Task 38583501
| Name | HIF2A_A05_A35_r0_4-QUICO_ATM_GAFF2_LOMAP_HIF2A-3-5-RND8394_0 |
| Workunit | 31547620 |
| Created | 14 Dec 2025, 7:22:08 UTC |
| Sent | 14 Dec 2025, 7:22:12 UTC |
| Report deadline | 19 Dec 2025, 7:22:12 UTC |
| Received | 14 Dec 2025, 12:11:38 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 638756 |
| Run time | 4 hours 6 min 33 sec |
| CPU time | 3 hours 43 min 4 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 30,295.81 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 469.37 MB |
| Peak swap size | 8.10 GB |
| Peak disk usage | 2.97 GB |
Stderr output
<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
08:24:22 (31612): wrapper (7.9.26016): starting
08:24:22 (31612): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A05_A35_0.pdb
QB_A05_A35_0.xml
QB_A05_A35_equil.pdb
QB_A05_A35.inpcrd
QB_A05_A35_input.yaml
QB_A05_A35_mdlambda.pdb
QB_A05_A35_min.pdb
QB_A05_A35_npt.pdb
QB_A05_A35.pdb
QB_A05_A35.prmtop
QB_A05_A35_sys.xml
QB_A05_A35_therm.pdb
run.bat
run.sh
08:24:25 (31612): Library/usr/bin/tar.exe exited; CPU time 0.015625
08:24:25 (31612): 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\21\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\21\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) : {3835166} normal block at 0x000001F300BE9140, 8 bytes long.
Data: < > 00 00 0C 01 F3 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833966} normal block at 0x000001F300BDD900, 1080 bytes long.
Data: < t l > D4 74 00 00 CD CD CD CD 6C 03 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x000001F300BE0F10, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
09:58:14 (32388): wrapper (7.9.26016): starting
09:58:14 (32388): 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\21\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1508} normal block at 0x000001D10E656340, 8 bytes long.
Data: < b > 00 00 62 0E D1 01 00 00
..\lib\diagnostics_win.cpp(417) : {308} normal block at 0x000001D10E656870, 1080 bytes long.
Data: <` > 60 04 00 00 CD CD CD CD B4 01 00 00 00 00 00 00
Object dump complete.
10:40:01 (5272): wrapper (7.9.26016): starting
10:40:01 (5272): 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\21\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1508} normal block at 0x000002227EB25DE0, 8 bytes long.
Data: < " > 00 00 0E 7F 22 02 00 00
..\lib\diagnostics_win.cpp(417) : {308} normal block at 0x000002227EB26CC0, 1080 bytes long.
Data: <4) > 34 29 00 00 CD CD CD CD AC 01 00 00 00 00 00 00
Object dump complete.
10:40:56 (30196): wrapper (7.9.26016): starting
10:40:56 (30196): 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\21\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1508} normal block at 0x000001D9061C5F70, 8 bytes long.
Data: < > 00 00 16 06 D9 01 00 00
..\lib\diagnostics_win.cpp(417) : {308} normal block at 0x000001D9061C6CC0, 1080 bytes long.
Data: <t` > 74 60 00 00 CD CD CD CD A8 01 00 00 00 00 00 00
Object dump complete.
11:02:08 (14796): wrapper (7.9.26016): starting
11:02:08 (14796): 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\21\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1508} normal block at 0x0000026F14496010, 8 bytes long.
Data: < o > 00 00 94 14 6F 02 00 00
..\lib\diagnostics_win.cpp(417) : {308} normal block at 0x0000026F14496CC0, 1080 bytes long.
Data: < y > 84 79 00 00 CD CD CD CD B8 01 00 00 00 00 00 00
Object dump complete.
11:09:24 (5264): wrapper (7.9.26016): starting
11:09:24 (5264): 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\21\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1508} normal block at 0x000001D00B0F6480, 8 bytes long.
Data: < K > 00 00 4B 0B D0 01 00 00
..\lib\diagnostics_win.cpp(417) : {308} normal block at 0x000001D00B0F6C30, 1080 bytes long.
Data: <l' > 6C 27 00 00 CD CD CD CD A8 01 00 00 00 00 00 00
Object dump complete.
11:16:42 (18384): wrapper (7.9.26016): starting
11:16:42 (18384): 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\21\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
13:11:10 (18384): C:/Windows/system32/cmd.exe exited; CPU time 6265.531250
13:11:10 (18384): 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: 144232021 bytes.
Dumping objects ->
{1596} normal block at 0x0000021DD63F4F70, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1585} normal block at 0x0000021DD63F4C60, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1574} normal block at 0x0000021DD63F4BF0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1563} normal block at 0x0000021DD63F4F00, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1552} normal block at 0x0000021DD63F5210, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1521} normal block at 0x0000021DD63DF320, 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) : {1508} normal block at 0x0000021DD63F55C0, 8 bytes long.
Data: < > 00 00 8C D6 1D 02 00 00
{309} normal block at 0x0000021DD63F5D90, 8 bytes long.
