Task 38626700
| Name | cdk8_A26_A01_r0_4-QUICO_ATM_OpenFF23_NAGL_cdk8-1-6-RND0674_0 |
| Workunit | 31576781 |
| Created | 24 Apr 2026, 9:27:05 UTC |
| Sent | 24 Apr 2026, 9:36:12 UTC |
| Report deadline | 29 Apr 2026, 9:36:12 UTC |
| Received | 24 Apr 2026, 23:27:02 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 630626 |
| Run time | 6 hours 10 min 34 sec |
| CPU time | 5 hours 31 min 5 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 40,330.14 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 953.16 MB |
| Peak swap size | 5.80 GB |
| Peak disk usage | 3.27 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
08:43:10 (16592): wrapper (7.9.26016): starting
08:43:10 (16592): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A26_A01_0.pdb
QB_A26_A01_0.xml
QB_A26_A01.inpcrd
QB_A26_A01_input.yaml
QB_A26_A01.pdb
QB_A26_A01.prmtop
QB_A26_A01_sys.xml
run.bat
run.sh
08:43:11 (16592): Library/usr/bin/tar.exe exited; CPU time 0.015625
08:43:11 (16592): 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\12\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\12\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) : {3835488} normal block at 0x000001D23118E3C0, 8 bytes long.
Data: < O1 > 00 00 4F 31 D2 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833960} normal block at 0x000001D23117DBD0, 1080 bytes long.
Data: < v ` > F4 76 00 00 CD CD CD CD 60 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000001D231180E80, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
13:16:26 (31984): wrapper (7.9.26016): starting
13:16:26 (31984): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\12\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1833} normal block at 0x000001ED7C6664C0, 8 bytes long.
Data: < | > 00 00 B8 7C ED 01 00 00
..\lib\diagnostics_win.cpp(417) : {305} normal block at 0x000001ED7C667530, 1080 bytes long.
Data: <La > 4C 61 00 00 CD CD CD CD A8 01 00 00 00 00 00 00
Object dump complete.
13:29:30 (29780): wrapper (7.9.26016): starting
13:29:30 (29780): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\12\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1833} normal block at 0x0000021738B967E0, 8 bytes long.
Data: < 9 > 00 00 05 39 17 02 00 00
..\lib\diagnostics_win.cpp(417) : {305} normal block at 0x0000021738B97530, 1080 bytes long.
Data: < > B8 0C 00 00 CD CD CD CD B0 01 00 00 00 00 00 00
Object dump complete.
13:38:19 (33100): wrapper (7.9.26016): starting
13:38:19 (33100): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\12\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1833} normal block at 0x000001DF1D956740, 8 bytes long.
Data: < > 00 00 C5 1D DF 01 00 00
..\lib\diagnostics_win.cpp(417) : {305} normal block at 0x000001DF1D957530, 1080 bytes long.
Data: < > D0 19 00 00 CD CD CD CD B4 01 00 00 00 00 00 00
Object dump complete.
13:46:50 (32148): wrapper (7.9.26016): starting
13:46:50 (32148): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\12\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1833} normal block at 0x000002870DFC7510, 8 bytes long.
Data: < D > 00 00 44 0E 87 02 00 00
..\lib\diagnostics_win.cpp(417) : {305} normal block at 0x000002870DFC8350, 1080 bytes long.
Data: < z > 14 7A 00 00 CD CD CD CD B0 01 00 00 00 00 00 00
Object dump complete.
14:05:47 (35064): wrapper (7.9.26016): starting
14:05:47 (35064): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\12\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1833} normal block at 0x00000130489E6830, 8 bytes long.
Data: < H0 > 00 00 D6 48 30 01 00 00
..\lib\diagnostics_win.cpp(417) : {305} normal block at 0x00000130489E7530, 1080 bytes long.
Data: < " > 20 22 00 00 CD CD CD CD AC 01 00 00 00 00 00 00
Object dump complete.
14:18:38 (21676): wrapper (7.9.26016): starting
14:18:38 (21676): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\12\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1833} normal block at 0x000001F638E169C0, 8 bytes long.
