Task 38611136
| Name | tnks2_A12_A06_r0_1-QUICO_ATM_GAFF2_NAGL_TNKS2-5-6-RND7468_0 |
| Workunit | 31563919 |
| Created | 15 Apr 2026, 16:27:19 UTC |
| Sent | 15 Apr 2026, 16:27:20 UTC |
| Report deadline | 20 Apr 2026, 16:27:20 UTC |
| Received | 20 Apr 2026, 17:22:06 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 646856 |
| Run time | 1 hours 58 min 2 sec |
| CPU time | 1 hours 58 min 2 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 56,781.10 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 566.29 MB |
| Peak swap size | 12.81 GB |
| Peak disk usage | 2.95 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
01:30:37 (56608): wrapper (7.9.26016): starting
01:30:37 (56608): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A12_A06_0.pdb
QB_A12_A06_0.xml
QB_A12_A06.inpcrd
QB_A12_A06_input.yaml
QB_A12_A06.pdb
QB_A12_A06.prmtop
QB_A12_A06_sys.xml
run.bat
run.sh
01:30:38 (56608): Library/usr/bin/tar.exe exited; CPU time 0.015625
01:30:39 (56608): 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 'F:\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 'F:\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) : {3835539} normal block at 0x000001D809D4EA70, 8 bytes long.
Data: < > 00 00 D2 09 D8 01 00 00
..\lib\diagnostics_win.cpp(417) : {3834060} normal block at 0x000001D809D3D710, 1080 bytes long.
Data: < > 00 E3 00 00 CD CD CD CD 14 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000001D809D40F20, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
02:23:12 (58132): wrapper (7.9.26016): starting
02:23:12 (58132): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
ƒTƒuƒfƒBƒŒƒNƒgƒŠ‚Ü‚½‚̓tƒ@ƒCƒ‹ F:\BOINC\slots\0\tmp ‚ÍŠù‚É‘¶Ý‚µ‚Ü‚·B
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1785} normal block at 0x0000015F48A45BD0, 8 bytes long.
Data: < H_ > 00 00 99 48 5F 01 00 00
..\lib\diagnostics_win.cpp(417) : {306} normal block at 0x0000015F48A46C90, 1080 bytes long.
Data: <h > 68 D6 00 00 CD CD CD CD AC 01 00 00 00 00 00 00
Object dump complete.
02:07:39 (14184): wrapper (7.9.26016): starting
02:07:39 (14184): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
ƒTƒuƒfƒBƒŒƒNƒgƒŠ‚Ü‚½‚̓tƒ@ƒCƒ‹ F:\BOINC\slots\0\tmp ‚ÍŠù‚É‘¶Ý‚µ‚Ü‚·B
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1787} normal block at 0x000001DAE96A5EF0, 8 bytes long.
Data: < ` > 00 00 60 E9 DA 01 00 00
..\lib\diagnostics_win.cpp(417) : {308} normal block at 0x000001DAE96A6A60, 1080 bytes long.
Data: <d > 64 C5 00 00 CD CD CD CD B0 01 00 00 00 00 00 00
Object dump complete.
01:34:58 (4692): wrapper (7.9.26016): starting
01:34:58 (4692): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
ƒTƒuƒfƒBƒŒƒNƒgƒŠ‚Ü‚½‚̓tƒ@ƒCƒ‹ F:\BOINC\slots\0\tmp ‚ÍŠù‚É‘¶Ý‚µ‚Ü‚·B
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1785} normal block at 0x000001A35E455F30, 8 bytes long.
Data: < <^ > 00 00 3C 5E A3 01 00 00
..\lib\diagnostics_win.cpp(417) : {306} normal block at 0x000001A35E456C80, 1080 bytes long.
Data: <|y > 7C 79 00 00 CD CD CD CD 94 01 00 00 00 00 00 00
Object dump complete.
