Task 38622536
| Name | tnks2_A25_A24_r0_4-QUICO_ATM_GAFF2_NAGL_TNKS2-4-6-RND5879_0 |
| Workunit | 31573277 |
| Created | 20 Apr 2026, 19:24:08 UTC |
| Sent | 20 Apr 2026, 19:24:18 UTC |
| Report deadline | 25 Apr 2026, 19:24:18 UTC |
| Received | 25 Apr 2026, 9:15:17 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 652065 |
| Run time | 6 hours 23 min 20 sec |
| CPU time | 6 hours 16 min 34 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 6,813.38 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 528.34 MB |
| Peak swap size | 5.10 GB |
| Peak disk usage | 2.96 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
21:25:37 (8672): wrapper (7.9.26016): starting
21:25:37 (8672): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A25_A24_0.pdb
QB_A25_A24_0.xml
QB_A25_A24.inpcrd
QB_A25_A24_input.yaml
QB_A25_A24.pdb
QB_A25_A24.prmtop
QB_A25_A24_sys.xml
run.bat
run.sh
21:25:38 (8672): Library/usr/bin/tar.exe exited; CPU time 0.015625
21:25:38 (8672): 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.
21:23:51 (9876): wrapper (7.9.26016): starting
21:23:51 (9876): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Un sous-r‚pertoire ou un fichier C:\ProgramData\BOINC\slots\0\tmp existe d‚j….
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1762} normal block at 0x000001E0A87A5800, 8 bytes long.
Data: < > 00 00 C1 A8 E0 01 00 00
..\lib\diagnostics_win.cpp(417) : {307} normal block at 0x000001E0A87A6870, 1080 bytes long.
Data: <t- > 74 2D 00 00 CD CD CD CD B4 01 00 00 00 00 00 00
Object dump complete.
21:42:26 (8884): wrapper (7.9.26016): starting
21:42:26 (8884): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Un sous-r‚pertoire ou un fichier C:\ProgramData\BOINC\slots\0\tmp existe d‚j….
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1760} normal block at 0x0000021100235F10, 8 bytes long.
Data: < c > 00 00 63 00 11 02 00 00
..\lib\diagnostics_win.cpp(417) : {305} normal block at 0x00000211002368F0, 1080 bytes long.
Data: <P > 50 1A 00 00 CD CD CD CD A8 01 00 00 00 00 00 00
Object dump complete.
16:23:33 (9008): wrapper (7.9.26016): starting
16:23:33 (9008): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Un sous-r‚pertoire ou un fichier C:\ProgramData\BOINC\slots\0\tmp existe d‚j….
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1760} normal block at 0x0000026A64136370, 8 bytes long.
Data: < Vdj > 00 00 56 64 6A 02 00 00
..\lib\diagnostics_win.cpp(417) : {305} normal block at 0x0000026A641368F0, 1080 bytes long.
Data: < ; > F8 3B 00 00 CD CD CD CD A8 01 00 00 00 00 00 00
Object dump complete.
20:50:56 (2696): wrapper (7.9.26016): starting
20:50:56 (2696): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Un sous-r‚pertoire ou un fichier C:\ProgramData\BOINC\slots\0\tmp existe d‚j….
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
21:02:25 (18940): wrapper (7.9.26016): starting
21:02:25 (18940): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Un sous-r‚pertoire ou un fichier C:\ProgramData\BOINC\slots\0\tmp existe d‚j….
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
21:55:34 (24656): wrapper (7.9.26016): starting
21:55:34 (24656): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Un sous-r‚pertoire ou un fichier C:\ProgramData\BOINC\slots\0\tmp existe d‚j….
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
08:00:40 (18500): wrapper (7.9.26016): starting
08:00:40 (18500): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Un sous-r‚pertoire ou un fichier C:\ProgramData\BOINC\slots\0\tmp existe d‚j….
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
11:14:55 (18500): C:/Windows/system32/cmd.exe exited; CPU time 11419.375000
11:14:55 (18500): 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: 182571060 bytes.
Dumping objects ->
{1848} normal block at 0x00000279FB8F4970, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1837} normal block at 0x00000279FB8F43C0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1826} normal block at 0x00000279FB8F45F0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1815} normal block at 0x00000279FB8F4580, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1804} normal block at 0x00000279FB8F44A0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1773} normal block at 0x00000279FB8E0BA0, 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) : {1760} normal block at 0x00000279FB8F5C40, 8 bytes long.
Data: < y > 00 00 1C FD 79 02 00 00
{306} normal block at 0x00000279FB8F5B00, 8 bytes long.
Data: <`b y > 60 62 8F FB 79 02 00 00
{297} normal block at 0x00000279FB8E1F70, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{296} normal block at 0x00000279FB8F5920, 16 bytes long.
Data: <ha y > 68 61 8F FB 79 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x00000279FB8F5880, 16 bytes long.
Data: <@a y > 40 61 8F FB 79 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x00000279FB8F0CB0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{293} normal block at 0x00000279FB8F57E0, 16 bytes long.
