Task 38637773
| Name | cdk8_A24_A01_r0_2-QUICO_ATM_OpenFF23_NAGL_cdk8-2-6-RND1597_0 |
| Workunit | 31585710 |
| Created | 29 Apr 2026, 20:39:47 UTC |
| Sent | 29 Apr 2026, 20:39:53 UTC |
| Report deadline | 4 May 2026, 20:39:53 UTC |
| Received | 10 May 2026, 21:54:42 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 651024 |
| Run time | 7 hours 22 min 15 sec |
| CPU time | 3 hours 55 min 25 sec |
| Validate state | Task was reported too late to validate |
| Credit | 0.00 |
| Device peak FLOPS | 31,340.94 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 928.15 MB |
| Peak swap size | 8.85 GB |
| Peak disk usage | 3.28 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
21:27:52 (24728): wrapper (7.9.26016): starting
21:27:52 (24728): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A24_A01_0.pdb
QB_A24_A01_0.xml
QB_A24_A01.inpcrd
QB_A24_A01_input.yaml
QB_A24_A01.pdb
QB_A24_A01.prmtop
QB_A24_A01_sys.xml
run.bat
run.sh
21:27:54 (24728): Library/usr/bin/tar.exe exited; CPU time 0.000000
21:27:54 (24728): 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 'E:\BOINC-DATA\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 'E:\BOINC-DATA\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) : {3835153} normal block at 0x0000025C24BFAD60, 8 bytes long.
Data: < c&\ > 00 00 63 26 5C 02 00 00
..\lib\diagnostics_win.cpp(417) : {3833950} normal block at 0x0000025C24BEC220, 1080 bytes long.
Data: <00 > 30 30 00 00 CD CD CD CD B8 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x0000025C24BEF100, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
22:01:27 (26068): wrapper (7.9.26016): starting
22:01:27 (26068): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file E:\BOINC-DATA\slots\0\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1503} normal block at 0x0000023DB4835D40, 8 bytes long.
Data: < = > 00 00 1B B6 3D 02 00 00
..\lib\diagnostics_win.cpp(417) : {300} normal block at 0x0000023DB4835190, 1080 bytes long.
Data: <<9 > 3C 39 00 00 CD CD CD CD A8 01 00 00 00 00 00 00
Object dump complete.
23:19:17 (26724): wrapper (7.9.26016): starting
23:19:17 (26724): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file E:\BOINC-DATA\slots\0\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1503} normal block at 0x000001F83E2A3610, 8 bytes long.
Data: < ? > 00 00 C7 3F F8 01 00 00
..\lib\diagnostics_win.cpp(417) : {300} normal block at 0x000001F83E2A23D0, 1080 bytes long.
Data: < { > 18 7B 00 00 CD CD CD CD C8 01 00 00 00 00 00 00
Object dump complete.
21:05:12 (4884): wrapper (7.9.26016): starting
21:05:12 (4884): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file E:\BOINC-DATA\slots\0\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1503} normal block at 0x000001CE876474F0, 8 bytes long.
Data: < > 00 00 09 89 CE 01 00 00
..\lib\diagnostics_win.cpp(417) : {300} normal block at 0x000001CE876460D0, 1080 bytes long.
Data: < > C8 15 00 00 CD CD CD CD E4 01 00 00 00 00 00 00
Object dump complete.
16:07:09 (25796): wrapper (7.9.26016): starting
16:07:09 (25796): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file E:\BOINC-DATA\slots\0\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1503} normal block at 0x000001BB8C602CA0, 8 bytes long.
Data: < > 00 00 FB 8D BB 01 00 00
..\lib\diagnostics_win.cpp(417) : {300} normal block at 0x000001BB8C6023C0, 1080 bytes long.
Data: < > B8 1A 00 00 CD CD CD CD D0 01 00 00 00 00 00 00
Object dump complete.
22:25:48 (29656): wrapper (7.9.26016): starting
22:25:48 (29656): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file E:\BOINC-DATA\slots\0\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1503} normal block at 0x000002726C1B2C50, 8 bytes long.
Data: < mr > 00 00 C4 6D 72 02 00 00
..\lib\diagnostics_win.cpp(417) : {300} normal block at 0x000002726C1B23C0, 1080 bytes long.
