Task 38618448
| Name | HIF2A_2_A30_A21_r0_4-QUICO_ATM_GAFF2_NAGL_hif2a_2-4-6-RND5497_0 |
| Workunit | 31569940 |
| Created | 18 Apr 2026, 12:48:35 UTC |
| Sent | 18 Apr 2026, 12:48:52 UTC |
| Report deadline | 23 Apr 2026, 12:48:52 UTC |
| Received | 21 Apr 2026, 14:58:13 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 651757 |
| Run time | 2 hours 37 min 5 sec |
| CPU time | 2 hours 25 min 11 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 53,462.19 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 467.70 MB |
| Peak swap size | 12.64 GB |
| Peak disk usage | 2.91 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
14:49:47 (18996): wrapper (7.9.26016): starting
14:49:47 (18996): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A30_A21_0.pdb
QB_A30_A21_0.xml
QB_A30_A21.inpcrd
QB_A30_A21_input.yaml
QB_A30_A21.pdb
QB_A30_A21.prmtop
QB_A30_A21_sys.xml
run.bat
run.sh
14:49:48 (18996): Library/usr/bin/tar.exe exited; CPU time 0.015625
14:49:48 (18996): 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\2\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\2\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) : {3835119} normal block at 0x000002E5945CD180, 8 bytes long.
Data: < 6 > 00 00 36 94 E5 02 00 00
..\lib\diagnostics_win.cpp(417) : {3833962} normal block at 0x000002E5945BBB60, 1080 bytes long.
Data: < H > 98 48 00 00 CD CD CD CD B8 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000002E5945C1C40, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
16:40:01 (29424): wrapper (7.9.26016): starting
16:40:01 (29424): 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\2\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
16:02:30 (2912): wrapper (7.9.26016): starting
16:02:30 (2912): 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\2\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1463} normal block at 0x000001F2BFD7B9F0, 8 bytes long.
Data: < > 00 00 B9 BF F2 01 00 00
..\lib\diagnostics_win.cpp(417) : {306} normal block at 0x000001F2BFD7C650, 1080 bytes long.
Data: < & > CC 26 00 00 CD CD CD CD C8 01 00 00 00 00 00 00
Object dump complete.
16:17:25 (36572): wrapper (7.9.26016): starting
16:17:25 (36572): 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\2\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
18:17:39 (27760): wrapper (7.9.26016): starting
18:17:39 (27760): 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\2\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1463} normal block at 0x000001D507FEC0D0, 8 bytes long.
Data: < > 00 00 E2 07 D5 01 00 00
..\lib\diagnostics_win.cpp(417) : {306} normal block at 0x000001D507FECD30, 1080 bytes long.
Data: <ho > 68 6F 00 00 CD CD CD CD C8 01 00 00 00 00 00 00
Object dump complete.
18:54:52 (19780): wrapper (7.9.26016): starting
18:54:52 (19780): 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\2\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1463} normal block at 0x000002626933B520, 8 bytes long.
Data: < ib > 00 00 0D 69 62 02 00 00
..\lib\diagnostics_win.cpp(417) : {306} normal block at 0x000002626933C7C0, 1080 bytes long.
Data: <<m d > 3C 6D 00 00 CD CD CD CD 64 00 00 00 00 00 00 00
Object dump complete.
21:40:08 (20848): wrapper (7.9.26016): starting
21:40:08 (20848): 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\2\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1463} normal block at 0x00000198F3C2AFE0, 8 bytes long.
Data: < > 00 00 B6 F3 98 01 00 00
..\lib\diagnostics_win.cpp(417) : {306} normal block at 0x00000198F3C2C0F0, 1080 bytes long.
Data: < G > 00 47 00 00 CD CD CD CD CC 01 00 00 00 00 00 00
Object dump complete.
15:54:29 (21160): wrapper (7.9.26016): starting
15:54:29 (21160): 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\2\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
16:57:42 (21160): C:/Windows/system32/cmd.exe exited; CPU time 3546.703125
16:57:42 (21160): 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: 68470838 bytes.
Dumping objects ->
{1551} normal block at 0x000001C2D18DE2F0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1540} normal block at 0x000001C2D18DDAA0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1529} normal block at 0x000001C2D18D0CA0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1518} normal block at 0x000001C2D18D13A0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1507} normal block at 0x000001C2D18D12C0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1476} normal block at 0x000001C2D18D6CB0, 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) : {1463} normal block at 0x000001C2D18DC2E0, 8 bytes long.
Data: < x > 00 00 78 D1 C2 01 00 00
{307} normal block at 0x000001C2D18DB700, 8 bytes long.
Data: < > C0 C7 8D D1 C2 01 00 00
{298} normal block at 0x000001C2D18C1C30, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{297} normal block at 0x000001C2D18DBA20, 16 bytes long.