Data: < a y > 18 61 8F FB 79 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x00000279FB8F5790, 16 bytes long.
Data: < ` y > F0 60 8F FB 79 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x00000279FB8F5AB0, 16 bytes long.
Data: < ` y > C8 60 8F FB 79 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x00000279FB8F5100, 16 bytes long.
Data: < ` y > A0 60 8F FB 79 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x00000279FB8F4740, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{288} normal block at 0x00000279FB8F55B0, 16 bytes long.
Data: < y > 98 B4 8D FB 79 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x00000279FB8F08F0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{286} normal block at 0x00000279FB8F5740, 16 bytes long.
Data: <p y > 70 B4 8D FB 79 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x00000279FB8F50B0, 16 bytes long.
Data: <H y > 48 B4 8D FB 79 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x00000279FB8F5560, 16 bytes long.
Data: < y > 20 B4 8D FB 79 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x00000279FB8F5510, 16 bytes long.
Data: < y > F8 B3 8D FB 79 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x00000279FB8F5CE0, 16 bytes long.
Data: < y > D0 B3 8D FB 79 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x00000279FB8F5BF0, 16 bytes long.
Data: < y > A8 B3 8D FB 79 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x00000279FB8F06B0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{278} normal block at 0x00000279FB8F5C90, 16 bytes long.
Data: < y > 80 B3 8D FB 79 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x00000279FB8DB380, 320 bytes long.
Data: < \ y y > 90 5C 8F FB 79 02 00 00 B0 06 8F FB 79 02 00 00
{276} normal block at 0x00000279FB8F56F0, 16 bytes long.
Data: < ` y > 80 60 8F FB 79 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x00000279FB8F5A10, 16 bytes long.
Data: <X` y > 58 60 8F FB 79 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x00000279FB8F07D0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{273} normal block at 0x00000279FB8F5330, 16 bytes long.
Data: <0` y > 30 60 8F FB 79 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x00000279FB8F11F0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{271} normal block at 0x00000279FB8F5A60, 16 bytes long.
Data: <x_ y > 78 5F 8F FB 79 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x00000279FB8F5010, 16 bytes long.
Data: <P_ y > 50 5F 8F FB 79 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x00000279FB8F56A0, 16 bytes long.
Data: <(_ y > 28 5F 8F FB 79 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x00000279FB8F58D0, 16 bytes long.
Data: < _ y > 00 5F 8F FB 79 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x00000279FB8F51F0, 16 bytes long.
Data: < ^ y > D8 5E 8F FB 79 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x00000279FB8F4E80, 16 bytes long.
Data: < ^ y > B0 5E 8F FB 79 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x00000279FB8F5B50, 16 bytes long.
Data: < I y > 00 49 8F FB 79 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x00000279FB8F4900, 40 bytes long.
Data: <P[ y y > 50 5B 8F FB 79 02 00 00 A0 0B 8E FB 79 02 00 00
{262} normal block at 0x00000279FB8F5DD0, 16 bytes long.
Data: < ^ y > 90 5E 8F FB 79 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x00000279FB8F5470, 16 bytes long.
Data: <h^ y > 68 5E 8F FB 79 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x00000279FB8F0FB0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{259} normal block at 0x00000279FB8F4FC0, 16 bytes long.
Data: <@^ y > 40 5E 8F FB 79 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x00000279FB8F5E40, 992 bytes long.
Data: < O y y > C0 4F 8F FB 79 02 00 00 B0 0F 8F FB 79 02 00 00
{94} normal block at 0x00000279FB8F1070, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{93} normal block at 0x00000279FB8ED3A0, 16 bytes long.
Data: < y > 00 D8 8D FB 79 02 00 00 00 00 00 00 00 00 00 00
{92} normal block at 0x00000279FB8DD800, 40 bytes long.
Data: < y p y > A0 D3 8E FB 79 02 00 00 70 10 8F FB 79 02 00 00
{71} normal block at 0x00000279FB8ED120, 16 bytes long.
Data: < p0 > 80 EA 70 30 F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x00000279FB8ECBD0, 16 bytes long.
Data: <@ p0 > 40 E9 70 30 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x00000279FB8ECB80, 16 bytes long.
Data: < Wm0 > F8 57 6D 30 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x00000279FB8ECF90, 16 bytes long.
Data: < Wm0 > D8 57 6D 30 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x00000279FB8ECE00, 16 bytes long.
Data: <P m0 > 50 04 6D 30 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x00000279FB8ED4E0, 16 bytes long.
Data: <0 m0 > 30 04 6D 30 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x00000279FB8ECB30, 16 bytes long.
Data: < m0 > E0 02 6D 30 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x00000279FB8ED350, 16 bytes long.
Data: < m0 > 10 04 6D 30 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x00000279FB8ED7B0, 16 bytes long.
Data: <p m0 > 70 04 6D 30 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x00000279FB8ED210, 16 bytes long.
Data: < k0 > 18 C0 6B 30 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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