Task 38581292
| Name | HIF2A_A01_A39_r0_3-QUICO_ATM_GAFF2_LOMAP_HIF2A-0-5-RND6705_0 |
| Workunit | 31545818 |
| Created | 12 Dec 2025, 10:43:33 UTC |
| Sent | 12 Dec 2025, 10:44:05 UTC |
| Report deadline | 17 Dec 2025, 10:44:05 UTC |
| Received | 13 Dec 2025, 5:16:08 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 626819 |
| Run time | 2 hours 15 min 56 sec |
| CPU time | 2 hours 7 min 30 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 44,360.08 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 457.89 MB |
| Peak swap size | 6.58 GB |
| Peak disk usage | 3.06 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
08:04:16 (40868): wrapper (7.9.26016): starting
08:04:16 (40868): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A01_A39_0.pdb
QB_A01_A39_0.xml
QB_A01_A39_equil.pdb
QB_A01_A39.inpcrd
QB_A01_A39_input.yaml
QB_A01_A39_mdlambda.pdb
QB_A01_A39_min.pdb
QB_A01_A39_npt.pdb
QB_A01_A39.pdb
QB_A01_A39.prmtop
QB_A01_A39_sys.xml
QB_A01_A39_therm.pdb
run.bat
run.sh
08:04:17 (40868): Library/usr/bin/tar.exe exited; CPU time 0.000000
08:04:17 (40868): 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 'F:\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 'F:\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) : {3835331} normal block at 0x0000012FF614C930, 8 bytes long.
Data: < / > 00 00 12 F6 2F 01 00 00
..\lib\diagnostics_win.cpp(417) : {3834126} normal block at 0x0000012FF7F3EB60, 1080 bytes long.
Data: < > D4 9F 00 00 CD CD CD CD D8 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {329} normal block at 0x0000012FF6141E40, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
23:38:53 (18440): wrapper (7.9.26016): starting
23:38:53 (18440): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file F:\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
00:15:05 (18440): C:/Windows/system32/cmd.exe exited; CPU time 2042.718750
00:15:05 (18440): 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: 50375932 bytes.
Dumping objects ->
{1615} normal block at 0x000001BEBA051190, 48 bytes long.
Data: <PATH=F:\ProgramD> 50 41 54 48 3D 46 3A 5C 50 72 6F 67 72 61 6D 44
{1604} normal block at 0x000001BEBA0513C0, 48 bytes long.
Data: <HOME=F:\ProgramD> 48 4F 4D 45 3D 46 3A 5C 50 72 6F 67 72 61 6D 44
{1593} normal block at 0x000001BEBA0515F0, 48 bytes long.
Data: <TMP=F:\ProgramDa> 54 4D 50 3D 46 3A 5C 50 72 6F 67 72 61 6D 44 61
{1582} normal block at 0x000001BEBA0514A0, 48 bytes long.
Data: <TEMP=F:\ProgramD> 54 45 4D 50 3D 46 3A 5C 50 72 6F 67 72 61 6D 44
{1571} normal block at 0x000001BEBA0512E0, 48 bytes long.
Data: <TMPDIR=F:\Progra> 54 4D 50 44 49 52 3D 46 3A 5C 50 72 6F 67 72 61
{1540} normal block at 0x000001BEBA040590, 64 bytes long.
Data: <PATH=F:\ProgramD> 50 41 54 48 3D 46 3A 5C 50 72 6F 67 72 61 6D 44
..\api\boinc_api.cpp(309) : {1527} normal block at 0x000001BEBA0574B0, 8 bytes long.
Data: < > 00 00 99 BB BE 01 00 00
{323} normal block at 0x000001BEBA056F60, 8 bytes long.
Data: < > 10 81 05 BA BE 01 00 00
{314} normal block at 0x000001BEBA043830, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{313} normal block at 0x000001BEBA057640, 16 bytes long.
Data: < > 18 80 05 BA BE 01 00 00 00 00 00 00 00 00 00 00
{312} normal block at 0x000001BEBA057230, 16 bytes long.
Data: < > F0 7F 05 BA BE 01 00 00 00 00 00 00 00 00 00 00
{311} normal block at 0x000001BEBA0556A0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{310} normal block at 0x000001BEBA056E70, 16 bytes long.
Data: < > C8 7F 05 BA BE 01 00 00 00 00 00 00 00 00 00 00
{309} normal block at 0x000001BEBA057BE0, 16 bytes long.
Data: < > A0 7F 05 BA BE 01 00 00 00 00 00 00 00 00 00 00
{308} normal block at 0x000001BEBA057190, 16 bytes long.
Data: <x > 78 7F 05 BA BE 01 00 00 00 00 00 00 00 00 00 00
{307} normal block at 0x000001BEBA057140, 16 bytes long.
Data: <P > 50 7F 05 BA BE 01 00 00 00 00 00 00 00 00 00 00
{306} normal block at 0x000001BEBA051040, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{305} normal block at 0x000001BEBA0570F0, 16 bytes long.
Data: < > 88 1A 04 BA BE 01 00 00 00 00 00 00 00 00 00 00
{304} normal block at 0x000001BEBA055340, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{303} normal block at 0x000001BEBA057B90, 16 bytes long.
