Task 38583406
| Name | HIF2A_A12_A02_r0_4-QUICO_ATM_GAFF2_LOMAP_HIF2A-4-5-RND8355_0 |
| Workunit | 31547542 |
| Created | 14 Dec 2025, 4:04:51 UTC |
| Sent | 14 Dec 2025, 4:04:53 UTC |
| Report deadline | 19 Dec 2025, 4:04:53 UTC |
| Received | 14 Dec 2025, 8:14:11 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 627279 |
| Run time | 4 hours 9 min 18 sec |
| CPU time | 4 hours 18 min 42 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 9,527.44 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 503.39 MB |
| Peak swap size | 15.45 GB |
| Peak disk usage | 4.06 GB |
Stderr output
<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
20:07:47 (28172): wrapper (7.9.26016): starting
20:07:47 (28172): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A12_A02_0.pdb
QB_A12_A02_0.xml
QB_A12_A02_equil.pdb
QB_A12_A02.inpcrd
QB_A12_A02_input.yaml
QB_A12_A02_mdlambda.pdb
QB_A12_A02_min.pdb
QB_A12_A02_npt.pdb
QB_A12_A02.pdb
QB_A12_A02.prmtop
QB_A12_A02_sys.xml
QB_A12_A02_therm.pdb
run.bat
run.sh
20:07:49 (28172): Library/usr/bin/tar.exe exited; CPU time 0.015625
20:07:49 (28172): 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\6\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\6\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
00:12:23 (28172): C:/Windows/system32/cmd.exe exited; CPU time 15522.093750
00:12:23 (28172): 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: 272553227 bytes.
Dumping objects ->
{3835267} normal block at 0x000001E13D9ADAA0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835256} normal block at 0x000001E13D9AD5D0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835245} normal block at 0x000001E13D9ADE20, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835234} normal block at 0x000001E13D9AD950, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835223} normal block at 0x000001E13BB7B000, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835192} normal block at 0x000001E13DA21180, 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) : {3835179} normal block at 0x000001E13BB773E0, 8 bytes long.
Data: < ´;á > 00 00 B4 3B E1 01 00 00
{3833951} normal block at 0x000001E13BB77890, 8 bytes long.
Data: <° ¸;á > B0 07 B8 3B E1 01 00 00
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x000001E13BB74170, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001E13BB6CE50, 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 0x000001E13BB818F0, 16 bytes long.
Data: <H$¸;á > 48 24 B8 3B E1 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001E13BB80F90, 16 bytes long.
Data: < $¸;á > 20 24 B8 3B E1 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001E13BB7D1D0, 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 0x000001E13BB814E0, 16 bytes long.
Data: <ø#¸;á > F8 23 B8 3B E1 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001E13BB80F40, 16 bytes long.
Data: <Ð#¸;á > D0 23 B8 3B E1 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001E13BB80EF0, 16 bytes long.
Data: <¨#¸;á > A8 23 B8 3B E1 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001E13BB816C0, 16 bytes long.
Data: < #¸;á > 80 23 B8 3B E1 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001E13BB7B0E0, 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 0x000001E13BB81C10, 16 bytes long.
Data: < ¶;á > 88 C2 B6 3B E1 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001E13BB7CED0, 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 0x000001E13BB818A0, 16 bytes long.
Data: <`¶;á > 60 C2 B6 3B E1 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001E13BB81210, 16 bytes long.
Data: <8¶;á > 38 C2 B6 3B E1 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001E13BB80E00, 16 bytes long.
Data: < ¶;á > 10 C2 B6 3B E1 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001E13BB81710, 16 bytes long.
Data: <èÁ¶;á > E8 C1 B6 3B E1 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001E13BB81850, 16 bytes long.
Data: <ÀÁ¶;á > C0 C1 B6 3B E1 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001E13BB81A80, 16 bytes long.
Data: < Á¶;á > 98 C1 B6 3B E1 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001E13BB7CE10, 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 0x000001E13BB81BC0, 16 bytes long.
Data: <pÁ¶;á > 70 C1 B6 3B E1 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001E13BB6C170, 320 bytes long.
Data: <À ¸;á η;á > C0 1B B8 3B E1 01 00 00 10 CE B7 3B E1 01 00 00
{271} normal block at 0x000001E13BB81170, 16 bytes long.
Data: <`#¸;á > 60 23 B8 3B E1 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001E13BB819E0, 16 bytes long.
Data: <8#¸;á > 38 23 B8 3B E1 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001E13BB7C870, 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 0x000001E13BB81990, 16 bytes long.
Data: < #¸;á > 10 23 B8 3B E1 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001E13BB7C4B0, 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 0x000001E13BB81580, 16 bytes long.
Data: <X"¸;á > 58 22 B8 3B E1 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001E13BB813A0, 16 bytes long.
Data: <0"¸;á > 30 22 B8 3B E1 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001E13BB81800, 16 bytes long.
Data: < "¸;á > 08 22 B8 3B E1 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001E13BB817B0, 16 bytes long.
Data: <à!¸;á > E0 21 B8 3B E1 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001E13BB81620, 16 bytes long.
Data: <¸!¸;á > B8 21 B8 3B E1 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001E13BB81CB0, 16 bytes long.
Data: < !¸;á > 90 21 B8 3B E1 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001E13BB81AD0, 16 bytes long.
Data: <`´·;á > 60 B4 B7 3B E1 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001E13BB7B460, 40 bytes long.
Data: <Ð ¸;á ¢=á > D0 1A B8 3B E1 01 00 00 80 11 A2 3D E1 01 00 00
{257} normal block at 0x000001E13BB81490, 16 bytes long.
Data: <p!¸;á > 70 21 B8 3B E1 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000001E13BB81B70, 16 bytes long.
Data: <H!¸;á > 48 21 B8 3B E1 01 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x000001E13BB7D230, 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 0x000001E13BB81440, 16 bytes long.
Data: < !¸;á > 20 21 B8 3B E1 01 00 00 00 00 00 00 00 00 00 00
{253} normal block at 0x000001E13BB82120, 992 bytes long.
Data: <@ ¸;á 0Ò·;á > 40 14 B8 3B E1 01 00 00 30 D2 B7 3B E1 01 00 00
{89} normal block at 0x000001E13BB7C750, 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 0x000001E13BB77660, 16 bytes long.
Data: <p°·;á > 70 B0 B7 3B E1 01 00 00 00 00 00 00 00 00 00 00
{87} normal block at 0x000001E13BB7B070, 40 bytes long.
Data: <`v·;á PÇ·;á > 60 76 B7 3B E1 01 00 00 50 C7 B7 3B E1 01 00 00
{66} normal block at 0x000001E13BB76F30, 16 bytes long.
Data: < ê%æö > 80 EA 25 E6 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001E13BB77A20, 16 bytes long.
Data: <@é%æö > 40 E9 25 E6 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001E13BB77CF0, 16 bytes long.
Data: <øW"æö > F8 57 22 E6 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001E13BB779D0, 16 bytes long.
Data: <ØW"æö > D8 57 22 E6 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001E13BB77570, 16 bytes long.
Data: <P "æö > 50 04 22 E6 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001E13BB76EE0, 16 bytes long.
Data: <0 "æö > 30 04 22 E6 F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001E13BB777F0, 16 bytes long.
Data: <à "æö > E0 02 22 E6 F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000001E13BB77C50, 16 bytes long.
Data: < "æö > 10 04 22 E6 F6 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x000001E13BB77160, 16 bytes long.
Data: <p "æö > 70 04 22 E6 F6 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x000001E13BB770C0, 16 bytes long.
Data: < À æö > 18 C0 20 E6 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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