01:43:54 (55248): wrapper (7.9.26016): starting
01:43:54 (55248): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
ƒTƒuƒfƒBƒŒƒNƒgƒŠ‚Ü‚½‚̓tƒ@ƒCƒ‹ F:\BOINC\slots\0\tmp ‚ÍŠù‚É‘¶Ý‚µ‚Ü‚·B
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1785} normal block at 0x000001E435B36600, 8 bytes long.
Data: < 5 > 00 00 F4 35 E4 01 00 00
..\lib\diagnostics_win.cpp(417) : {306} normal block at 0x000001E435B36CC0, 1080 bytes long.
Data: < > 8C 83 00 00 CD CD CD CD C0 00 00 00 00 00 00 00
Object dump complete.
01:46:57 (13940): wrapper (7.9.26016): starting
01:46:57 (13940): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
ƒTƒuƒfƒBƒŒƒNƒgƒŠ‚Ü‚½‚̓tƒ@ƒCƒ‹ F:\BOINC\slots\0\tmp ‚ÍŠù‚É‘¶Ý‚µ‚Ü‚·B
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
02:14:03 (13940): C:/Windows/system32/cmd.exe exited; CPU time 1681.859375
02:14:03 (13940): called boinc_finish(0)
0 bytes in 0 Free Blocks.
176 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: 38224934 bytes.
Dumping objects ->
{1873} normal block at 0x000002E3D38850E0, 48 bytes long.
Data: <PATH=F:\BOINC\sl> 50 41 54 48 3D 46 3A 5C 42 4F 49 4E 43 5C 73 6C
{1862} normal block at 0x000002E3D38817E0, 32 bytes long.
Data: <HOME=F:\BOINC\sl> 48 4F 4D 45 3D 46 3A 5C 42 4F 49 4E 43 5C 73 6C
{1851} normal block at 0x000002E3D38819C0, 32 bytes long.
Data: <TMP=F:\BOINC\slo> 54 4D 50 3D 46 3A 5C 42 4F 49 4E 43 5C 73 6C 6F
{1840} normal block at 0x000002E3D38810C0, 32 bytes long.
Data: <TEMP=F:\BOINC\sl> 54 45 4D 50 3D 46 3A 5C 42 4F 49 4E 43 5C 73 6C
{1829} normal block at 0x000002E3D3880E20, 32 bytes long.
Data: <TMPDIR=F:\BOINC\> 54 4D 50 44 49 52 3D 46 3A 5C 42 4F 49 4E 43 5C
{1798} normal block at 0x000002E3D38854D0, 48 bytes long.
Data: <PATH=F:\BOINC\sl> 50 41 54 48 3D 46 3A 5C 42 4F 49 4E 43 5C 73 6C
..\api\boinc_api.cpp(309) : {1785} normal block at 0x000002E3D3886550, 8 bytes long.
Data: < > 00 00 DA D3 E3 02 00 00
{307} normal block at 0x000002E3D3886500, 8 bytes long.
Data: <`l > 60 6C 88 D3 E3 02 00 00
{298} normal block at 0x000002E3D38721F0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{297} normal block at 0x000002E3D38864B0, 16 bytes long.
Data: <hk > 68 6B 88 D3 E3 02 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000002E3D38866E0, 16 bytes long.
Data: <@k > 40 6B 88 D3 E3 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000002E3D38816C0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{294} normal block at 0x000002E3D3886000, 16 bytes long.
Data: < k > 18 6B 88 D3 E3 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000002E3D3885F10, 16 bytes long.
Data: < j > F0 6A 88 D3 E3 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000002E3D3885EC0, 16 bytes long.
Data: < j > C8 6A 88 D3 E3 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000002E3D3885DD0, 16 bytes long.
Data: < j > A0 6A 88 D3 E3 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000002E3D3885770, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{289} normal block at 0x000002E3D3885D80, 16 bytes long.
Data: < > 18 07 87 D3 E3 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000002E3D38811E0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{287} normal block at 0x000002E3D3885A10, 16 bytes long.
Data: < > F0 06 87 D3 E3 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000002E3D3885970, 16 bytes long.
