Task 38581532
| Name | HIF2A_A39_A28_r0_1-QUICO_ATM_GAFF2_LOMAP_HIF2A-0-5-RND3556_0 |
| Workunit | 31546052 |
| Created | 12 Dec 2025, 10:51:22 UTC |
| Sent | 12 Dec 2025, 10:55:42 UTC |
| Report deadline | 17 Dec 2025, 10:55:42 UTC |
| Received | 13 Dec 2025, 7:59:15 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 642296 |
| Run time | 2 hours 59 min 7 sec |
| CPU time | 2 hours 59 min 7 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 16,204.67 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 460.75 MB |
| Peak swap size | 8.01 GB |
| Peak disk usage | 3.35 GB |
Stderr output
<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
17:30:49 (39920): wrapper (7.9.26016): starting
17:30:49 (39920): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A39_A28_0.pdb
QB_A39_A28_0.xml
QB_A39_A28_equil.pdb
QB_A39_A28.inpcrd
QB_A39_A28_input.yaml
QB_A39_A28_mdlambda.pdb
QB_A39_A28_min.pdb
QB_A39_A28_npt.pdb
QB_A39_A28.pdb
QB_A39_A28.prmtop
QB_A39_A28_sys.xml
QB_A39_A28_therm.pdb
run.bat
run.sh
17:30:51 (39920): Library/usr/bin/tar.exe exited; CPU time 0.015625
17:30:51 (39920): 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:\BOINC\slots\10\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:\BOINC\slots\10\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) : {3835116} normal block at 0x000001E0E119C460, 8 bytes long.
Data: < h > 00 00 68 E1 E0 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833958} normal block at 0x000001E0E3D84C80, 1080 bytes long.
Data: < > D4 9D 00 00 CD CD CD CD A8 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001E0E1192C90, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
20:03:16 (51512): wrapper (7.9.26016): starting
20:03:16 (51512): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file F:\BOINC\slots\10\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
21:54:32 (51512): C:/Windows/system32/cmd.exe exited; CPU time 6513.484375
21:54:32 (51512): called boinc_finish(0)
0 bytes in 0 Free Blocks.
176 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: 152562521 bytes.
Dumping objects ->
{1550} normal block at 0x000001B902F58240, 48 bytes long.
Data: <PATH=F:\BOINC\sl> 50 41 54 48 3D 46 3A 5C 42 4F 49 4E 43 5C 73 6C
{1539} normal block at 0x000001B902F53960, 32 bytes long.
Data: <HOME=F:\BOINC\sl> 48 4F 4D 45 3D 46 3A 5C 42 4F 49 4E 43 5C 73 6C
{1528} normal block at 0x000001B902F53DE0, 32 bytes long.
Data: <TMP=F:\BOINC\slo> 54 4D 50 3D 46 3A 5C 42 4F 49 4E 43 5C 73 6C 6F
{1517} normal block at 0x000001B902F53CC0, 32 bytes long.
Data: <TEMP=F:\BOINC\sl> 54 45 4D 50 3D 46 3A 5C 42 4F 49 4E 43 5C 73 6C
{1506} normal block at 0x000001B902F535A0, 32 bytes long.
Data: <TMPDIR=F:\BOINC\> 54 4D 50 44 49 52 3D 46 3A 5C 42 4F 49 4E 43 5C
{1475} normal block at 0x000001B902F581D0, 48 bytes long.
Data: <PATH=F:\BOINC\sl> 50 41 54 48 3D 46 3A 5C 42 4F 49 4E 43 5C 73 6C
..\api\boinc_api.cpp(309) : {1462} normal block at 0x000001B902F57B40, 8 bytes long.
Data: < ) > 00 00 29 03 B9 01 00 00
{305} normal block at 0x000001B902F573C0, 8 bytes long.
Data: < f > D0 66 F5 02 B9 01 00 00
{296} normal block at 0x000001B902F44450, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{295} normal block at 0x000001B902F56EC0, 16 bytes long.
Data: < > 18 80 F5 02 B9 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001B902F57C80, 16 bytes long.
Data: < > F0 7F F5 02 B9 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001B902F537E0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{292} normal block at 0x000001B902F57820, 16 bytes long.
Data: < > C8 7F F5 02 B9 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001B902F56D30, 16 bytes long.
