Task 38582096
| Name | HIF2A_A17_A24_r0_4-QUICO_ATM_GAFF2_LOMAP_HIF2A-2-5-RND6887_0 |
| Workunit | 31546463 |
| Created | 12 Dec 2025, 20:57:23 UTC |
| Sent | 12 Dec 2025, 20:57:29 UTC |
| Report deadline | 17 Dec 2025, 20:57:29 UTC |
| Received | 13 Dec 2025, 8:50:43 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 574909 |
| Run time | 9 hours 10 min 34 sec |
| CPU time | 8 hours 58 min 58 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 2,909.71 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 425.78 MB |
| Peak swap size | 4.88 GB |
| Peak disk usage | 2.97 GB |
Stderr output
<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
15:37:39 (5284): wrapper (7.9.26016): starting
15:37:39 (5284): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A17_A24_0.pdb
QB_A17_A24_0.xml
QB_A17_A24_equil.pdb
QB_A17_A24.inpcrd
QB_A17_A24_input.yaml
QB_A17_A24_mdlambda.pdb
QB_A17_A24_min.pdb
QB_A17_A24_npt.pdb
QB_A17_A24.pdb
QB_A17_A24.prmtop
QB_A17_A24_sys.xml
QB_A17_A24_therm.pdb
run.bat
run.sh
15:37:40 (5284): Library/usr/bin/tar.exe exited; CPU time 0.000000
15:37:40 (5284): 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\0\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\0\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) : {3835110} normal block at 0x000002492E11DF30, 8 bytes long.
Data: < .I > 00 00 0C 2E 49 02 00 00
..\lib\diagnostics_win.cpp(417) : {3833960} normal block at 0x000002492E10D6E0, 1080 bytes long.
Data: <, > 2C 01 00 00 CD CD CD CD 08 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000002492E110AE0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
17:00:51 (9616): wrapper (7.9.26016): starting
17:00:51 (9616): 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\0\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1455} normal block at 0x000001DA35866D30, 8 bytes long.
Data: < 5 > 00 00 CA 35 DA 01 00 00
..\lib\diagnostics_win.cpp(417) : {305} normal block at 0x000001DA35867C10, 1080 bytes long.
Data: <H& > 48 26 00 00 CD CD CD CD BC 01 00 00 00 00 00 00
Object dump complete.
18:29:24 (6304): wrapper (7.9.26016): starting
18:29:24 (6304): 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\0\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1455} normal block at 0x000002A56D296040, 8 bytes long.
Data: < %m > 00 00 25 6D A5 02 00 00
..\lib\diagnostics_win.cpp(417) : {305} normal block at 0x000002A56D296C00, 1080 bytes long.
Data: <x) > 78 29 00 00 CD CD CD CD A8 01 00 00 00 00 00 00
Object dump complete.
18:34:26 (8912): wrapper (7.9.26016): starting
18:34:26 (8912): 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\0\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
02:49:40 (8912): C:/Windows/system32/cmd.exe exited; CPU time 27849.843750
02:49:40 (8912): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 Normal Blocks.
2288 bytes in 2 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 465716762 bytes.
Dumping objects ->
{1543} normal block at 0x00000176228A0600, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1532} normal block at 0x00000176228A0830, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1521} normal block at 0x00000176228A0440, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1510} normal block at 0x00000176228A01A0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1499} normal block at 0x00000176228A03D0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1468} normal block at 0x00000176228900F0, 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) : {1455} normal block at 0x00000176228A6150, 8 bytes long.
Data: < "v > 00 00 BB 22 76 01 00 00
{306} normal block at 0x00000176228A5750, 8 bytes long.
Data: <`h "v > 60 68 8A 22 76 01 00 00
{297} normal block at 0x000001762288E620, 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 0x00000176228A5D40, 16 bytes long.
Data: <hg "v > 68 67 8A 22 76 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x00000176228A5F20, 16 bytes long.
Data: <@g "v > 40 67 8A 22 76 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x00000176228A16F0, 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 0x00000176228A56B0, 16 bytes long.
Data: < g "v > 18 67 8A 22 76 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x00000176228A5980, 16 bytes long.
Data: < f "v > F0 66 8A 22 76 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x00000176228A5520, 16 bytes long.
