Task 38582893
| Name | JNK1_A31_A38_r2_1-QUICO_ATM_GAFF2_LOMAP_JNK1_3-4-5-RND9288_0 |
| Workunit | 31547126 |
| Created | 13 Dec 2025, 14:18:45 UTC |
| Sent | 13 Dec 2025, 14:18:57 UTC |
| Report deadline | 18 Dec 2025, 14:18:57 UTC |
| Received | 14 Dec 2025, 3:27:15 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 579678 |
| Run time | 7 hours 55 min 39 sec |
| CPU time | 7 hours 55 min 39 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 6,809.87 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 633.68 MB |
| Peak swap size | 6.74 GB |
| Peak disk usage | 3.62 GB |
Stderr output
<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
08:30:09 (9140): wrapper (7.9.26016): starting
08:30:09 (9140): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A31_A38_0.pdb
QB_A31_A38_0.xml
QB_A31_A38_equil.pdb
QB_A31_A38.inpcrd
QB_A31_A38_input.yaml
QB_A31_A38_mdlambda.pdb
QB_A31_A38_min.pdb
QB_A31_A38_npt.pdb
QB_A31_A38_out_merged_nowater.pdb
QB_A31_A38.pdb
QB_A31_A38.prmtop
QB_A31_A38_sys.xml
QB_A31_A38_therm.pdb
run.bat
run.sh
08:30:25 (9140): Library/usr/bin/tar.exe exited; CPU time 0.140625
08:30:25 (9140): 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\3\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\3\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) : {3835239} normal block at 0x000001B97315D380, 8 bytes long.
Data: < Ws > 00 00 57 73 B9 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833952} normal block at 0x000001B97314D8C0, 1080 bytes long.
Data: < > 94 20 00 00 CD CD CD CD E8 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x000001B9731511B0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
15:27:00 (9700): wrapper (7.9.26016): starting
15:27:00 (9700): 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\3\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
21:22:36 (9700): C:/Windows/system32/cmd.exe exited; CPU time 21570.718750
21:22:36 (9700): 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: 396199048 bytes.
Dumping objects ->
{1676} normal block at 0x000001671FB351A0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1665} normal block at 0x000001671FB350C0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1654} normal block at 0x000001671FB34F00, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1643} normal block at 0x000001671FB35440, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1632} normal block at 0x000001671FB35210, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1601} normal block at 0x000001671FB1F460, 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) : {1588} normal block at 0x000001671FB35DF0, 8 bytes long.
Data: < g > 00 00 18 20 67 01 00 00
{302} normal block at 0x000001671FB35C10, 8 bytes long.
Data: < n g > 10 6E B3 1F 67 01 00 00
{293} normal block at 0x000001671FB22220, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{292} normal block at 0x000001671FB36520, 16 bytes long.
Data: < m g > 18 6D B3 1F 67 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001671FB360C0, 16 bytes long.
Data: < l g > F0 6C B3 1F 67 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001671FB2FF30, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{289} normal block at 0x000001671FB36070, 16 bytes long.
Data: < l g > C8 6C B3 1F 67 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001671FB36160, 16 bytes long.
Data: < l g > A0 6C B3 1F 67 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001671FB35DA0, 16 bytes long.
Data: <xl g > 78 6C B3 1F 67 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001671FB35D50, 16 bytes long.
Data: <Pl g > 50 6C B3 1F 67 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001671FB354B0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{284} normal block at 0x000001671FB367A0, 16 bytes long.
Data: < g > F8 08 B2 1F 67 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001671FB30410, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{282} normal block at 0x000001671FB368E0, 16 bytes long.
Data: < g > D0 08 B2 1F 67 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001671FB36890, 16 bytes long.
Data: < g > A8 08 B2 1F 67 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001671FB36840, 16 bytes long.
Data: < g > 80 08 B2 1F 67 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001671FB35D00, 16 bytes long.
Data: <X g > 58 08 B2 1F 67 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001671FB35A30, 16 bytes long.
Data: <0 g > 30 08 B2 1F 67 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001671FB36390, 16 bytes long.
Data: < g > 08 08 B2 1F 67 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001671FB2F630, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{274} normal block at 0x000001671FB36110, 16 bytes long.
Data: < g > E0 07 B2 1F 67 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001671FB207E0, 320 bytes long.
Data: < a g 0 g > 10 61 B3 1F 67 01 00 00 30 F6 B2 1F 67 01 00 00
{272} normal block at 0x000001671FB36250, 16 bytes long.
Data: <0l g > 30 6C B3 1F 67 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001671FB36020, 16 bytes long.
Data: < l g > 08 6C B3 1F 67 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001671FB2FD50, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{269} normal block at 0x000001671FB36340, 16 bytes long.
Data: < k g > E0 6B B3 1F 67 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001671FB2F810, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{267} normal block at 0x000001671FB35F30, 16 bytes long.
Data: <(k g > 28 6B B3 1F 67 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001671FB36700, 16 bytes long.
Data: < k g > 00 6B B3 1F 67 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001671FB365C0, 16 bytes long.
Data: < j g > D8 6A B3 1F 67 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001671FB35E90, 16 bytes long.
Data: < j g > B0 6A B3 1F 67 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001671FB35EE0, 16 bytes long.
Data: < j g > 88 6A B3 1F 67 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001671FB366B0, 16 bytes long.
Data: <`j g > 60 6A B3 1F 67 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001671FB364D0, 16 bytes long.
Data: < O g > E0 4F B3 1F 67 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001671FB34FE0, 40 bytes long.
Data: < d g ` g > D0 64 B3 1F 67 01 00 00 60 F4 B1 1F 67 01 00 00
{258} normal block at 0x000001671FB35B20, 16 bytes long.
Data: <@j g > 40 6A B3 1F 67 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001671FB36430, 16 bytes long.
Data: < j g > 18 6A B3 1F 67 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000001671FB30350, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{255} normal block at 0x000001671FB36200, 16 bytes long.
Data: < i g > F0 69 B3 1F 67 01 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x000001671FB369F0, 992 bytes long.
Data: < b g P g > 00 62 B3 1F 67 01 00 00 50 03 B3 1F 67 01 00 00
{90} normal block at 0x000001671FB302F0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{89} normal block at 0x000001671FB2D880, 16 bytes long.
Data: <@ g > 40 C8 B1 1F 67 01 00 00 00 00 00 00 00 00 00 00
{88} normal block at 0x000001671FB1C840, 40 bytes long.
Data: < g g > 80 D8 B2 1F 67 01 00 00 F0 02 B3 1F 67 01 00 00
{67} normal block at 0x000001671FB2DB00, 16 bytes long.
Data: < ~ > 80 EA F5 7E F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001671FB2DFB0, 16 bytes long.
Data: <@ ~ > 40 E9 F5 7E F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001671FB2DD80, 16 bytes long.
Data: < W ~ > F8 57 F2 7E F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001671FB2D8D0, 16 bytes long.
Data: < W ~ > D8 57 F2 7E F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001671FB2D4C0, 16 bytes long.
Data: <P ~ > 50 04 F2 7E F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001671FB2DCE0, 16 bytes long.
Data: <0 ~ > 30 04 F2 7E F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001671FB2D470, 16 bytes long.
Data: < ~ > E0 02 F2 7E F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001671FB2D5B0, 16 bytes long.
Data: < ~ > 10 04 F2 7E F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000001671FB2D740, 16 bytes long.
Data: <p ~ > 70 04 F2 7E F7 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x000001671FB2D6F0, 16 bytes long.
Data: < ~ > 18 C0 F0 7E F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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