Task 38583307
| Name | HIF2A_A41_A01_r0_4-QUICO_ATM_GAFF2_LOMAP_HIF2A-4-5-RND0482_1 |
| Workunit | 31547458 |
| Created | 14 Dec 2025, 1:02:33 UTC |
| Sent | 14 Dec 2025, 1:02:41 UTC |
| Report deadline | 19 Dec 2025, 1:02:41 UTC |
| Received | 14 Dec 2025, 9:54:30 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 630621 |
| Run time | 2 hours 57 min 10 sec |
| CPU time | 2 hours 57 min 10 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 35,488.11 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 471.94 MB |
| Peak swap size | 11.08 GB |
| Peak disk usage | 3.05 GB |
Stderr output
<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
23:47:36 (163740): wrapper (7.9.26016): starting
23:47:36 (163740): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A41_A01_0.pdb
QB_A41_A01_0.xml
QB_A41_A01_equil.pdb
QB_A41_A01.inpcrd
QB_A41_A01_input.yaml
QB_A41_A01_mdlambda.pdb
QB_A41_A01_min.pdb
QB_A41_A01_npt.pdb
QB_A41_A01.pdb
QB_A41_A01.prmtop
QB_A41_A01_sys.xml
QB_A41_A01_therm.pdb
run.bat
run.sh
23:47:37 (163740): Library/usr/bin/tar.exe exited; CPU time 0.031250
23:47:37 (163740): 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) : {3835281} normal block at 0x000001FDD624EF80, 8 bytes long.
Data: < > 00 00 1F D6 FD 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833972} normal block at 0x000001FDD623E4B0, 1080 bytes long.
Data: < u > FC 75 02 00 CD CD CD CD C8 03 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {318} normal block at 0x000001FDD6242020, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
00:01:42 (106676): wrapper (7.9.26016): starting
00:01:42 (106676): 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) : {3849964} normal block at 0x0000025178F2FA20, 8 bytes long.
Data: < =yQ > 00 00 3D 79 51 02 00 00
..\lib\diagnostics_win.cpp(417) : {3848655} normal block at 0x0000025178F1E4B0, 1080 bytes long.
Data: < > E0 17 02 00 CD CD CD CD E4 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {318} normal block at 0x0000025178F22CB0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
00:07:02 (160284): wrapper (7.9.26016): starting
00:07:02 (160284): 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
02:53:49 (160284): C:/Windows/system32/cmd.exe exited; CPU time 10126.375000
02:53:49 (160284): 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: 342022414 bytes.
Dumping objects ->
{3850052} normal block at 0x000001A76FCBDE80, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3850041} normal block at 0x000001A76FC963F0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3850030} normal block at 0x000001A76FC95F90, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3850019} normal block at 0x000001A76FC96000, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3850008} normal block at 0x000001A76FC96540, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3849977} normal block at 0x000001A7719DBA10, 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) : {3849964} normal block at 0x000001A76FC8EB30, 8 bytes long.
Data: < p§ > 00 00 1F 70 A7 01 00 00
{3848656} normal block at 0x000001A76FC8E5E0, 8 bytes long.
Data: <°äÇo§ > B0 E4 C7 6F A7 01 00 00
..\zip\boinc_zip.cpp(122) : {318} normal block at 0x000001A76FC82360, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{303} normal block at 0x000001A76FC7F660, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{302} normal block at 0x000001A76FC970D0, 16 bytes long.
Data: < ~Éo§ > 18 7E C9 6F A7 01 00 00 00 00 00 00 00 00 00 00
{301} normal block at 0x000001A76FC97990, 16 bytes long.
Data: <ð}Éo§ > F0 7D C9 6F A7 01 00 00 00 00 00 00 00 00 00 00
{300} normal block at 0x000001A76FC90E80, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{299} normal block at 0x000001A76FC97080, 16 bytes long.
Data: <È}Éo§ > C8 7D C9 6F A7 01 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x000001A76FC97530, 16 bytes long.
Data: < }Éo§ > A0 7D C9 6F A7 01 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x000001A76FC97120, 16 bytes long.
Data: <x}Éo§ > 78 7D C9 6F A7 01 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000001A76FC96DB0, 16 bytes long.
Data: <P}Éo§ > 50 7D C9 6F A7 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001A76FC961C0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{294} normal block at 0x000001A76FC96F90, 16 bytes long.
Data: <ø Èo§ > F8 0E C8 6F A7 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001A76FC904C0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{292} normal block at 0x000001A76FC96D60, 16 bytes long.
Data: <Ð Èo§ > D0 0E C8 6F A7 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001A76FC96BD0, 16 bytes long.
