Task 38582175
| Name | HIF2A_A31_A16_r0_2-QUICO_ATM_GAFF2_LOMAP_HIF2A-1-5-RND6059_1 |
| Workunit | 31546527 |
| Created | 12 Dec 2025, 22:41:38 UTC |
| Sent | 12 Dec 2025, 22:42:06 UTC |
| Report deadline | 17 Dec 2025, 22:42:06 UTC |
| Received | 13 Dec 2025, 6:12:15 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 645099 |
| Run time | 4 hours 33 min 10 sec |
| CPU time | 4 hours 7 min 34 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 5,159.30 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 424.69 MB |
| Peak swap size | 6.39 GB |
| Peak disk usage | 2.97 GB |
Stderr output
<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
17:54:54 (20140): wrapper (7.9.26016): starting
17:54:54 (20140): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A31_A16_0.pdb
QB_A31_A16_0.xml
QB_A31_A16_equil.pdb
QB_A31_A16.inpcrd
QB_A31_A16_input.yaml
QB_A31_A16_mdlambda.pdb
QB_A31_A16_min.pdb
QB_A31_A16_npt.pdb
QB_A31_A16.pdb
QB_A31_A16.prmtop
QB_A31_A16_sys.xml
QB_A31_A16_therm.pdb
run.bat
run.sh
17:54:55 (20140): Library/usr/bin/tar.exe exited; CPU time 0.000000
17:54:55 (20140): 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) : {3835100} normal block at 0x000002BE8AB37350, 8 bytes long.
Data: < I > 00 00 49 8C BE 02 00 00
..\lib\diagnostics_win.cpp(417) : {3833952} normal block at 0x000002BE8AB6A320, 1080 bytes long.
Data: < N > A0 4E 00 00 CD CD CD CD A0 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x000002BE8AB3FFA0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
18:13:39 (23472): wrapper (7.9.26016): starting
18:13:39 (23472): 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) : {1449} normal block at 0x000002304DFD29C0, 8 bytes long.
Data: < M0 > 00 00 F9 4D 30 02 00 00
..\lib\diagnostics_win.cpp(417) : {301} normal block at 0x000002304DFD47B0, 1080 bytes long.
Data: <p= L > 70 3D 00 00 CD CD CD CD 4C 01 00 00 00 00 00 00
Object dump complete.
18:22:46 (32320): wrapper (7.9.26016): starting
18:22:46 (32320): 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) : {1449} normal block at 0x0000029B863B5460, 8 bytes long.
Data: < > 00 00 D1 87 9B 02 00 00
..\lib\diagnostics_win.cpp(417) : {301} normal block at 0x0000029B863B6220, 1080 bytes long.
Data: < ` D > 8C 60 00 00 CD CD CD CD 44 01 00 00 00 00 00 00
Object dump complete.
18:25:51 (2376): wrapper (7.9.26016): starting
18:25:51 (2376): 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) : {1449} normal block at 0x0000022AA7C81D00, 8 bytes long.
Data: < l * > 00 00 6C A9 2A 02 00 00
..\lib\diagnostics_win.cpp(417) : {301} normal block at 0x0000022AA7C83960, 1080 bytes long.
Data: < Q D > AC 51 00 00 CD CD CD CD 44 01 00 00 00 00 00 00
Object dump complete.
18:34:50 (29088): wrapper (7.9.26016): starting
18:34:50 (29088): 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) : {1449} normal block at 0x0000025F0A031B70, 8 bytes long.
Data: < _ > 00 00 FF 09 5F 02 00 00
..\lib\diagnostics_win.cpp(417) : {301} normal block at 0x0000025F0A033910, 1080 bytes long.
Data: < n L > 84 6E 00 00 CD CD CD CD 4C 01 00 00 00 00 00 00
Object dump complete.
18:41:45 (7916): wrapper (7.9.26016): starting
18:41:45 (7916): 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) : {1449} normal block at 0x000001E32DC85730, 8 bytes long.
Data: < `/ > 00 00 60 2F E3 01 00 00
..\lib\diagnostics_win.cpp(417) : {301} normal block at 0x000001E32DC87490, 1080 bytes long.
Data: <,h L > 2C 68 00 00 CD CD CD CD 4C 01 00 00 00 00 00 00
Object dump complete.
19:36:59 (30704): wrapper (7.9.26016): starting
19:36:59 (30704): 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) : {1449} normal block at 0x000001AB3CE12730, 8 bytes long.
Data: < < > 00 00 DD 3C AB 01 00 00
..\lib\diagnostics_win.cpp(417) : {301} normal block at 0x000001AB3CE146B0, 1080 bytes long.
Data: < L > A8 1D 00 00 CD CD CD CD 4C 01 00 00 00 00 00 00
Object dump complete.
20:25:35 (17268): wrapper (7.9.26016): starting
20:25:35 (17268): 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) : {1449} normal block at 0x0000021544C81F00, 8 bytes long.
Data: < D > 00 00 C5 44 15 02 00 00
..\lib\diagnostics_win.cpp(417) : {301} normal block at 0x0000021544C83930, 1080 bytes long.
Data: <D D > 44 0C 00 00 CD CD CD CD 44 01 00 00 00 00 00 00
Object dump complete.
21:49:13 (8512): wrapper (7.9.26016): starting
21:49:13 (8512): 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
01:09:36 (8512): C:/Windows/system32/cmd.exe exited; CPU time 10985.859375
01:09:36 (8512): 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: 213173742 bytes.