Data: < > C4 12 00 00 CD CD CD CD C0 01 00 00 00 00 00 00
Object dump complete.
23:44:50 (30324): wrapper (7.9.26016): starting
23:44:50 (30324): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file E:\BOINC-DATA\slots\0\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1503} normal block at 0x0000022B156830B0, 8 bytes long.
Data: < + > 00 00 04 17 2B 02 00 00
..\lib\diagnostics_win.cpp(417) : {300} normal block at 0x0000022B156823C0, 1080 bytes long.
Data: < > 84 10 00 00 CD CD CD CD C0 01 00 00 00 00 00 00
Object dump complete.
01:01:52 (28908): wrapper (7.9.26016): starting
01:01:52 (28908): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file E:\BOINC-DATA\slots\0\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1503} normal block at 0x0000022E59DA3520, 8 bytes long.
Data: < [. > 00 00 83 5B 2E 02 00 00
..\lib\diagnostics_win.cpp(417) : {300} normal block at 0x0000022E59DA23D0, 1080 bytes long.
Data: < + > 94 2B 00 00 CD CD CD CD C0 01 00 00 00 00 00 00
Object dump complete.
11:05:26 (3300): wrapper (7.9.26016): starting
11:05:26 (3300): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file E:\BOINC-DATA\slots\0\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
16:50:12 (3300): C:/Windows/system32/cmd.exe exited; CPU time 10662.125000
16:50:12 (3300): 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: 387791927 bytes.
Dumping objects ->
{1591} normal block at 0x000001545A70E650, 48 bytes long.
Data: <PATH=E:\BOINC-DA> 50 41 54 48 3D 45 3A 5C 42 4F 49 4E 43 2D 44 41
{1580} normal block at 0x000001545A70CBB0, 32 bytes long.
Data: <HOME=E:\BOINC-DA> 48 4F 4D 45 3D 45 3A 5C 42 4F 49 4E 43 2D 44 41
{1569} normal block at 0x000001545A70D7B0, 32 bytes long.
Data: <TMP=E:\BOINC-DAT> 54 4D 50 3D 45 3A 5C 42 4F 49 4E 43 2D 44 41 54
{1558} normal block at 0x000001545A70D270, 32 bytes long.
Data: <TEMP=E:\BOINC-DA> 54 45 4D 50 3D 45 3A 5C 42 4F 49 4E 43 2D 44 41
{1547} normal block at 0x000001545A70DA50, 32 bytes long.
Data: <TMPDIR=E:\BOINC-> 54 4D 50 44 49 52 3D 45 3A 5C 42 4F 49 4E 43 2D
{1516} normal block at 0x000001545A70E5E0, 48 bytes long.
Data: <PATH=E:\BOINC-DA> 50 41 54 48 3D 45 3A 5C 42 4F 49 4E 43 2D 44 41
..\api\boinc_api.cpp(309) : {1503} normal block at 0x000001545A713510, 8 bytes long.
Data: < mZT > 00 00 6D 5A 54 01 00 00
{301} normal block at 0x000001545A7136A0, 8 bytes long.
Data: < #qZT > C0 23 71 5A 54 01 00 00
{292} normal block at 0x000001545A70E470, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{291} normal block at 0x000001545A713650, 16 bytes long.
Data: < AqZT > 08 41 71 5A 54 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001545A7134C0, 16 bytes long.
Data: < @qZT > E0 40 71 5A 54 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001545A70D9F0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{288} normal block at 0x000001545A712F70, 16 bytes long.
Data: < @qZT > B8 40 71 5A 54 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001545A713920, 16 bytes long.
Data: < @qZT > 90 40 71 5A 54 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001545A712AC0, 16 bytes long.
Data: <h@qZT > 68 40 71 5A 54 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001545A7138D0, 16 bytes long.
Data: <@@qZT > 40 40 71 5A 54 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001545A70EAB0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{283} normal block at 0x000001545A712D40, 16 bytes long.
Data: < oZT > D8 DD 6F 5A 54 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001545A70CD90, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{281} normal block at 0x000001545A7136F0, 16 bytes long.
