Task 38581575
| Name | HIF2A_A41_A30_r0_3-QUICO_ATM_GAFF2_LOMAP_HIF2A-0-5-RND0965_0 |
| Workunit | 31546094 |
| Created | 12 Dec 2025, 10:52:49 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 | 3 hours 4 min 21 sec |
| CPU time | 3 hours 4 min 21 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 | 471.94 MB |
| Peak swap size | 8.02 GB |
| Peak disk usage | 2.94 GB |
Stderr output
<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
13:47:52 (22960): wrapper (7.9.26016): starting
13:47:52 (22960): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A41_A30_0.pdb
QB_A41_A30_0.xml
QB_A41_A30_equil.pdb
QB_A41_A30.inpcrd
QB_A41_A30_input.yaml
QB_A41_A30_mdlambda.pdb
QB_A41_A30_min.pdb
QB_A41_A30_npt.pdb
QB_A41_A30.pdb
QB_A41_A30.prmtop
QB_A41_A30_sys.xml
QB_A41_A30_therm.pdb
run.bat
run.sh
13:47:54 (22960): Library/usr/bin/tar.exe exited; CPU time 0.000000
13:47:54 (22960): 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 0x000002538FB2C370, 8 bytes long.
Data: < S > 00 00 F7 8F 53 02 00 00
..\lib\diagnostics_win.cpp(417) : {3833958} normal block at 0x0000025392724C80, 1080 bytes long.
Data: < m > B0 6D 00 00 CD CD CD CD 1C 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000002538FB22DD0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
16:04:05 (36860): wrapper (7.9.26016): starting
16:04:05 (36860): 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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1462} normal block at 0x00000247C5C47320, 8 bytes long.
Data: < G > 00 00 08 C6 47 02 00 00
..\lib\diagnostics_win.cpp(417) : {304} normal block at 0x00000247C5C466D0, 1080 bytes long.
Data: <T > 54 95 00 00 CD CD CD CD D8 00 00 00 00 00 00 00
Object dump complete.
16:14:07 (19008): wrapper (7.9.26016): starting
16:14:07 (19008): 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
17:28:53 (19008): C:/Windows/system32/cmd.exe exited; CPU time 4388.562500
17:28:53 (19008): 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: 101619329 bytes.
Dumping objects ->
{1550} normal block at 0x0000021429838710, 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 0x0000021429833960, 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 0x0000021429833EA0, 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 0x0000021429833FC0, 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 0x0000021429833840, 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 0x00000214298381D0, 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 0x00000214298376E0, 8 bytes long.
Data: < ) > 00 00 E5 29 14 02 00 00
{305} normal block at 0x0000021429837AA0, 8 bytes long.
Data: < f ) > D0 66 83 29 14 02 00 00
{296} normal block at 0x00000214298249F0, 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 0x0000021429837230, 16 bytes long.
Data: < ) > 18 80 83 29 14 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x0000021429837A00, 16 bytes long.
Data: < ) > F0 7F 83 29 14 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000021429833F00, 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 0x00000214298379B0, 16 bytes long.
Data: < ) > C8 7F 83 29 14 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000021429837B90, 16 bytes long.
Data: < ) > A0 7F 83 29 14 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x00000214298378C0, 16 bytes long.
Data: <x ) > 78 7F 83 29 14 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x00000214298371E0, 16 bytes long.
Data: <P ) > 50 7F 83 29 14 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000021429838160, 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 0x0000021429837820, 16 bytes long.
Data: < ) > B8 FE 81 29 14 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000021429833180, 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 0x00000214298377D0, 16 bytes long.
Data: < ) > 90 FE 81 29 14 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x00000214298375A0, 16 bytes long.
Data: <h ) > 68 FE 81 29 14 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000021429837780, 16 bytes long.
Data: <@ ) > 40 FE 81 29 14 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000021429837140, 16 bytes long.
Data: < ) > 18 FE 81 29 14 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000021429837280, 16 bytes long.
Data: < ) > F0 FD 81 29 14 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000021429836E70, 16 bytes long.
Data: < ) > C8 FD 81 29 14 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x00000214298333C0, 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 0x0000021429837370, 16 bytes long.
Data: < ) > A0 FD 81 29 14 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000002142981FDA0, 320 bytes long.
Data: <ps ) 3 ) > 70 73 83 29 14 02 00 00 C0 33 83 29 14 02 00 00
{275} normal block at 0x0000021429837BE0, 16 bytes long.
Data: <0 ) > 30 7F 83 29 14 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000021429837960, 16 bytes long.
Data: < ) > 08 7F 83 29 14 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000021429833D80, 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 0x0000021429837460, 16 bytes long.
Data: < ~ ) > E0 7E 83 29 14 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000021429833240, 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 0x0000021429837730, 16 bytes long.
Data: <(~ ) > 28 7E 83 29 14 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x00000214298370A0, 16 bytes long.
Data: < ~ ) > 00 7E 83 29 14 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000021429837550, 16 bytes long.
Data: < } ) > D8 7D 83 29 14 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000021429837050, 16 bytes long.
Data: < } ) > B0 7D 83 29 14 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x00000214298370F0, 16 bytes long.
Data: < } ) > 88 7D 83 29 14 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000021429837A50, 16 bytes long.
Data: <`} ) > 60 7D 83 29 14 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000021429836FB0, 16 bytes long.
Data: <P ) > 50 8E 81 29 14 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000021429818E50, 40 bytes long.
Data: < o ) ) > B0 6F 83 29 14 02 00 00 D0 81 83 29 14 02 00 00
{261} normal block at 0x0000021429837000, 16 bytes long.
Data: <@} ) > 40 7D 83 29 14 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x0000021429836E20, 16 bytes long.
Data: < } ) > 18 7D 83 29 14 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x0000021429833780, 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 0x0000021429837870, 16 bytes long.
Data: < | ) > F0 7C 83 29 14 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x0000021429837CF0, 992 bytes long.
Data: <px ) 7 ) > 70 78 83 29 14 02 00 00 80 37 83 29 14 02 00 00
{93} normal block at 0x00000214298334E0, 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 0x000002142982CB90, 16 bytes long.
Data: <` ) > 60 FF 81 29 14 02 00 00 00 00 00 00 00 00 00 00
{91} normal block at 0x000002142981FF60, 40 bytes long.
Data: < ) 4 ) > 90 CB 82 29 14 02 00 00 E0 34 83 29 14 02 00 00
{70} normal block at 0x000002142982CB40, 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 0x000002142982C5A0, 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 0x000002142982C550, 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 0x000002142982C410, 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 0x000002142982C3C0, 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 0x000002142982CD20, 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 0x000002142982C4B0, 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 0x000002142982C370, 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 0x000002142982CE10, 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 0x000002142982C460, 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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