Data: < > A0 7F F5 02 B9 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001B902F577D0, 16 bytes long.
Data: <x > 78 7F F5 02 B9 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001B902F56E70, 16 bytes long.
Data: <P > 50 7F F5 02 B9 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001B902F58400, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{287} normal block at 0x000001B902F57780, 16 bytes long.
Data: < > B8 FE F3 02 B9 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001B902F539C0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{285} normal block at 0x000001B902F57C30, 16 bytes long.
Data: < > 90 FE F3 02 B9 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001B902F57370, 16 bytes long.
Data: <h > 68 FE F3 02 B9 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001B902F57730, 16 bytes long.
Data: <@ > 40 FE F3 02 B9 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001B902F576E0, 16 bytes long.
Data: < > 18 FE F3 02 B9 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001B902F56E20, 16 bytes long.
Data: < > F0 FD F3 02 B9 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001B902F575A0, 16 bytes long.
Data: < > C8 FD F3 02 B9 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001B902F53C00, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{277} normal block at 0x000001B902F578C0, 16 bytes long.
Data: < > A0 FD F3 02 B9 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001B902F3FDA0, 320 bytes long.
Data: < x < > C0 78 F5 02 B9 01 00 00 00 3C F5 02 B9 01 00 00
{275} normal block at 0x000001B902F57BE0, 16 bytes long.
Data: <0 > 30 7F F5 02 B9 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001B902F57B90, 16 bytes long.
Data: < > 08 7F F5 02 B9 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001B902F53C60, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{272} normal block at 0x000001B902F575F0, 16 bytes long.
Data: < ~ > E0 7E F5 02 B9 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001B902F53720, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{270} normal block at 0x000001B902F57690, 16 bytes long.
Data: <(~ > 28 7E F5 02 B9 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001B902F57460, 16 bytes long.
Data: < ~ > 00 7E F5 02 B9 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001B902F57870, 16 bytes long.
Data: < } > D8 7D F5 02 B9 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001B902F57320, 16 bytes long.
Data: < } > B0 7D F5 02 B9 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001B902F57280, 16 bytes long.
Data: < } > 88 7D F5 02 B9 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001B902F57410, 16 bytes long.
Data: <`} > 60 7D F5 02 B9 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001B902F57230, 16 bytes long.
Data: <P > 50 8E F3 02 B9 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001B902F38E50, 40 bytes long.
Data: <0r > 30 72 F5 02 B9 01 00 00 D0 81 F5 02 B9 01 00 00
{261} normal block at 0x000001B902F57640, 16 bytes long.
Data: <@} > 40 7D F5 02 B9 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001B902F57550, 16 bytes long.
Data: < } > 18 7D F5 02 B9 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001B902F533C0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{258} normal block at 0x000001B902F57AF0, 16 bytes long.
Data: < | > F0 7C F5 02 B9 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001B902F57CF0, 992 bytes long.
Data: < z 3 > F0 7A F5 02 B9 01 00 00 C0 33 F5 02 B9 01 00 00
{93} normal block at 0x000001B902F531E0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{92} normal block at 0x000001B902F4C410, 16 bytes long.
Data: <` > 60 FF F3 02 B9 01 00 00 00 00 00 00 00 00 00 00
{91} normal block at 0x000001B902F3FF60, 40 bytes long.
Data: < 1 > 10 C4 F4 02 B9 01 00 00 E0 31 F5 02 B9 01 00 00
{70} normal block at 0x000001B902F4CBE0, 16 bytes long.
Data: < u > 80 EA D5 75 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001B902F4D040, 16 bytes long.
Data: <@ u > 40 E9 D5 75 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001B902F4CFF0, 16 bytes long.
Data: < W u > F8 57 D2 75 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001B902F4C280, 16 bytes long.
Data: < W u > D8 57 D2 75 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001B902F4C320, 16 bytes long.
Data: <P u > 50 04 D2 75 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001B902F4D0E0, 16 bytes long.
Data: <0 u > 30 04 D2 75 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001B902F4CB90, 16 bytes long.
Data: < u > E0 02 D2 75 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001B902F4CE60, 16 bytes long.
Data: < u > 10 04 D2 75 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001B902F4C550, 16 bytes long.
Data: <p u > 70 04 D2 75 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001B902F4C460, 16 bytes long.
Data: < u > 18 C0 D0 75 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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