Task 38583150
| Name | HIF2A_A41_A18_r0_5-QUICO_ATM_GAFF2_LOMAP_HIF2A-4-5-RND3029_0 |
| Workunit | 31547334 |
| Created | 13 Dec 2025, 20:46:27 UTC |
| Sent | 13 Dec 2025, 20:46:30 UTC |
| Report deadline | 18 Dec 2025, 20:46:30 UTC |
| Received | 14 Dec 2025, 1:13:20 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 644950 |
| Run time | 3 hours 19 min 21 sec |
| CPU time | 3 hours 19 min 21 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 15,308.20 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 465.79 MB |
| Peak swap size | 6.48 GB |
| Peak disk usage | 3.46 GB |
Stderr output
<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
14:53:53 (34560): wrapper (7.9.26016): starting
14:53:53 (34560): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A41_A18_0.pdb
QB_A41_A18_0.xml
QB_A41_A18_equil.pdb
QB_A41_A18.inpcrd
QB_A41_A18_input.yaml
QB_A41_A18_mdlambda.pdb
QB_A41_A18_min.pdb
QB_A41_A18_npt.pdb
QB_A41_A18.pdb
QB_A41_A18.prmtop
QB_A41_A18_sys.xml
QB_A41_A18_therm.pdb
run.bat
run.sh
14:53:54 (34560): Library/usr/bin/tar.exe exited; CPU time 0.000000
14:53:54 (34560): 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\1\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\1\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) : {3835126} normal block at 0x000001A51025DD10, 8 bytes long.
Data: < ! > 00 00 21 10 A5 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833966} normal block at 0x000001A51024DA50, 1080 bytes long.
Data: <H > 48 8A 00 00 CD CD CD CD F8 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x000001A510250CD0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
16:56:25 (20668): wrapper (7.9.26016): starting
16:56:25 (20668): 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\1\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1468} normal block at 0x000001D3E1456BC0, 8 bytes long.
Data: < ? > 00 00 3F E1 D3 01 00 00
..\lib\diagnostics_win.cpp(417) : {308} normal block at 0x000001D3E1457540, 1080 bytes long.
Data: < : > B0 3A 00 00 CD CD CD CD A8 01 00 00 00 00 00 00
Object dump complete.
17:04:39 (38008): wrapper (7.9.26016): starting
17:04:39 (38008): 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\1\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1468} normal block at 0x0000018F14F26620, 8 bytes long.
Data: < > 00 00 EF 14 8F 01 00 00
..\lib\diagnostics_win.cpp(417) : {308} normal block at 0x0000018F14F27320, 1080 bytes long.
Data: < n > 88 6E 00 00 CD CD CD CD CC 01 00 00 00 00 00 00
Object dump complete.
17:09:33 (22972): wrapper (7.9.26016): starting
17:09:33 (22972): 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\1\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1468} normal block at 0x000001E9318A6080, 8 bytes long.
Data: < 1 > 00 00 CF 31 E9 01 00 00
..\lib\diagnostics_win.cpp(417) : {308} normal block at 0x000001E9318A7320, 1080 bytes long.
Data: <li > 6C 69 00 00 CD CD CD CD B4 01 00 00 00 00 00 00
Object dump complete.
17:33:55 (25784): wrapper (7.9.26016): starting
17:33:55 (25784): 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\1\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1468} normal block at 0x00000223C5B96C10, 8 bytes long.
Data: < # > 00 00 FC C5 23 02 00 00
..\lib\diagnostics_win.cpp(417) : {308} normal block at 0x00000223C5B97280, 1080 bytes long.
Data: < > 00 92 00 00 CD CD CD CD B4 01 00 00 00 00 00 00
Object dump complete.
17:38:58 (23264): wrapper (7.9.26016): starting
17:38:58 (23264): 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\1\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1468} normal block at 0x000001BEFAC962B0, 8 bytes long.
Data: < ] > 00 00 5D FC BE 01 00 00
..\lib\diagnostics_win.cpp(417) : {308} normal block at 0x000001BEFAC97320, 1080 bytes long.
Data: < ~ > B0 7E 00 00 CD CD CD CD B0 01 00 00 00 00 00 00
Object dump complete.
18:43:23 (2396): wrapper (7.9.26016): starting
18:43:23 (2396): 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\1\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1468} normal block at 0x00000297346868B0, 8 bytes long.
Data: < 4 > 00 00 B2 34 97 02 00 00
..\lib\diagnostics_win.cpp(417) : {308} normal block at 0x0000029734687330, 1080 bytes long.
Data: <P > 50 9C 00 00 CD CD CD CD AC 01 00 00 00 00 00 00
Object dump complete.
18:48:31 (28036): wrapper (7.9.26016): starting
18:48:31 (28036): 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\1\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
19:12:37 (28036): C:/Windows/system32/cmd.exe exited; CPU time 1400.109375
19:12:37 (28036): 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: 28969330 bytes.
Dumping objects ->
{1556} normal block at 0x0000025428ED1C40, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1545} normal block at 0x0000025428ED1BD0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1534} normal block at 0x0000025428ED1E70, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1523} normal block at 0x0000025428ED1AF0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1512} normal block at 0x0000025428ED1EE0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1481} normal block at 0x0000025428EBF5F0, 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) : {1468} normal block at 0x0000025428ED6760, 8 bytes long.