Data: <` > 60 1A 04 BA BE 01 00 00 00 00 00 00 00 00 00 00
{301} normal block at 0x000001BEBA056E20, 16 bytes long.
Data: <8 > 38 1A 04 BA BE 01 00 00 00 00 00 00 00 00 00 00
{300} normal block at 0x000001BEBA057050, 16 bytes long.
Data: < > 10 1A 04 BA BE 01 00 00 00 00 00 00 00 00 00 00
{299} normal block at 0x000001BEBA057B40, 16 bytes long.
Data: < > E8 19 04 BA BE 01 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x000001BEBA0570A0, 16 bytes long.
Data: < > C0 19 04 BA BE 01 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x000001BEBA056DD0, 16 bytes long.
Data: < > 98 19 04 BA BE 01 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000001BEBA0559A0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{295} normal block at 0x000001BEBA057000, 16 bytes long.
Data: <p > 70 19 04 BA BE 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001BEBA041970, 320 bytes long.
Data: < p Y > 00 70 05 BA BE 01 00 00 A0 59 05 BA BE 01 00 00
{293} normal block at 0x000001BEBA0573C0, 16 bytes long.
Data: <0 > 30 7F 05 BA BE 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001BEBA056FB0, 16 bytes long.
Data: < > 08 7F 05 BA BE 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001BEBA054F20, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{290} normal block at 0x000001BEBA057320, 16 bytes long.
Data: < ~ > E0 7E 05 BA BE 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001BEBA055880, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{288} normal block at 0x000001BEBA056F10, 16 bytes long.
Data: <(~ > 28 7E 05 BA BE 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001BEBA057280, 16 bytes long.
Data: < ~ > 00 7E 05 BA BE 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001BEBA056D30, 16 bytes long.
Data: < } > D8 7D 05 BA BE 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001BEBA0579B0, 16 bytes long.
Data: < } > B0 7D 05 BA BE 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001BEBA057960, 16 bytes long.
Data: < } > 88 7D 05 BA BE 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001BEBA057AF0, 16 bytes long.
Data: <`} > 60 7D 05 BA BE 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001BEBA057AA0, 16 bytes long.
Data: < > 80 15 05 BA BE 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001BEBA051580, 40 bytes long.
Data: < z > A0 7A 05 BA BE 01 00 00 90 05 04 BA BE 01 00 00
{279} normal block at 0x000001BEBA057410, 16 bytes long.
Data: <@} > 40 7D 05 BA BE 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001BEBA057A00, 16 bytes long.
Data: < } > 18 7D 05 BA BE 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001BEBA054CE0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{276} normal block at 0x000001BEBA0575A0, 16 bytes long.
Data: < | > F0 7C 05 BA BE 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001BEBA057CF0, 992 bytes long.
Data: < u L > A0 75 05 BA BE 01 00 00 E0 4C 05 BA BE 01 00 00
{111} normal block at 0x000001BEBA055B20, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{110} normal block at 0x000001BEBA04C680, 16 bytes long.
Data: <p > 70 12 05 BA BE 01 00 00 00 00 00 00 00 00 00 00
{109} normal block at 0x000001BEBA051270, 40 bytes long.
Data: < [ > 80 C6 04 BA BE 01 00 00 20 5B 05 BA BE 01 00 00
{86} normal block at 0x000001BEBA04CF40, 16 bytes long.
Data: < x > 80 EA 98 78 F6 7F 00 00 00 00 00 00 00 00 00 00
{85} normal block at 0x000001BEBA04C400, 16 bytes long.
Data: <@ x > 40 E9 98 78 F6 7F 00 00 00 00 00 00 00 00 00 00
{84} normal block at 0x000001BEBA04C630, 16 bytes long.
Data: < W x > F8 57 95 78 F6 7F 00 00 00 00 00 00 00 00 00 00
{83} normal block at 0x000001BEBA04C810, 16 bytes long.
Data: < W x > D8 57 95 78 F6 7F 00 00 00 00 00 00 00 00 00 00
{82} normal block at 0x000001BEBA04CD60, 16 bytes long.
Data: <P x > 50 04 95 78 F6 7F 00 00 00 00 00 00 00 00 00 00
{81} normal block at 0x000001BEBA04CCC0, 16 bytes long.
Data: <0 x > 30 04 95 78 F6 7F 00 00 00 00 00 00 00 00 00 00
{80} normal block at 0x000001BEBA04CFE0, 16 bytes long.
Data: < x > E0 02 95 78 F6 7F 00 00 00 00 00 00 00 00 00 00
{79} normal block at 0x000001BEBA04CBD0, 16 bytes long.
Data: < x > 10 04 95 78 F6 7F 00 00 00 00 00 00 00 00 00 00
{78} normal block at 0x000001BEBA04CEF0, 16 bytes long.
Data: <p x > 70 04 95 78 F6 7F 00 00 00 00 00 00 00 00 00 00
{77} normal block at 0x000001BEBA04C220, 16 bytes long.
Data: < x > 18 C0 93 78 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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