Task 38581460
| Name | HIF2A_A27_A22_r0_2-QUICO_ATM_GAFF2_LOMAP_HIF2A-0-5-RND6767_0 |
| Workunit | 31545982 |
| Created | 12 Dec 2025, 10:49:00 UTC |
| Sent | 12 Dec 2025, 10:49:14 UTC |
| Report deadline | 17 Dec 2025, 10:49:14 UTC |
| Received | 14 Dec 2025, 5:21:29 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 646849 |
| Run time | 2 hours 17 min 19 sec |
| CPU time | 2 hours 17 min 19 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 31,246.27 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 501.36 MB |
| Peak swap size | 8.08 GB |
| Peak disk usage | 2.93 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
11:05:41 (22612): wrapper (7.9.26016): starting
11:05:41 (22612): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A22_0.pdb
QB_A27_A22_0.xml
QB_A27_A22_equil.pdb
QB_A27_A22.inpcrd
QB_A27_A22_input.yaml
QB_A27_A22_mdlambda.pdb
QB_A27_A22_min.pdb
QB_A27_A22_npt.pdb
QB_A27_A22.pdb
QB_A27_A22.prmtop
QB_A27_A22_sys.xml
QB_A27_A22_therm.pdb
run.bat
run.sh
11:05:42 (22612): Library/usr/bin/tar.exe exited; CPU time 0.015625
11:05:42 (22612): 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\16\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\16\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.
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
13:21:06 (22612): C:/Windows/system32/cmd.exe exited; CPU time 8239.171875
13:21:06 (22612): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 bytes in 8 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: 168686945 bytes.
Dumping objects ->
{3835647} normal block at 0x000001A8BB2A0D10, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835636} normal block at 0x000001A8BB2A1020, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835625} normal block at 0x000001A8BB2A1330, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835614} normal block at 0x000001A8BB2A1640, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835603} normal block at 0x000001A8BB2A0B50, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835572} normal block at 0x000001A8BB34EE10, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835561} normal block at 0x000001A8BB3B1660, 102 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
..\api\boinc_api.cpp(309) : {3835558} normal block at 0x000001A8B937B8A0, 8 bytes long.
Data: < - > 00 00 2D B9 A8 01 00 00
{3834797} normal block at 0x000001A8BB3B0950, 102 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3834065} normal block at 0x000001A8B937BF30, 8 bytes long.
Data: < > > A0 98 3E BB A8 01 00 00
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x000001A8B9385490, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{299} normal block at 0x000001A8B936DA90, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{298} normal block at 0x000001A8B9386CA0, 16 bytes long.
Data: <x|8 > 78 7C 38 B9 A8 01 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x000001A8B9386C50, 16 bytes long.
Data: <P|8 > 50 7C 38 B9 A8 01 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000001A8B9381E30, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{295} normal block at 0x000001A8B9386ED0, 16 bytes long.
Data: <(|8 > 28 7C 38 B9 A8 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001A8B9386C00, 16 bytes long.
Data: < |8 > 00 7C 38 B9 A8 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001A8B9386980, 16 bytes long.
Data: < {8 > D8 7B 38 B9 A8 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001A8B9387240, 16 bytes long.
Data: < {8 > B0 7B 38 B9 A8 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001A8B9380450, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{290} normal block at 0x000001A8B9386A70, 16 bytes long.
Data: <8 8 > 38 1B 38 B9 A8 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001A8B9381D10, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{288} normal block at 0x000001A8B9386E30, 16 bytes long.
Data: < 8 > 10 1B 38 B9 A8 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001A8B93867A0, 16 bytes long.
Data: < 8 > E8 1A 38 B9 A8 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001A8B9386BB0, 16 bytes long.
Data: < 8 > C0 1A 38 B9 A8 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001A8B9386840, 16 bytes long.
Data: < 8 > 98 1A 38 B9 A8 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001A8B9386CF0, 16 bytes long.
Data: <p 8 > 70 1A 38 B9 A8 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001A8B9386660, 16 bytes long.
Data: <H 8 > 48 1A 38 B9 A8 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001A8B9381EF0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{280} normal block at 0x000001A8B9386610, 16 bytes long.
Data: < 8 > 20 1A 38 B9 A8 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001A8B9381A20, 320 bytes long.
Data: < f8 8 > 10 66 38 B9 A8 01 00 00 F0 1E 38 B9 A8 01 00 00
{278} normal block at 0x000001A8B9386430, 16 bytes long.
Data: < {8 > 90 7B 38 B9 A8 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001A8B9387060, 16 bytes long.
Data: <h{8 > 68 7B 38 B9 A8 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001A8B9382250, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{275} normal block at 0x000001A8B9386DE0, 16 bytes long.
Data: <@{8 > 40 7B 38 B9 A8 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001A8B9382610, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{273} normal block at 0x000001A8B9386A20, 16 bytes long.
Data: < z8 > 88 7A 38 B9 A8 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001A8B9386750, 16 bytes long.
Data: <`z8 > 60 7A 38 B9 A8 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001A8B93865C0, 16 bytes long.
Data: <8z8 > 38 7A 38 B9 A8 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001A8B9386B60, 16 bytes long.
Data: < z8 > 10 7A 38 B9 A8 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001A8B93871A0, 16 bytes long.
Data: < y8 > E8 79 38 B9 A8 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001A8B9386520, 16 bytes long.
Data: < y8 > C0 79 38 B9 A8 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001A8B9386570, 16 bytes long.
Data: < 8 > C0 04 38 B9 A8 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001A8B93804C0, 40 bytes long.
Data: <pe8 4 > 70 65 38 B9 A8 01 00 00 10 EE 34 BB A8 01 00 00
{264} normal block at 0x000001A8B9387330, 16 bytes long.
Data: < y8 > A0 79 38 B9 A8 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001A8B93866B0, 16 bytes long.
Data: <xy8 > 78 79 38 B9 A8 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001A8B9382BB0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{261} normal block at 0x000001A8B93863E0, 16 bytes long.
Data: <Py8 > 50 79 38 B9 A8 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001A8B9387950, 992 bytes long.
Data: < c8 +8 > E0 63 38 B9 A8 01 00 00 B0 2B 38 B9 A8 01 00 00
{96} normal block at 0x000001A8B9382910, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{95} normal block at 0x000001A8B937C020, 16 bytes long.
Data: < 8 > E0 03 38 B9 A8 01 00 00 00 00 00 00 00 00 00 00
{94} normal block at 0x000001A8B93803E0, 40 bytes long.
Data: < 7 )8 > 20 C0 37 B9 A8 01 00 00 10 29 38 B9 A8 01 00 00
{71} normal block at 0x000001A8B937B530, 16 bytes long.
Data: < > 80 EA AB FE F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001A8B937B850, 16 bytes long.
Data: <@ > 40 E9 AB FE F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001A8B937C160, 16 bytes long.
Data: < W > F8 57 A8 FE F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001A8B937BF80, 16 bytes long.
Data: < W > D8 57 A8 FE F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001A8B937C2A0, 16 bytes long.
Data: <P > 50 04 A8 FE F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001A8B937B620, 16 bytes long.
Data: <0 > 30 04 A8 FE F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001A8B937BB20, 16 bytes long.
Data: < > E0 02 A8 FE F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001A8B937B4E0, 16 bytes long.
Data: < > 10 04 A8 FE F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001A8B937B5D0, 16 bytes long.
Data: <p > 70 04 A8 FE F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001A8B937BEE0, 16 bytes long.
Data: < > 18 C0 A6 FE F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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