eine Datei mit dem Namen "C:\ProgramData\BOINC\slots\0\tmp" existiert bereits.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1471} normal block at 0x00000224AAE18250, 8 bytes long.
Data: < G $ > 00 00 47 AB 24 02 00 00
..\lib\diagnostics_win.cpp(417) : {317} normal block at 0x00000224AAE18EB0, 1080 bytes long.
Data: < P > D4 ED 00 00 CD CD CD CD 50 01 00 00 00 00 00 00
Object dump complete.
14:55:59 (54680): wrapper (7.9.26016): starting
14:55:59 (54680): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Ein Unterverzeichnis oder eine Datei mit dem Namen "C:\ProgramData\BOINC\slots\0\tmp" existiert bereits.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1471} normal block at 0x0000026EC86C8080, 8 bytes long.
Data: < f n > 00 00 66 C8 6E 02 00 00
..\lib\diagnostics_win.cpp(417) : {317} normal block at 0x0000026EC86C8F60, 1080 bytes long.
Data: <| 0 > 7C F6 00 00 CD CD CD CD 30 01 00 00 00 00 00 00
Object dump complete.
16:13:04 (24152): wrapper (7.9.26016): starting
16:13:04 (24152): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Ein Unterverzeichnis oder eine Datei mit dem Namen "C:\ProgramData\BOINC\slots\0\tmp" existiert bereits.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1471} normal block at 0x000001F7467EA310, 8 bytes long.
Data: < F > 00 00 BA 46 F7 01 00 00
..\lib\diagnostics_win.cpp(417) : {317} normal block at 0x000001F7467EACF0, 1080 bytes long.
Data: < d > DC F1 00 00 CD CD CD CD 64 01 00 00 00 00 00 00
Object dump complete.
17:11:57 (13736): wrapper (7.9.26016): starting
17:11:57 (13736): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Ein Unterverzeichnis oder eine Datei mit dem Namen "C:\ProgramData\BOINC\slots\0\tmp" existiert bereits.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1471} normal block at 0x000001F9285F7C60, 8 bytes long.
Data: < ( > 00 00 AC 28 F9 01 00 00
..\lib\diagnostics_win.cpp(417) : {317} normal block at 0x000001F9285F8EB0, 1080 bytes long.
Data: < 8 L > 90 38 00 00 CD CD CD CD 4C 01 00 00 00 00 00 00
Object dump complete.
18:21:15 (54176): wrapper (7.9.26016): starting
18:21:15 (54176): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Ein Unterverzeichnis oder eine Datei mit dem Namen "C:\ProgramData\BOINC\slots\0\tmp" existiert bereits.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
19:24:20 (54176): C:/Windows/system32/cmd.exe exited; CPU time 3615.984375
19:24:20 (54176): 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: 99964952 bytes.
Dumping objects ->
{1559} normal block at 0x0000025898C58470, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1548} normal block at 0x0000025898C58400, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1537} normal block at 0x0000025898C58010, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1526} normal block at 0x0000025898C57FA0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1515} normal block at 0x0000025898C586A0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1484} normal block at 0x0000025898C40800, 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) : {1471} normal block at 0x0000025898C59DE0, 8 bytes long.
Data: < X > 00 00 11 99 58 02 00 00
{318} normal block at 0x0000025898C5A150, 8 bytes long.
Data: < X > 80 AD C5 98 58 02 00 00
{309} normal block at 0x0000025898C4B320, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{308} normal block at 0x0000025898C59D40, 16 bytes long.
Data: < X > 88 AC C5 98 58 02 00 00 00 00 00 00 00 00 00 00
{307} normal block at 0x0000025898C5A100, 16 bytes long.
Data: <` X > 60 AC C5 98 58 02 00 00 00 00 00 00 00 00 00 00
{306} normal block at 0x0000025898C568D0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{305} normal block at 0x0000025898C59980, 16 bytes long.
Data: <8 X > 38 AC C5 98 58 02 00 00 00 00 00 00 00 00 00 00
{304} normal block at 0x0000025898C59930, 16 bytes long.
Data: < X > 10 AC C5 98 58 02 00 00 00 00 00 00 00 00 00 00
{303} normal block at 0x0000025898C5A6F0, 16 bytes long.
Data: < X > E8 AB C5 98 58 02 00 00 00 00 00 00 00 00 00 00
{302} normal block at 0x0000025898C59E80, 16 bytes long.
Data: < X > C0 AB C5 98 58 02 00 00 00 00 00 00 00 00 00 00
{301} normal block at 0x0000025898C584E0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{300} normal block at 0x0000025898C59CF0, 16 bytes long.
Data: <h_ X > 68 5F C5 98 58 02 00 00 00 00 00 00 00 00 00 00
{299} normal block at 0x0000025898C56690, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{298} normal block at 0x0000025898C59F70, 16 bytes long.
