Task 38584927
| Name | HIF2A_A08_A39_r0_4-QUICO_ATM_GAFF2_LOMAP_HIF2A-2-5-RND2386_0 |
| Workunit | 31548406 |
| Created | 18 Dec 2025, 7:58:12 UTC |
| Sent | 18 Dec 2025, 7:58:14 UTC |
| Report deadline | 23 Dec 2025, 7:58:14 UTC |
| Received | 18 Dec 2025, 11:12:45 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 643002 |
| Run time | 2 hours 58 min 54 sec |
| CPU time | 2 hours 58 min 54 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 19,179.44 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 473.11 MB |
| Peak swap size | 12.55 GB |
| Peak disk usage | 2.96 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
08:59:26 (44928): wrapper (7.9.26016): starting
08:59:26 (44928): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A08_A39_0.pdb
QB_A08_A39_0.xml
QB_A08_A39_equil.pdb
QB_A08_A39.inpcrd
QB_A08_A39_input.yaml
QB_A08_A39_mdlambda.pdb
QB_A08_A39_min.pdb
QB_A08_A39_npt.pdb
QB_A08_A39.pdb
QB_A08_A39.prmtop
QB_A08_A39_sys.xml
QB_A08_A39_therm.pdb
run.bat
run.sh
08:59:27 (44928): Library/usr/bin/tar.exe exited; CPU time 0.000000
08:59:27 (44928): 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\1\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\1\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) : {3835333} normal block at 0x00000278F252CF00, 8 bytes long.
Data: < x > 00 00 A6 F2 78 02 00 00
..\lib\diagnostics_win.cpp(417) : {3833950} normal block at 0x00000278F251D500, 1080 bytes long.
Data: <XU > 58 55 00 00 CD CD CD CD 08 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x00000278F2521630, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
11:48:54 (43076): wrapper (7.9.26016): starting
11:48:54 (43076): 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\1\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
12:12:20 (43076): C:/Windows/system32/cmd.exe exited; CPU time 1169.375000
12:12:20 (43076): 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: 30036472 bytes.
Dumping objects ->
{1771} normal block at 0x000001EEB1F24640, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1760} normal block at 0x000001EEB1F24720, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1749} normal block at 0x000001EEB1F249C0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1738} normal block at 0x000001EEB1F246B0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1727} normal block at 0x000001EEB1F243A0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1696} normal block at 0x000001EEB1F10530, 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) : {1683} normal block at 0x000001EEB1F25300, 8 bytes long.
Data: < > 00 00 EB B1 EE 01 00 00
{301} normal block at 0x000001EEB1F25E90, 8 bytes long.
Data: < c > 20 63 F2 B1 EE 01 00 00
{292} normal block at 0x000001EEB1F11EA0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{291} normal block at 0x000001EEB1F25120, 16 bytes long.
Data: <(b > 28 62 F2 B1 EE 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001EEB1F25440, 16 bytes long.
Data: < b > 00 62 F2 B1 EE 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001EEB1F20530, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{288} normal block at 0x000001EEB1F25080, 16 bytes long.
Data: < a > D8 61 F2 B1 EE 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001EEB1F24FE0, 16 bytes long.
Data: < a > B0 61 F2 B1 EE 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001EEB1F256C0, 16 bytes long.
Data: < a > 88 61 F2 B1 EE 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001EEB1F252B0, 16 bytes long.
Data: <`a > 60 61 F2 B1 EE 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001EEB1F248E0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{283} normal block at 0x000001EEB1F25A80, 16 bytes long.
Data: < > B8 B2 F0 B1 EE 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001EEB1F205F0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{281} normal block at 0x000001EEB1F250D0, 16 bytes long.
Data: < > 90 B2 F0 B1 EE 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001EEB1F24F90, 16 bytes long.
Data: <h > 68 B2 F0 B1 EE 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001EEB1F25670, 16 bytes long.
Data: <@ > 40 B2 F0 B1 EE 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001EEB1F25A30, 16 bytes long.