Data: < oZT > B0 DD 6F 5A 54 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001545A712A70, 16 bytes long.
Data: < oZT > 88 DD 6F 5A 54 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001545A713560, 16 bytes long.
Data: <` oZT > 60 DD 6F 5A 54 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001545A713470, 16 bytes long.
Data: <8 oZT > 38 DD 6F 5A 54 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001545A712ED0, 16 bytes long.
Data: < oZT > 10 DD 6F 5A 54 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001545A713420, 16 bytes long.
Data: < oZT > E8 DC 6F 5A 54 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001545A70D990, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{273} normal block at 0x000001545A712E30, 16 bytes long.
Data: < oZT > C0 DC 6F 5A 54 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001545A6FDCC0, 320 bytes long.
Data: <0.qZT pZT > 30 2E 71 5A 54 01 00 00 90 D9 70 5A 54 01 00 00
{271} normal block at 0x000001545A712A20, 16 bytes long.
Data: < @qZT > 20 40 71 5A 54 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001545A712E80, 16 bytes long.
Data: < ?qZT > F8 3F 71 5A 54 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001545A70D3F0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{268} normal block at 0x000001545A7133D0, 16 bytes long.
Data: < ?qZT > D0 3F 71 5A 54 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001545A70CF70, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{266} normal block at 0x000001545A713330, 16 bytes long.
Data: < ?qZT > 18 3F 71 5A 54 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001545A7131F0, 16 bytes long.
Data: < >qZT > F0 3E 71 5A 54 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001545A713150, 16 bytes long.
Data: < >qZT > C8 3E 71 5A 54 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001545A713100, 16 bytes long.
Data: < >qZT > A0 3E 71 5A 54 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001545A713970, 16 bytes long.
Data: <x>qZT > 78 3E 71 5A 54 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001545A7132E0, 16 bytes long.
Data: <P>qZT > 50 3E 71 5A 54 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001545A713380, 16 bytes long.
Data: < pZT > 00 EC 70 5A 54 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001545A70EC00, 40 bytes long.
Data: < 3qZT pZT > 80 33 71 5A 54 01 00 00 E0 E5 70 5A 54 01 00 00
{257} normal block at 0x000001545A713060, 16 bytes long.
Data: <0>qZT > 30 3E 71 5A 54 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000001545A712BB0, 16 bytes long.
Data: < >qZT > 08 3E 71 5A 54 01 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x000001545A70CC10, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{254} normal block at 0x000001545A713600, 16 bytes long.
Data: < =qZT > E0 3D 71 5A 54 01 00 00 00 00 00 00 00 00 00 00
{253} normal block at 0x000001545A713DE0, 992 bytes long.
Data: < 6qZT pZT > 00 36 71 5A 54 01 00 00 10 CC 70 5A 54 01 00 00
{89} normal block at 0x000001545A70D4B0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{88} normal block at 0x000001545A70A8B0, 16 bytes long.
Data: <` pZT > 60 E9 70 5A 54 01 00 00 00 00 00 00 00 00 00 00
{87} normal block at 0x000001545A70E960, 40 bytes long.
Data: < pZT pZT > B0 A8 70 5A 54 01 00 00 B0 D4 70 5A 54 01 00 00
{66} normal block at 0x000001545A70A860, 16 bytes long.
Data: < > 80 EA 0C 9C F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001545A70B7B0, 16 bytes long.
Data: <@ > 40 E9 0C 9C F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001545A70AC70, 16 bytes long.
Data: < W > F8 57 09 9C F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001545A70AC20, 16 bytes long.
Data: < W > D8 57 09 9C F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001545A70A900, 16 bytes long.
Data: <P > 50 04 09 9C F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001545A70B6C0, 16 bytes long.
Data: <0 > 30 04 09 9C F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001545A70AEF0, 16 bytes long.
Data: < > E0 02 09 9C F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000001545A70B170, 16 bytes long.
Data: < > 10 04 09 9C F7 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x000001545A70B760, 16 bytes long.
Data: <p > 70 04 09 9C F7 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x000001545A70AA90, 16 bytes long.
Data: < > 18 C0 07 9C F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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