Data: < > C8 C6 8D D1 C2 01 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000001C2D18DBE30, 16 bytes long.
Data: < > A0 C6 8D D1 C2 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001C2D18D7460, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{294} normal block at 0x000001C2D18DB9D0, 16 bytes long.
Data: <x > 78 C6 8D D1 C2 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001C2D18DC330, 16 bytes long.
Data: <P > 50 C6 8D D1 C2 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001C2D18DBB10, 16 bytes long.
Data: <( > 28 C6 8D D1 C2 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001C2D18DC1A0, 16 bytes long.
Data: < > 00 C6 8D D1 C2 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001C2D18D1330, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{289} normal block at 0x000001C2D18DB930, 16 bytes long.
Data: < > 98 C8 8B D1 C2 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001C2D18D72E0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{287} normal block at 0x000001C2D18DC150, 16 bytes long.
Data: <p > 70 C8 8B D1 C2 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001C2D18DB840, 16 bytes long.
Data: <H > 48 C8 8B D1 C2 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001C2D18DC100, 16 bytes long.
Data: < > 20 C8 8B D1 C2 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001C2D18DB7F0, 16 bytes long.
Data: < > F8 C7 8B D1 C2 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001C2D18DB7A0, 16 bytes long.
Data: < > D0 C7 8B D1 C2 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001C2D18DBBB0, 16 bytes long.
Data: < > A8 C7 8B D1 C2 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001C2D18D7820, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{279} normal block at 0x000001C2D18DC290, 16 bytes long.
Data: < > 80 C7 8B D1 C2 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001C2D18BC780, 320 bytes long.
Data: < x > 90 C2 8D D1 C2 01 00 00 20 78 8D D1 C2 01 00 00
{277} normal block at 0x000001C2D18DB750, 16 bytes long.
Data: < > E0 C5 8D D1 C2 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001C2D18DB4D0, 16 bytes long.
Data: < > B8 C5 8D D1 C2 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001C2D18D79A0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{274} normal block at 0x000001C2D18DB8E0, 16 bytes long.
Data: < > 90 C5 8D D1 C2 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001C2D18D7220, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{272} normal block at 0x000001C2D18DB660, 16 bytes long.
Data: < > D8 C4 8D D1 C2 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001C2D18DB6B0, 16 bytes long.
Data: < > B0 C4 8D D1 C2 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001C2D18DBD90, 16 bytes long.
Data: < > 88 C4 8D D1 C2 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001C2D18DC0B0, 16 bytes long.
Data: <` > 60 C4 8D D1 C2 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001C2D18DC060, 16 bytes long.
Data: <8 > 38 C4 8D D1 C2 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001C2D18DBD40, 16 bytes long.
Data: < > 10 C4 8D D1 C2 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001C2D18DBB60, 16 bytes long.
Data: < > E0 11 8D D1 C2 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001C2D18D11E0, 40 bytes long.
Data: <` l > 60 BB 8D D1 C2 01 00 00 B0 6C 8D D1 C2 01 00 00
{263} normal block at 0x000001C2D18DBCA0, 16 bytes long.
Data: < > F0 C3 8D D1 C2 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001C2D18DC010, 16 bytes long.
Data: < > C8 C3 8D D1 C2 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001C2D18D71C0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{260} normal block at 0x000001C2D18DB980, 16 bytes long.
Data: < > A0 C3 8D D1 C2 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001C2D18DC3A0, 992 bytes long.
Data: < q > 80 B9 8D D1 C2 01 00 00 C0 71 8D D1 C2 01 00 00
{95} normal block at 0x000001C2D18D7160, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{94} normal block at 0x000001C2D18CDD80, 16 bytes long.
Data: <` > 60 0E 8D D1 C2 01 00 00 00 00 00 00 00 00 00 00
{93} normal block at 0x000001C2D18D0E60, 40 bytes long.
Data: < `q > 80 DD 8C D1 C2 01 00 00 60 71 8D D1 C2 01 00 00
{72} normal block at 0x000001C2D18CD1A0, 16 bytes long.
Data: < > 80 EA A1 99 F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000001C2D18CD380, 16 bytes long.
Data: <@ > 40 E9 A1 99 F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001C2D18CD880, 16 bytes long.
Data: < W > F8 57 9E 99 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001C2D18CDC40, 16 bytes long.
Data: < W > D8 57 9E 99 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001C2D18CD240, 16 bytes long.
Data: <P > 50 04 9E 99 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001C2D18CD330, 16 bytes long.
Data: <0 > 30 04 9E 99 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001C2D18CDB50, 16 bytes long.
Data: < > E0 02 9E 99 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001C2D18CD5B0, 16 bytes long.
Data: < > 10 04 9E 99 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001C2D18CD3D0, 16 bytes long.
Data: <p > 70 04 9E 99 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001C2D18CD470, 16 bytes long.
Data: < > 18 C0 9C 99 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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