Data: < > 18 B2 F0 B1 EE 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001EEB1F25800, 16 bytes long.
Data: < > F0 B1 F0 B1 EE 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001EEB1F259E0, 16 bytes long.
Data: < > C8 B1 F0 B1 EE 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001EEB1F20590, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{273} normal block at 0x000001EEB1F25260, 16 bytes long.
Data: < > A0 B1 F0 B1 EE 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001EEB1F0B1A0, 320 bytes long.
Data: <`R > 60 52 F2 B1 EE 01 00 00 90 05 F2 B1 EE 01 00 00
{271} normal block at 0x000001EEB1F25210, 16 bytes long.
Data: <@a > 40 61 F2 B1 EE 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001EEB1F25710, 16 bytes long.
Data: < a > 18 61 F2 B1 EE 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001EEB1F20BF0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{268} normal block at 0x000001EEB1F253F0, 16 bytes long.
Data: < ` > F0 60 F2 B1 EE 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001EEB1F21010, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{266} normal block at 0x000001EEB1F25170, 16 bytes long.
Data: <8` > 38 60 F2 B1 EE 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001EEB1F25DF0, 16 bytes long.
Data: < ` > 10 60 F2 B1 EE 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001EEB1F24F40, 16 bytes long.
Data: < _ > E8 5F F2 B1 EE 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001EEB1F25530, 16 bytes long.
Data: < _ > C0 5F F2 B1 EE 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001EEB1F25E40, 16 bytes long.
Data: < _ > 98 5F F2 B1 EE 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001EEB1F25620, 16 bytes long.
Data: <p_ > 70 5F F2 B1 EE 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001EEB1F251C0, 16 bytes long.
Data: <pH > 70 48 F2 B1 EE 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001EEB1F24870, 40 bytes long.
Data: < Q 0 > C0 51 F2 B1 EE 01 00 00 30 05 F1 B1 EE 01 00 00
{257} normal block at 0x000001EEB1F25990, 16 bytes long.
Data: <P_ > 50 5F F2 B1 EE 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000001EEB1F25DA0, 16 bytes long.
Data: <(_ > 28 5F F2 B1 EE 01 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x000001EEB1F20B90, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{254} normal block at 0x000001EEB1F25940, 16 bytes long.
Data: < _ > 00 5F F2 B1 EE 01 00 00 00 00 00 00 00 00 00 00
{253} normal block at 0x000001EEB1F25F00, 992 bytes long.
Data: <@Y > 40 59 F2 B1 EE 01 00 00 90 0B F2 B1 EE 01 00 00
{89} normal block at 0x000001EEB1F207D0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{88} normal block at 0x000001EEB1F1CE60, 16 bytes long.
Data: <p > 70 C4 F0 B1 EE 01 00 00 00 00 00 00 00 00 00 00
{87} normal block at 0x000001EEB1F0C470, 40 bytes long.
Data: <` > 60 CE F1 B1 EE 01 00 00 D0 07 F2 B1 EE 01 00 00
{66} normal block at 0x000001EEB1F1D7C0, 16 bytes long.
Data: < t > 80 EA 74 E2 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001EEB1F1D540, 16 bytes long.
Data: <@ t > 40 E9 74 E2 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001EEB1F1CD20, 16 bytes long.
Data: < Wq > F8 57 71 E2 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001EEB1F1D900, 16 bytes long.
Data: < Wq > D8 57 71 E2 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001EEB1F1D720, 16 bytes long.
Data: <P q > 50 04 71 E2 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001EEB1F1D5E0, 16 bytes long.
Data: <0 q > 30 04 71 E2 F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001EEB1F1D040, 16 bytes long.
Data: < q > E0 02 71 E2 F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000001EEB1F1D860, 16 bytes long.
Data: < q > 10 04 71 E2 F6 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x000001EEB1F1D680, 16 bytes long.
Data: <p q > 70 04 71 E2 F6 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x000001EEB1F1CC30, 16 bytes long.
Data: < o > 18 C0 6F E2 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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