Data: < *T > 00 00 9C 2A 54 02 00 00
{309} normal block at 0x0000025428ED6620, 8 bytes long.
Data: < s (T > 20 73 ED 28 54 02 00 00
{300} normal block at 0x0000025428EC27A0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{299} normal block at 0x0000025428ED6E40, 16 bytes long.
Data: <(r (T > 28 72 ED 28 54 02 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x0000025428ED63F0, 16 bytes long.
Data: < r (T > 00 72 ED 28 54 02 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x0000025428ECFA00, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{296} normal block at 0x0000025428ED69E0, 16 bytes long.
Data: < q (T > D8 71 ED 28 54 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x0000025428ED62B0, 16 bytes long.
Data: < q (T > B0 71 ED 28 54 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x0000025428ED6A30, 16 bytes long.
Data: < q (T > 88 71 ED 28 54 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000025428ED66C0, 16 bytes long.
Data: <`q (T > 60 71 ED 28 54 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x0000025428ED18C0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{291} normal block at 0x0000025428ED6670, 16 bytes long.
Data: < (T > 88 0A EC 28 54 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000025428ECFDC0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{289} normal block at 0x0000025428ED6350, 16 bytes long.
Data: <` (T > 60 0A EC 28 54 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000025428ED6C60, 16 bytes long.
Data: <8 (T > 38 0A EC 28 54 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000025428ED6DF0, 16 bytes long.
Data: < (T > 10 0A EC 28 54 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000025428ED63A0, 16 bytes long.
Data: < (T > E8 09 EC 28 54 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000025428ED6940, 16 bytes long.
Data: < (T > C0 09 EC 28 54 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000025428ED6580, 16 bytes long.
Data: < (T > 98 09 EC 28 54 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000025428ED0120, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{281} normal block at 0x0000025428ED6030, 16 bytes long.
Data: <p (T > 70 09 EC 28 54 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000025428EC0970, 320 bytes long.
Data: <0` (T (T > 30 60 ED 28 54 02 00 00 20 01 ED 28 54 02 00 00
{279} normal block at 0x0000025428ED6BC0, 16 bytes long.
Data: <@q (T > 40 71 ED 28 54 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000025428ED6B70, 16 bytes long.
Data: < q (T > 18 71 ED 28 54 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000025428ECFCA0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{276} normal block at 0x0000025428ED6490, 16 bytes long.
Data: < p (T > F0 70 ED 28 54 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000025428ECFBE0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{274} normal block at 0x0000025428ED6D50, 16 bytes long.
Data: <8p (T > 38 70 ED 28 54 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000025428ED6530, 16 bytes long.
Data: < p (T > 10 70 ED 28 54 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000025428ED5FE0, 16 bytes long.
Data: < o (T > E8 6F ED 28 54 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000025428ED68F0, 16 bytes long.
Data: < o (T > C0 6F ED 28 54 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000025428ED6DA0, 16 bytes long.
Data: < o (T > 98 6F ED 28 54 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000025428ED6800, 16 bytes long.
Data: <po (T > 70 6F ED 28 54 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000025428ED6C10, 16 bytes long.
Data: < (T > A0 19 ED 28 54 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000025428ED19A0, 40 bytes long.
Data: < l (T (T > 10 6C ED 28 54 02 00 00 F0 F5 EB 28 54 02 00 00
{265} normal block at 0x0000025428ED64E0, 16 bytes long.
Data: <Po (T > 50 6F ED 28 54 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000025428ED68A0, 16 bytes long.
Data: <(o (T > 28 6F ED 28 54 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000025428ED0540, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{262} normal block at 0x0000025428ED6D00, 16 bytes long.
Data: < o (T > 00 6F ED 28 54 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000025428ED6F00, 992 bytes long.
Data: < m (T @ (T > 00 6D ED 28 54 02 00 00 40 05 ED 28 54 02 00 00
{97} normal block at 0x0000025428ED02A0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{96} normal block at 0x0000025428ECE030, 16 bytes long.
Data: < (T > 00 1E ED 28 54 02 00 00 00 00 00 00 00 00 00 00
{95} normal block at 0x0000025428ED1E00, 40 bytes long.
Data: <0 (T (T > 30 E0 EC 28 54 02 00 00 A0 02 ED 28 54 02 00 00
{74} normal block at 0x0000025428ECD5E0, 16 bytes long.
Data: < > 80 EA EC A3 F6 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x0000025428ECDC70, 16 bytes long.
Data: <@ > 40 E9 EC A3 F6 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x0000025428ECD950, 16 bytes long.
Data: < W > F8 57 E9 A3 F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x0000025428ECDC20, 16 bytes long.
Data: < W > D8 57 E9 A3 F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x0000025428ECD7C0, 16 bytes long.
Data: <P > 50 04 E9 A3 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x0000025428ECDBD0, 16 bytes long.
Data: <0 > 30 04 E9 A3 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000025428ECE4E0, 16 bytes long.
Data: < > E0 02 E9 A3 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000025428ECE170, 16 bytes long.
Data: < > 10 04 E9 A3 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000025428ECD900, 16 bytes long.
Data: <p > 70 04 E9 A3 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000025428ECE350, 16 bytes long.
Data: < > 18 C0 E7 A3 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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