Dumping objects ->
{1537} normal block at 0x000001AEEA57B8B0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1526} normal block at 0x000001AEEA57B840, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1515} normal block at 0x000001AEEA57B4C0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1504} normal block at 0x000001AEEA57B680, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1493} normal block at 0x000001AEEA57B450, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1462} normal block at 0x000001AEEA56B0E0, 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) : {1449} normal block at 0x000001AEEA581170, 8 bytes long.
Data: < > 00 00 FC EB AE 01 00 00
{302} normal block at 0x000001AEEA5811C0, 8 bytes long.
Data: <`9X > 60 39 58 EA AE 01 00 00
{293} normal block at 0x000001AEEA581070, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{292} normal block at 0x000001AEEA581BC0, 16 bytes long.
Data: <h8X > 68 38 58 EA AE 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001AEEA581D50, 16 bytes long.
Data: <@8X > 40 38 58 EA AE 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001AEEA57D230, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{289} normal block at 0x000001AEEA581B70, 16 bytes long.
Data: < 8X > 18 38 58 EA AE 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001AEEA581800, 16 bytes long.
Data: < 7X > F0 37 58 EA AE 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001AEEA5817B0, 16 bytes long.
Data: < 7X > C8 37 58 EA AE 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001AEEA581F30, 16 bytes long.
Data: < 7X > A0 37 58 EA AE 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001AEEA57B3E0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{284} normal block at 0x000001AEEA581A30, 16 bytes long.
Data: < X > 08 10 58 EA AE 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001AEEA57CD50, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{282} normal block at 0x000001AEEA5819E0, 16 bytes long.
Data: < X > E0 0F 58 EA AE 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001AEEA581E90, 16 bytes long.
Data: < X > B8 0F 58 EA AE 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001AEEA581CB0, 16 bytes long.
Data: < X > 90 0F 58 EA AE 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001AEEA581AD0, 16 bytes long.
Data: <h X > 68 0F 58 EA AE 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001AEEA581D00, 16 bytes long.
Data: <@ X > 40 0F 58 EA AE 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001AEEA581760, 16 bytes long.
Data: < X > 18 0F 58 EA AE 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001AEEA57D410, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{274} normal block at 0x000001AEEA5815D0, 16 bytes long.
Data: < X > F0 0E 58 EA AE 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001AEEA580EF0, 320 bytes long.
Data: < X W > D0 15 58 EA AE 01 00 00 10 D4 57 EA AE 01 00 00
{272} normal block at 0x000001AEEA5813F0, 16 bytes long.
Data: < 7X > 80 37 58 EA AE 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001AEEA581490, 16 bytes long.
Data: <X7X > 58 37 58 EA AE 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001AEEA57D110, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{269} normal block at 0x000001AEEA581C60, 16 bytes long.
Data: <07X > 30 37 58 EA AE 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001AEEA57CC90, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{267} normal block at 0x000001AEEA5820C0, 16 bytes long.
Data: <x6X > 78 36 58 EA AE 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001AEEA5813A0, 16 bytes long.
Data: <P6X > 50 36 58 EA AE 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001AEEA581440, 16 bytes long.
Data: <(6X > 28 36 58 EA AE 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001AEEA581F80, 16 bytes long.
Data: < 6X > 00 36 58 EA AE 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001AEEA581710, 16 bytes long.
Data: < 5X > D8 35 58 EA AE 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001AEEA581580, 16 bytes long.
Data: < 5X > B0 35 58 EA AE 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001AEEA581300, 16 bytes long.
Data: < W > A0 B5 57 EA AE 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001AEEA57B5A0, 40 bytes long.
Data: < X V > 00 13 58 EA AE 01 00 00 E0 B0 56 EA AE 01 00 00
{258} normal block at 0x000001AEEA581990, 16 bytes long.
Data: < 5X > 90 35 58 EA AE 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001AEEA5812B0, 16 bytes long.
Data: <h5X > 68 35 58 EA AE 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000001AEEA57D710, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{255} normal block at 0x000001AEEA581E40, 16 bytes long.
Data: <@5X > 40 35 58 EA AE 01 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x000001AEEA583540, 992 bytes long.
Data: <@ X W > 40 1E 58 EA AE 01 00 00 10 D7 57 EA AE 01 00 00
{90} normal block at 0x000001AEEA57CED0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{89} normal block at 0x000001AEEA577170, 16 bytes long.
Data: < W > 10 B6 57 EA AE 01 00 00 00 00 00 00 00 00 00 00
{88} normal block at 0x000001AEEA57B610, 40 bytes long.
Data: <pqW W > 70 71 57 EA AE 01 00 00 D0 CE 57 EA AE 01 00 00
{67} normal block at 0x000001AEEA576C70, 16 bytes long.
Data: < 5] > 80 EA 35 5D F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001AEEA5769F0, 16 bytes long.
Data: <@ 5] > 40 E9 35 5D F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001AEEA576900, 16 bytes long.
Data: < W2] > F8 57 32 5D F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001AEEA576FE0, 16 bytes long.
Data: < W2] > D8 57 32 5D F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001AEEA5767C0, 16 bytes long.
Data: <P 2] > 50 04 32 5D F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001AEEA5774E0, 16 bytes long.
Data: <0 2] > 30 04 32 5D F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001AEEA576BD0, 16 bytes long.
Data: < 2] > E0 02 32 5D F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001AEEA576DB0, 16 bytes long.
Data: < 2] > 10 04 32 5D F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000001AEEA5766D0, 16 bytes long.
Data: <p 2] > 70 04 32 5D F7 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x000001AEEA576EA0, 16 bytes long.
Data: < 0] > 18 C0 30 5D F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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