Data: < : > 00 00 7F 3A F6 01 00 00
..\lib\diagnostics_win.cpp(417) : {305} normal block at 0x000001F638E17530, 1080 bytes long.
Data: <@^ > 40 5E 00 00 CD CD CD CD A8 01 00 00 00 00 00 00
Object dump complete.
14:35:14 (21640): wrapper (7.9.26016): starting
14:35:14 (21640): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\12\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1833} normal block at 0x0000025808606B50, 8 bytes long.
Data: < X > 00 00 AF 08 58 02 00 00
..\lib\diagnostics_win.cpp(417) : {305} normal block at 0x0000025808607530, 1080 bytes long.
Data: < o > D8 6F 00 00 CD CD CD CD B4 01 00 00 00 00 00 00
Object dump complete.
15:02:39 (24916): wrapper (7.9.26016): starting
15:02:39 (24916): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\12\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1833} normal block at 0x000001FCB4F56C10, 8 bytes long.
Data: < W > 00 00 57 B5 FC 01 00 00
..\lib\diagnostics_win.cpp(417) : {305} normal block at 0x000001FCB4F57500, 1080 bytes long.
Data: < > D8 87 00 00 CD CD CD CD B0 01 00 00 00 00 00 00
Object dump complete.
15:15:18 (35164): wrapper (7.9.26016): starting
15:15:18 (35164): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\12\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1833} normal block at 0x000001F024D47680, 8 bytes long.
Data: < $ > 00 00 CF 24 F0 01 00 00
..\lib\diagnostics_win.cpp(417) : {305} normal block at 0x000001F024D48510, 1080 bytes long.
Data: <4 > 34 88 00 00 CD CD CD CD A8 01 00 00 00 00 00 00
Object dump complete.
15:35:48 (31272): wrapper (7.9.26016): starting
15:35:48 (31272): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\12\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1833} normal block at 0x0000014347786B00, 8 bytes long.
Data: < uGC > 00 00 75 47 43 01 00 00
..\lib\diagnostics_win.cpp(417) : {305} normal block at 0x0000014347787530, 1080 bytes long.
Data: <$z > 24 7A 00 00 CD CD CD CD A8 01 00 00 00 00 00 00
Object dump complete.
16:21:44 (33508): wrapper (7.9.26016): starting
16:21:44 (33508): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\12\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
19:26:36 (33508): C:/Windows/system32/cmd.exe exited; CPU time 9815.531250
19:26:36 (33508): 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: 245472495 bytes.
Dumping objects ->
{1921} normal block at 0x0000020E29C25460, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1910} normal block at 0x0000020E29C25540, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1899} normal block at 0x0000020E29C253F0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1888} normal block at 0x0000020E29C25620, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1877} normal block at 0x0000020E29C25380, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1846} normal block at 0x0000020E29C11620, 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) : {1833} normal block at 0x0000020E29C267B0, 8 bytes long.
Data: < * > 00 00 07 2A 0E 02 00 00
{306} normal block at 0x0000020E29C268A0, 8 bytes long.
Data: < o ) > 10 6F C2 29 0E 02 00 00
{297} normal block at 0x0000020E29C11C20, 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 0x0000020E29C25F90, 16 bytes long.
Data: < n ) > 18 6E C2 29 0E 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x0000020E29C25F40, 16 bytes long.
Data: < m ) > F0 6D C2 29 0E 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x0000020E29C1FB40, 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 0x0000020E29C26580, 16 bytes long.
Data: < m ) > C8 6D C2 29 0E 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x0000020E29C25EF0, 16 bytes long.
Data: < m ) > A0 6D C2 29 0E 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000020E29C262B0, 16 bytes long.
Data: <xm ) > 78 6D C2 29 0E 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000020E29C26670, 16 bytes long.
Data: <Pm ) > 50 6D C2 29 0E 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000020E29C25150, 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 0x0000020E29C26850, 16 bytes long.
Data: < ) > B8 04 C1 29 0E 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000020E29C1FA20, 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 0x0000020E29C26990, 16 bytes long.
