Task 38583248
| Name | HIF2A_A41_A30_r0_1-QUICO_ATM_GAFF2_LOMAP_HIF2A-4-5-RND5726_0 |
| Workunit | 31547411 |
| Created | 13 Dec 2025, 23:42:52 UTC |
| Sent | 13 Dec 2025, 23:42:55 UTC |
| Report deadline | 18 Dec 2025, 23:42:55 UTC |
| Received | 14 Dec 2025, 17:07:08 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 604846 |
| Run time | 4 hours 9 min 21 sec |
| CPU time | 4 hours 8 min 4 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 5,162.61 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 479.95 MB |
| Peak swap size | 9.43 GB |
| Peak disk usage | 3.71 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
01:07:28 (32220): wrapper (7.9.26016): starting
01:07:28 (32220): 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
01:07:29 (32220): Library/usr/bin/tar.exe exited; CPU time 0.015625
01:07:29 (32220): 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\13\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\13\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) : {3835107} normal block at 0x0000021B9E68F500, 8 bytes long.
Data: < > 00 00 B3 9E 1B 02 00 00
..\lib\diagnostics_win.cpp(417) : {3833956} normal block at 0x0000021BA022E990, 1080 bytes long.
Data: < r > FC 72 00 00 CD CD CD CD DC 03 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000021B9E67D550, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
03:02:24 (36360): wrapper (7.9.26016): starting
03:02:24 (36360): 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\13\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1454} normal block at 0x00000280D5C1FA20, 8 bytes long.
Data: < > 00 00 B8 D5 80 02 00 00
..\lib\diagnostics_win.cpp(417) : {303} normal block at 0x00000280D5C20810, 1080 bytes long.
Data: < N > C4 4E 00 00 CD CD CD CD C8 01 00 00 00 00 00 00
Object dump complete.
07:16:12 (40076): wrapper (7.9.26016): starting
07:16:12 (40076): 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\13\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1454} normal block at 0x000002186D601190, 8 bytes long.
Data: < Ym > 00 00 59 6D 18 02 00 00
..\lib\diagnostics_win.cpp(417) : {303} normal block at 0x000002186D601850, 1080 bytes long.
Data: <L > 4C 86 00 00 CD CD CD CD C8 01 00 00 00 00 00 00
Object dump complete.
09:14:38 (36360): wrapper (7.9.26016): starting
09:14:38 (36360): 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\13\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1454} normal block at 0x000001AF38B60B80, 8 bytes long.
Data: < 8 > 00 00 B1 38 AF 01 00 00
..\lib\diagnostics_win.cpp(417) : {303} normal block at 0x000001AF38B5B8B0, 1080 bytes long.
Data: <8C > 38 43 00 00 CD CD CD CD C8 01 00 00 00 00 00 00
Object dump complete.
11:01:48 (36308): wrapper (7.9.26016): starting
11:01:48 (36308): 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\13\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
11:06:25 (36308): C:/Windows/system32/cmd.exe exited; CPU time 252.937500
11:06:25 (36308): 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: 5716289 bytes.
Dumping objects ->
{1542} normal block at 0x0000020DC3C1BC10, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1531} normal block at 0x0000020DC3C1BA50, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1520} normal block at 0x0000020DC3C1B970, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1509} normal block at 0x0000020DC3C1BAC0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1498} normal block at 0x0000020DC3C1B890, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1467} normal block at 0x0000020DC3C0B300, 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) : {1454} normal block at 0x0000020DC3C1FAF0, 8 bytes long.
Data: < > 00 00 B9 C3 0D 02 00 00
{304} normal block at 0x0000020DC3C1FAA0, 8 bytes long.
Data: <@ > 40 08 C2 C3 0D 02 00 00
{295} normal block at 0x0000020DC3C0A1F0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{294} normal block at 0x0000020DC3C20220, 16 bytes long.
Data: <H > 48 07 C2 C3 0D 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000020DC3C1FB90, 16 bytes long.
Data: < > 20 07 C2 C3 0D 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x0000020DC3C197D0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{291} normal block at 0x0000020DC3C1F460, 16 bytes long.
Data: < > F8 06 C2 C3 0D 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000020DC3C203B0, 16 bytes long.
Data: < > D0 06 C2 C3 0D 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000020DC3C1FA50, 16 bytes long.
Data: < > A8 06 C2 C3 0D 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000020DC3C1F640, 16 bytes long.