Data: < > C8 06 87 D3 E3 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000002E3D3885BF0, 16 bytes long.
Data: < > A0 06 87 D3 E3 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000002E3D3886690, 16 bytes long.
Data: <x > 78 06 87 D3 E3 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000002E3D3886230, 16 bytes long.
Data: <P > 50 06 87 D3 E3 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000002E3D3885880, 16 bytes long.
Data: <( > 28 06 87 D3 E3 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000002E3D3881180, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{279} normal block at 0x000002E3D3885D30, 16 bytes long.
Data: < > 00 06 87 D3 E3 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000002E3D3870600, 320 bytes long.
Data: <0] > 30 5D 88 D3 E3 02 00 00 80 11 88 D3 E3 02 00 00
{277} normal block at 0x000002E3D3886410, 16 bytes long.
Data: < j > 80 6A 88 D3 E3 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000002E3D3885E70, 16 bytes long.
Data: <Xj > 58 6A 88 D3 E3 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000002E3D38815A0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{274} normal block at 0x000002E3D3885F60, 16 bytes long.
Data: <0j > 30 6A 88 D3 E3 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000002E3D3881000, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{272} normal block at 0x000002E3D3886780, 16 bytes long.
Data: <xi > 78 69 88 D3 E3 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000002E3D38865A0, 16 bytes long.
Data: <Pi > 50 69 88 D3 E3 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000002E3D38860A0, 16 bytes long.
Data: <(i > 28 69 88 D3 E3 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000002E3D3886640, 16 bytes long.
Data: < i > 00 69 88 D3 E3 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000002E3D3885C40, 16 bytes long.
Data: < h > D8 68 88 D3 E3 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000002E3D38861E0, 16 bytes long.
Data: < h > B0 68 88 D3 E3 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000002E3D3885920, 16 bytes long.
Data: < V > 90 56 88 D3 E3 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000002E3D3885690, 40 bytes long.
Data: < Y T > 20 59 88 D3 E3 02 00 00 D0 54 88 D3 E3 02 00 00
{263} normal block at 0x000002E3D38859C0, 16 bytes long.
Data: < h > 90 68 88 D3 E3 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000002E3D38860F0, 16 bytes long.
Data: <hh > 68 68 88 D3 E3 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000002E3D3881960, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{260} normal block at 0x000002E3D38867D0, 16 bytes long.
Data: <@h > 40 68 88 D3 E3 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000002E3D3886840, 992 bytes long.
Data: < g ` > D0 67 88 D3 E3 02 00 00 60 19 88 D3 E3 02 00 00
{95} normal block at 0x000002E3D3881660, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{94} normal block at 0x000002E3D387DB90, 16 bytes long.
Data: <p > 70 03 87 D3 E3 02 00 00 00 00 00 00 00 00 00 00
{93} normal block at 0x000002E3D3870370, 40 bytes long.
Data: < ` > 90 DB 87 D3 E3 02 00 00 60 16 88 D3 E3 02 00 00
{70} normal block at 0x000002E3D387DD20, 16 bytes long.
Data: < R > 80 EA A6 52 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000002E3D387DA50, 16 bytes long.
Data: <@ R > 40 E9 A6 52 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000002E3D387DBE0, 16 bytes long.
Data: < W R > F8 57 A3 52 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000002E3D387D7D0, 16 bytes long.
Data: < W R > D8 57 A3 52 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000002E3D387D370, 16 bytes long.
Data: <P R > 50 04 A3 52 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000002E3D387DA00, 16 bytes long.
Data: <0 R > 30 04 A3 52 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000002E3D387DCD0, 16 bytes long.
Data: < R > E0 02 A3 52 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000002E3D387D780, 16 bytes long.
Data: < R > 10 04 A3 52 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000002E3D387DAA0, 16 bytes long.
Data: <p R > 70 04 A3 52 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000002E3D387D870, 16 bytes long.
Data: < R > 18 C0 A1 52 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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