Data: < f "v > C8 66 8A 22 76 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x00000176228A57A0, 16 bytes long.
Data: < f "v > A0 66 8A 22 76 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x00000176228A0590, 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 0x00000176228A6100, 16 bytes long.
Data: < "v > D8 13 89 22 76 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x00000176228A11B0, 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 0x00000176228A5930, 16 bytes long.
Data: < "v > B0 13 89 22 76 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x00000176228A62E0, 16 bytes long.
Data: < "v > 88 13 89 22 76 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x00000176228A60B0, 16 bytes long.
Data: <` "v > 60 13 89 22 76 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x00000176228A5610, 16 bytes long.
Data: <8 "v > 38 13 89 22 76 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x00000176228A5E30, 16 bytes long.
Data: < "v > 10 13 89 22 76 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x00000176228A6380, 16 bytes long.
Data: < "v > E8 12 89 22 76 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x00000176228A0D30, 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 0x00000176228A5BB0, 16 bytes long.
Data: < "v > C0 12 89 22 76 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x00000176228912C0, 320 bytes long.
Data: < [ "v 0 "v > B0 5B 8A 22 76 01 00 00 30 0D 8A 22 76 01 00 00
{276} normal block at 0x00000176228A58E0, 16 bytes long.
Data: < f "v > 80 66 8A 22 76 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x00000176228A5C00, 16 bytes long.
Data: <Xf "v > 58 66 8A 22 76 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x00000176228A1150, 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 0x00000176228A5660, 16 bytes long.
Data: <0f "v > 30 66 8A 22 76 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x00000176228A1570, 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 0x00000176228A55C0, 16 bytes long.
Data: <xe "v > 78 65 8A 22 76 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x00000176228A5700, 16 bytes long.
Data: <Pe "v > 50 65 8A 22 76 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x00000176228A54D0, 16 bytes long.
Data: <(e "v > 28 65 8A 22 76 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x00000176228A6240, 16 bytes long.
Data: < e "v > 00 65 8A 22 76 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x00000176228A5840, 16 bytes long.
Data: < d "v > D8 64 8A 22 76 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x00000176228A5480, 16 bytes long.
Data: < d "v > B0 64 8A 22 76 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x00000176228A5570, 16 bytes long.
Data: <0 "v > 30 01 8A 22 76 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x00000176228A0130, 40 bytes long.
Data: <pU "v "v > 70 55 8A 22 76 01 00 00 F0 00 89 22 76 01 00 00
{262} normal block at 0x00000176228A5F70, 16 bytes long.
Data: < d "v > 90 64 8A 22 76 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x00000176228A6330, 16 bytes long.
Data: <hd "v > 68 64 8A 22 76 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x00000176228A1930, 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 0x00000176228A6060, 16 bytes long.
Data: <@d "v > 40 64 8A 22 76 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x00000176228A6440, 992 bytes long.
Data: <`` "v 0 "v > 60 60 8A 22 76 01 00 00 30 19 8A 22 76 01 00 00
{94} normal block at 0x00000176228A1210, 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 0x000001762289D970, 16 bytes long.
Data: <P "v > 50 C6 88 22 76 01 00 00 00 00 00 00 00 00 00 00
{92} normal block at 0x000001762288C650, 40 bytes long.
Data: <p "v "v > 70 D9 89 22 76 01 00 00 10 12 8A 22 76 01 00 00
{71} normal block at 0x000001762289DD30, 16 bytes long.
Data: < > 80 EA 86 1F F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001762289DAB0, 16 bytes long.
Data: <@ > 40 E9 86 1F F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001762289D100, 16 bytes long.
Data: < W > F8 57 83 1F F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001762289D880, 16 bytes long.
Data: < W > D8 57 83 1F F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001762289DDD0, 16 bytes long.
Data: <P > 50 04 83 1F F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001762289D0B0, 16 bytes long.
Data: <0 > 30 04 83 1F F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001762289D600, 16 bytes long.
Data: < > E0 02 83 1F F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001762289D330, 16 bytes long.
Data: < > 10 04 83 1F F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001762289D6F0, 16 bytes long.
Data: <p > 70 04 83 1F F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001762289D470, 16 bytes long.
Data: < > 18 C0 81 1F F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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