Data: <¨ Èo§ > A8 0E C8 6F A7 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001A76FC97A80, 16 bytes long.
Data: < Èo§ > 80 0E C8 6F A7 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001A76FC97030, 16 bytes long.
Data: <X Èo§ > 58 0E C8 6F A7 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001A76FC96E50, 16 bytes long.
Data: <0 Èo§ > 30 0E C8 6F A7 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001A76FC96CC0, 16 bytes long.
Data: < Èo§ > 08 0E C8 6F A7 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001A76FC90D60, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{284} normal block at 0x000001A76FC978A0, 16 bytes long.
Data: <à Èo§ > E0 0D C8 6F A7 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001A76FC80DE0, 320 bytes long.
Data: < xÉo§ ` Éo§ > A0 78 C9 6F A7 01 00 00 60 0D C9 6F A7 01 00 00
{282} normal block at 0x000001A76FC974E0, 16 bytes long.
Data: <0}Éo§ > 30 7D C9 6F A7 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001A76FC96FE0, 16 bytes long.
Data: < }Éo§ > 08 7D C9 6F A7 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001A76FC90B20, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{279} normal block at 0x000001A76FC97490, 16 bytes long.
Data: <à|Éo§ > E0 7C C9 6F A7 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001A76FC90D00, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{277} normal block at 0x000001A76FC97A30, 16 bytes long.
Data: <(|Éo§ > 28 7C C9 6F A7 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001A76FC96B80, 16 bytes long.
Data: < |Éo§ > 00 7C C9 6F A7 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001A76FC96B30, 16 bytes long.
Data: <Ø{Éo§ > D8 7B C9 6F A7 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001A76FC96EA0, 16 bytes long.
Data: <°{Éo§ > B0 7B C9 6F A7 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001A76FC96F40, 16 bytes long.
Data: < {Éo§ > 88 7B C9 6F A7 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001A76FC96D10, 16 bytes long.
Data: <`{Éo§ > 60 7B C9 6F A7 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001A76FC97940, 16 bytes long.
Data: <p`Éo§ > 70 60 C9 6F A7 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001A76FC96070, 40 bytes long.
Data: <@yÉo§ º q§ > 40 79 C9 6F A7 01 00 00 10 BA 9D 71 A7 01 00 00
{268} normal block at 0x000001A76FC979E0, 16 bytes long.
Data: <@{Éo§ > 40 7B C9 6F A7 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001A76FC97670, 16 bytes long.
Data: < {Éo§ > 18 7B C9 6F A7 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001A76FC913C0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{265} normal block at 0x000001A76FC977B0, 16 bytes long.
Data: <ðzÉo§ > F0 7A C9 6F A7 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001A76FC97AF0, 992 bytes long.
Data: <°wÉo§ À Éo§ > B0 77 C9 6F A7 01 00 00 C0 13 C9 6F A7 01 00 00
{100} normal block at 0x000001A76FC90A60, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{99} normal block at 0x000001A76FC8EAE0, 16 bytes long.
Data: < àÇo§ > 80 E0 C7 6F A7 01 00 00 00 00 00 00 00 00 00 00
{98} normal block at 0x000001A76FC7E080, 40 bytes long.
Data: <àêÈo§ ` Éo§ > E0 EA C8 6F A7 01 00 00 60 0A C9 6F A7 01 00 00
{77} normal block at 0x000001A76FC8EE00, 16 bytes long.
Data: < êu’ö > 80 EA 75 92 F6 7F 00 00 00 00 00 00 00 00 00 00
{76} normal block at 0x000001A76FC8E720, 16 bytes long.
Data: <@éu’ö > 40 E9 75 92 F6 7F 00 00 00 00 00 00 00 00 00 00
{75} normal block at 0x000001A76FC8F120, 16 bytes long.
Data: <øWr’ö > F8 57 72 92 F6 7F 00 00 00 00 00 00 00 00 00 00
{74} normal block at 0x000001A76FC8F030, 16 bytes long.
Data: <ØWr’ö > D8 57 72 92 F6 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x000001A76FC8E1D0, 16 bytes long.
Data: <P r’ö > 50 04 72 92 F6 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x000001A76FC8E680, 16 bytes long.
Data: <0 r’ö > 30 04 72 92 F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000001A76FC8ECC0, 16 bytes long.
Data: <à r’ö > E0 02 72 92 F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001A76FC8E270, 16 bytes long.
Data: < r’ö > 10 04 72 92 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001A76FC8E4F0, 16 bytes long.
Data: <p r’ö > 70 04 72 92 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001A76FC8EEA0, 16 bytes long.
Data: < Àp’ö > 18 C0 70 92 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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