Data: < > 80 06 C2 C3 0D 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000020DC3C1BD60, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{286} normal block at 0x0000020DC3C1FA00, 16 bytes long.
Data: <( > 28 A4 C0 C3 0D 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000020DC3C1A3D0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{284} normal block at 0x0000020DC3C20130, 16 bytes long.
Data: < > 00 A4 C0 C3 0D 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000020DC3C200E0, 16 bytes long.
Data: < > D8 A3 C0 C3 0D 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000020DC3C20040, 16 bytes long.
Data: < > B0 A3 C0 C3 0D 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000020DC3C1F690, 16 bytes long.
Data: < > 88 A3 C0 C3 0D 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000020DC3C1FFF0, 16 bytes long.
Data: <` > 60 A3 C0 C3 0D 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000020DC3C1FDC0, 16 bytes long.
Data: <8 > 38 A3 C0 C3 0D 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000020DC3C19F50, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{276} normal block at 0x0000020DC3C20360, 16 bytes long.
Data: < > 10 A3 C0 C3 0D 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000020DC3C0A310, 320 bytes long.
Data: <` P > 60 03 C2 C3 0D 02 00 00 50 9F C1 C3 0D 02 00 00
{274} normal block at 0x0000020DC3C1FD70, 16 bytes long.
Data: <` > 60 06 C2 C3 0D 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000020DC3C1FF00, 16 bytes long.
Data: <8 > 38 06 C2 C3 0D 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000020DC3C19D10, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{271} normal block at 0x0000020DC3C1FB40, 16 bytes long.
Data: < > 10 06 C2 C3 0D 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000020DC3C1A010, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{269} normal block at 0x0000020DC3C1F9B0, 16 bytes long.
Data: <X > 58 05 C2 C3 0D 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000020DC3C1F550, 16 bytes long.
Data: <0 > 30 05 C2 C3 0D 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000020DC3C1F960, 16 bytes long.
Data: < > 08 05 C2 C3 0D 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000020DC3C1FC30, 16 bytes long.
Data: < > E0 04 C2 C3 0D 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000020DC3C1F780, 16 bytes long.
Data: < > B8 04 C2 C3 0D 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000020DC3C20310, 16 bytes long.
Data: < > 90 04 C2 C3 0D 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000020DC3C1FE60, 16 bytes long.
Data: < > A0 BB C1 C3 0D 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000020DC3C1BBA0, 40 bytes long.
Data: <` > 60 FE C1 C3 0D 02 00 00 00 B3 C0 C3 0D 02 00 00
{260} normal block at 0x0000020DC3C1F8C0, 16 bytes long.
Data: <p > 70 04 C2 C3 0D 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x0000020DC3C1FFA0, 16 bytes long.
Data: <H > 48 04 C2 C3 0D 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x0000020DC3C19AD0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{257} normal block at 0x0000020DC3C1FF50, 16 bytes long.
Data: < > 20 04 C2 C3 0D 02 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x0000020DC3C20420, 992 bytes long.
Data: <P > 50 FF C1 C3 0D 02 00 00 D0 9A C1 C3 0D 02 00 00
{92} normal block at 0x0000020DC3C1A5B0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{91} normal block at 0x0000020DC3C0C9D0, 16 bytes long.
Data: < > D0 BD C1 C3 0D 02 00 00 00 00 00 00 00 00 00 00
{90} normal block at 0x0000020DC3C1BDD0, 40 bytes long.
Data: < > D0 C9 C0 C3 0D 02 00 00 B0 A5 C1 C3 0D 02 00 00
{69} normal block at 0x0000020DC3C0CD40, 16 bytes long.
Data: < > 80 EA 0F 08 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000020DC3C0C980, 16 bytes long.
Data: <@ > 40 E9 0F 08 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000020DC3C0C930, 16 bytes long.
Data: < W > F8 57 0C 08 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000020DC3C0C430, 16 bytes long.
Data: < W > D8 57 0C 08 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000020DC3C0C4D0, 16 bytes long.
Data: <P > 50 04 0C 08 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000020DC3C0CB10, 16 bytes long.
Data: <0 > 30 04 0C 08 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000020DC3C0C8E0, 16 bytes long.
Data: < > E0 02 0C 08 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000020DC3C0C3E0, 16 bytes long.
Data: < > 10 04 0C 08 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x0000020DC3C0C2F0, 16 bytes long.
Data: <p > 70 04 0C 08 F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x0000020DC3C0C6B0, 16 bytes long.
Data: < > 18 C0 0A 08 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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