Data: <@_ X > 40 5F C5 98 58 02 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x0000025898C598E0, 16 bytes long.
Data: < _ X > 18 5F C5 98 58 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x0000025898C59B60, 16 bytes long.
Data: < ^ X > F0 5E C5 98 58 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x0000025898C5A0B0, 16 bytes long.
Data: < ^ X > C8 5E C5 98 58 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000025898C59F20, 16 bytes long.
Data: < ^ X > A0 5E C5 98 58 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x0000025898C599D0, 16 bytes long.
Data: <x^ X > 78 5E C5 98 58 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000025898C56DB0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{290} normal block at 0x0000025898C59CA0, 16 bytes long.
Data: <P^ X > 50 5E C5 98 58 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000025898C55E50, 320 bytes long.
Data: < X m X > A0 9C C5 98 58 02 00 00 B0 6D C5 98 58 02 00 00
{288} normal block at 0x0000025898C59C00, 16 bytes long.
Data: < X > A0 AB C5 98 58 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000025898C5A420, 16 bytes long.
Data: <x X > 78 AB C5 98 58 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000025898C56B70, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{285} normal block at 0x0000025898C59ED0, 16 bytes long.
Data: <P X > 50 AB C5 98 58 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000025898C56AB0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{283} normal block at 0x0000025898C5A1A0, 16 bytes long.
Data: < X > 98 AA C5 98 58 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000025898C59890, 16 bytes long.
Data: <p X > 70 AA C5 98 58 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000025898C59BB0, 16 bytes long.
Data: <H X > 48 AA C5 98 58 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000025898C5A6A0, 16 bytes long.
Data: < X > 20 AA C5 98 58 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000025898C5A650, 16 bytes long.
Data: < X > F8 A9 C5 98 58 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000025898C5A2E0, 16 bytes long.
Data: < X > D0 A9 C5 98 58 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000025898C5A060, 16 bytes long.
Data: < X > F0 80 C5 98 58 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000025898C580F0, 40 bytes long.
Data: <` X X > 60 A0 C5 98 58 02 00 00 00 08 C4 98 58 02 00 00
{274} normal block at 0x0000025898C5A010, 16 bytes long.
Data: < X > B0 A9 C5 98 58 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000025898C59840, 16 bytes long.
Data: < X > 88 A9 C5 98 58 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000025898C56C30, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{271} normal block at 0x0000025898C59C50, 16 bytes long.
Data: <` X > 60 A9 C5 98 58 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000025898C5A960, 992 bytes long.
Data: <P X 0l X > 50 9C C5 98 58 02 00 00 30 6C C5 98 58 02 00 00
{106} normal block at 0x0000025898C56810, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{105} normal block at 0x0000025898C4EF30, 16 bytes long.
Data: <@ X > 40 82 C5 98 58 02 00 00 00 00 00 00 00 00 00 00
{104} normal block at 0x0000025898C58240, 40 bytes long.
Data: <0 X h X > 30 EF C4 98 58 02 00 00 10 68 C5 98 58 02 00 00
{83} normal block at 0x0000025898C4E850, 16 bytes long.
Data: < i > 80 EA F2 69 F6 7F 00 00 00 00 00 00 00 00 00 00
{82} normal block at 0x0000025898C4E2B0, 16 bytes long.
Data: <@ i > 40 E9 F2 69 F6 7F 00 00 00 00 00 00 00 00 00 00
{81} normal block at 0x0000025898C4E760, 16 bytes long.
Data: < W i > F8 57 EF 69 F6 7F 00 00 00 00 00 00 00 00 00 00
{80} normal block at 0x0000025898C4E800, 16 bytes long.
Data: < W i > D8 57 EF 69 F6 7F 00 00 00 00 00 00 00 00 00 00
{79} normal block at 0x0000025898C4EFD0, 16 bytes long.
Data: <P i > 50 04 EF 69 F6 7F 00 00 00 00 00 00 00 00 00 00
{78} normal block at 0x0000025898C4E4E0, 16 bytes long.
Data: <0 i > 30 04 EF 69 F6 7F 00 00 00 00 00 00 00 00 00 00
{77} normal block at 0x0000025898C4E620, 16 bytes long.
Data: < i > E0 02 EF 69 F6 7F 00 00 00 00 00 00 00 00 00 00
{76} normal block at 0x0000025898C4EDA0, 16 bytes long.
Data: < i > 10 04 EF 69 F6 7F 00 00 00 00 00 00 00 00 00 00
{75} normal block at 0x0000025898C4E260, 16 bytes long.
Data: <p i > 70 04 EF 69 F6 7F 00 00 00 00 00 00 00 00 00 00
{74} normal block at 0x0000025898C4F070, 16 bytes long.
Data: < i > 18 C0 ED 69 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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