Data: < ) > 90 04 C1 29 0E 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000020E29C26760, 16 bytes long.
Data: <h ) > 68 04 C1 29 0E 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000020E29C25D10, 16 bytes long.
Data: <@ ) > 40 04 C1 29 0E 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000020E29C25CC0, 16 bytes long.
Data: < ) > 18 04 C1 29 0E 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000020E29C25C70, 16 bytes long.
Data: < ) > F0 03 C1 29 0E 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000020E29C26620, 16 bytes long.
Data: < ) > C8 03 C1 29 0E 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000020E29C1FA80, 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 0x0000020E29C25C20, 16 bytes long.
Data: < ) > A0 03 C1 29 0E 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000020E29C103A0, 320 bytes long.
Data: < \ ) ) > 20 5C C2 29 0E 02 00 00 80 FA C1 29 0E 02 00 00
{276} normal block at 0x0000020E29C263A0, 16 bytes long.
Data: <0m ) > 30 6D C2 29 0E 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000020E29C26490, 16 bytes long.
Data: < m ) > 08 6D C2 29 0E 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000020E29C1FF00, 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 0x0000020E29C26710, 16 bytes long.
Data: < l ) > E0 6C C2 29 0E 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000020E29C1F600, 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 0x0000020E29C266C0, 16 bytes long.
Data: <(l ) > 28 6C C2 29 0E 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000020E29C263F0, 16 bytes long.
Data: < l ) > 00 6C C2 29 0E 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000020E29C25E00, 16 bytes long.
Data: < k ) > D8 6B C2 29 0E 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000020E29C26260, 16 bytes long.
Data: < k ) > B0 6B C2 29 0E 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000020E29C26A30, 16 bytes long.
Data: < k ) > 88 6B C2 29 0E 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000020E29C25BD0, 16 bytes long.
Data: <`k ) > 60 6B C2 29 0E 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000020E29C25E50, 16 bytes long.
Data: < P ) > E0 50 C2 29 0E 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000020E29C250E0, 40 bytes long.
Data: <P^ ) ) > 50 5E C2 29 0E 02 00 00 20 16 C1 29 0E 02 00 00
{262} normal block at 0x0000020E29C26800, 16 bytes long.
Data: <@k ) > 40 6B C2 29 0E 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000020E29C25FE0, 16 bytes long.
Data: < k ) > 18 6B C2 29 0E 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x0000020E29C1FEA0, 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 0x0000020E29C268F0, 16 bytes long.
Data: < j ) > F0 6A C2 29 0E 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x0000020E29C26AF0, 992 bytes long.
Data: < h ) ) > F0 68 C2 29 0E 02 00 00 A0 FE C1 29 0E 02 00 00
{94} normal block at 0x0000020E29C1F840, 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 0x0000020E29C1D5D0, 16 bytes long.
Data: < ) > E0 C5 C0 29 0E 02 00 00 00 00 00 00 00 00 00 00
{92} normal block at 0x0000020E29C0C5E0, 40 bytes long.
Data: < ) @ ) > D0 D5 C1 29 0E 02 00 00 40 F8 C1 29 0E 02 00 00
{71} normal block at 0x0000020E29C1D6C0, 16 bytes long.
Data: < u > 80 EA 75 A9 F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x0000020E29C1D210, 16 bytes long.
Data: <@ u > 40 E9 75 A9 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x0000020E29C1DC60, 16 bytes long.
Data: < Wr > F8 57 72 A9 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000020E29C1DA80, 16 bytes long.
Data: < Wr > D8 57 72 A9 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000020E29C1D850, 16 bytes long.
Data: <P r > 50 04 72 A9 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000020E29C1DA30, 16 bytes long.
Data: <0 r > 30 04 72 A9 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000020E29C1D490, 16 bytes long.
Data: < r > E0 02 72 A9 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000020E29C1DB20, 16 bytes long.
Data: < r > 10 04 72 A9 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000020E29C1D120, 16 bytes long.
Data: <p r > 70 04 72 A9 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000020E29C1D0D0, 16 bytes long.
Data: < p > 18 C0 70 A9 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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