Data: < m? > A0 6D 3F D6 1D 02 00 00
{300} normal block at 0x0000021DD63E22D0, 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 0x0000021DD63F5CF0, 16 bytes long.
Data: < l? > A8 6C 3F D6 1D 02 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x0000021DD63F5930, 16 bytes long.
Data: < l? > 80 6C 3F D6 1D 02 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x0000021DD63F05C0, 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 0x0000021DD63F5F20, 16 bytes long.
Data: <Xl? > 58 6C 3F D6 1D 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x0000021DD63F58E0, 16 bytes long.
Data: <0l? > 30 6C 3F D6 1D 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x0000021DD63F5C50, 16 bytes long.
Data: < l? > 08 6C 3F D6 1D 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000021DD63F5890, 16 bytes long.
Data: < k? > E0 6B 3F D6 1D 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x0000021DD63F51A0, 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 0x0000021DD63F5AC0, 16 bytes long.
Data: <H > > 48 0F 3E D6 1D 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000021DD63F04A0, 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 0x0000021DD63F5A20, 16 bytes long.
Data: < > > 20 0F 3E D6 1D 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000021DD63F5840, 16 bytes long.
Data: < > > F8 0E 3E D6 1D 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000021DD63F59D0, 16 bytes long.
Data: < > > D0 0E 3E D6 1D 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000021DD63F62E0, 16 bytes long.
Data: < > > A8 0E 3E D6 1D 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000021DD63F5C00, 16 bytes long.
Data: < > > 80 0E 3E D6 1D 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000021DD63F5ED0, 16 bytes long.
Data: <X > > 58 0E 3E D6 1D 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000021DD63EFBA0, 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 0x0000021DD63F63D0, 16 bytes long.
Data: <0 > > 30 0E 3E D6 1D 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000021DD63E0E30, 320 bytes long.
Data: < c? > > D0 63 3F D6 1D 02 00 00 A0 FB 3E D6 1D 02 00 00
{279} normal block at 0x0000021DD63F5BB0, 16 bytes long.
Data: < k? > C0 6B 3F D6 1D 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000021DD63F56B0, 16 bytes long.
Data: < k? > 98 6B 3F D6 1D 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000021DD63EFE40, 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 0x0000021DD63F6470, 16 bytes long.
Data: <pk? > 70 6B 3F D6 1D 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000021DD63F0200, 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 0x0000021DD63F6510, 16 bytes long.
Data: < j? > B8 6A 3F D6 1D 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000021DD63F6290, 16 bytes long.
Data: < j? > 90 6A 3F D6 1D 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000021DD63F57A0, 16 bytes long.
Data: <hj? > 68 6A 3F D6 1D 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000021DD63F5E80, 16 bytes long.
Data: <@j? > 40 6A 3F D6 1D 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000021DD63F5A70, 16 bytes long.
Data: < j? > 18 6A 3F D6 1D 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000021DD63F64C0, 16 bytes long.
Data: < i? > F0 69 3F D6 1D 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000021DD63F5E30, 16 bytes long.
Data: < K? > 80 4B 3F D6 1D 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000021DD63F4B80, 40 bytes long.
Data: <0^? = > 30 5E 3F D6 1D 02 00 00 20 F3 3D D6 1D 02 00 00
{265} normal block at 0x0000021DD63F6380, 16 bytes long.
Data: < i? > D0 69 3F D6 1D 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000021DD63F5FC0, 16 bytes long.
Data: < i? > A8 69 3F D6 1D 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000021DD63F0080, 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 0x0000021DD63F61F0, 16 bytes long.
Data: < i? > 80 69 3F D6 1D 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000021DD63F6980, 992 bytes long.
Data: < a? ? > F0 61 3F D6 1D 02 00 00 80 00 3F D6 1D 02 00 00
{97} normal block at 0x0000021DD63F0560, 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 0x0000021DD63E97A0, 16 bytes long.
Data: < M? > B0 4D 3F D6 1D 02 00 00 00 00 00 00 00 00 00 00
{95} normal block at 0x0000021DD63F4DB0, 40 bytes long.
Data: < > ` ? > A0 97 3E D6 1D 02 00 00 60 05 3F D6 1D 02 00 00
{74} normal block at 0x0000021DD63EA150, 16 bytes long.
Data: < | > 80 EA 7C 89 F6 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x0000021DD63E9200, 16 bytes long.
Data: <@ | > 40 E9 7C 89 F6 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x0000021DD63E9C00, 16 bytes long.
Data: < Wy > F8 57 79 89 F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x0000021DD63E92F0, 16 bytes long.
Data: < Wy > D8 57 79 89 F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x0000021DD63E95C0, 16 bytes long.
Data: <P y > 50 04 79 89 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x0000021DD63E9A20, 16 bytes long.
Data: <0 y > 30 04 79 89 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000021DD63EA100, 16 bytes long.
Data: < y > E0 02 79 89 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000021DD63E9700, 16 bytes long.
Data: < y > 10 04 79 89 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000021DD63E9520, 16 bytes long.
Data: <p y > 70 04 79 89 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000021DD63E99D0, 16 bytes long.
Data: < w > 18 C0 77 89 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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