Task 38582832
| Name | JNK1_A28_A14_r1_1-QUICO_ATM_GAFF2_LOMAP_JNK1_3-4-5-RND2661_0 |
| Workunit | 31547074 |
| Created | 13 Dec 2025, 12:42:58 UTC |
| Sent | 13 Dec 2025, 12:43:04 UTC |
| Report deadline | 18 Dec 2025, 12:43:04 UTC |
| Received | 14 Dec 2025, 5:37:51 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 638259 |
| Run time | 11 hours 17 min 46 sec |
| CPU time | 10 hours 15 min 39 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 22,069.24 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 619.27 MB |
| Peak swap size | 3.86 GB |
| Peak disk usage | 3.61 GB |
Stderr output
<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
07:00:34 (25836): wrapper (7.9.26016): starting
07:00:34 (25836): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A28_A14_0.pdb
QB_A28_A14_0.xml
QB_A28_A14_equil.pdb
QB_A28_A14.inpcrd
QB_A28_A14_input.yaml
QB_A28_A14_mdlambda.pdb
QB_A28_A14_min.pdb
QB_A28_A14_npt.pdb
QB_A28_A14_out_merged_nowater.pdb
QB_A28_A14.pdb
QB_A28_A14.prmtop
QB_A28_A14_sys.xml
QB_A28_A14_therm.pdb
run.bat
run.sh
07:00:37 (25836): Library/usr/bin/tar.exe exited; CPU time 0.000000
07:00:37 (25836): 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\0\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\0\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) : {3835178} normal block at 0x000001DAD6B6CF50, 8 bytes long.
Data: < > 00 00 FD D6 DA 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833954} normal block at 0x000001DAD6B5D520, 1080 bytes long.
Data: < k > BC 6B 00 00 CD CD CD CD 0C 03 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x000001DAD6B618A0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
21:19:39 (25888): wrapper (7.9.26016): starting
21:19:39 (25888): 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\0\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
23:36:42 (25888): C:/Windows/system32/cmd.exe exited; CPU time 7475.562500
23:36:42 (25888): 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: 131672742 bytes.
Dumping objects ->
{1615} normal block at 0x0000020A76204680, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1604} normal block at 0x0000020A76204D80, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1593} normal block at 0x0000020A76204CA0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1582} normal block at 0x0000020A76204D10, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1571} normal block at 0x0000020A76204C30, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1540} normal block at 0x0000020A761F5880, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1529} normal block at 0x0000020A761EB340, 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) : {1526} normal block at 0x0000020A76205420, 8 bytes long.
Data: < Sv > 00 00 53 76 0A 02 00 00
{908} normal block at 0x0000020A761ED9E0, 102 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{303} normal block at 0x0000020A762060F0, 8 bytes long.
Data: < h v > 20 68 20 76 0A 02 00 00
{294} normal block at 0x0000020A761F1D00, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{293} normal block at 0x0000020A762053D0, 16 bytes long.
Data: <(g v > 28 67 20 76 0A 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x0000020A76205D80, 16 bytes long.
Data: < g v > 00 67 20 76 0A 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000020A76200A00, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{290} normal block at 0x0000020A76205A60, 16 bytes long.
Data: < f v > D8 66 20 76 0A 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000020A762059C0, 16 bytes long.
Data: < f v > B0 66 20 76 0A 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000020A76206050, 16 bytes long.
Data: < f v > 88 66 20 76 0A 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000020A76206000, 16 bytes long.
Data: <`f v > 60 66 20 76 0A 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000020A762047D0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{285} normal block at 0x0000020A76205970, 16 bytes long.
Data: < v > D8 B2 1E 76 0A 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000020A762009A0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{283} normal block at 0x0000020A76205380, 16 bytes long.
Data: < v > B0 B2 1E 76 0A 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000020A76205560, 16 bytes long.
Data: < v > 88 B2 1E 76 0A 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000020A76205F10, 16 bytes long.
Data: <` v > 60 B2 1E 76 0A 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000020A76205D30, 16 bytes long.
Data: <8 v > 38 B2 1E 76 0A 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000020A76205790, 16 bytes long.
Data: < v > 10 B2 1E 76 0A 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000020A76205B00, 16 bytes long.
Data: < v > E8 B1 1E 76 0A 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000020A76200FA0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{275} normal block at 0x0000020A76205E20, 16 bytes long.
Data: < v > C0 B1 1E 76 0A 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000020A761EB1C0, 320 bytes long.
Data: < ^ v v > 20 5E 20 76 0A 02 00 00 A0 0F 20 76 0A 02 00 00
{273} normal block at 0x0000020A76205FB0, 16 bytes long.
Data: <@f v > 40 66 20 76 0A 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000020A76205F60, 16 bytes long.
Data: < f v > 18 66 20 76 0A 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000020A76200880, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{270} normal block at 0x0000020A76205650, 16 bytes long.
Data: < e v > F0 65 20 76 0A 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000020A76201120, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{268} normal block at 0x0000020A76205C40, 16 bytes long.
Data: <8e v > 38 65 20 76 0A 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000020A76205330, 16 bytes long.
Data: < e v > 10 65 20 76 0A 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000020A762058D0, 16 bytes long.
Data: < d v > E8 64 20 76 0A 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000020A762060A0, 16 bytes long.
Data: < d v > C0 64 20 76 0A 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000020A76205920, 16 bytes long.
Data: < d v > 98 64 20 76 0A 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000020A76205A10, 16 bytes long.
Data: <pd v > 70 64 20 76 0A 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000020A76205880, 16 bytes long.
Data: < F v > F0 46 20 76 0A 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x0000020A762046F0, 40 bytes long.
Data: < X v X v > 80 58 20 76 0A 02 00 00 80 58 1F 76 0A 02 00 00
{259} normal block at 0x0000020A76205CE0, 16 bytes long.
Data: <Pd v > 50 64 20 76 0A 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x0000020A762061E0, 16 bytes long.
Data: <(d v > 28 64 20 76 0A 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x0000020A76200BE0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{256} normal block at 0x0000020A76205740, 16 bytes long.
Data: < d v > 00 64 20 76 0A 02 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x0000020A76206400, 992 bytes long.
Data: <@W v v > 40 57 20 76 0A 02 00 00 E0 0B 20 76 0A 02 00 00
{91} normal block at 0x0000020A76201600, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{90} normal block at 0x0000020A761FD5E0, 16 bytes long.
Data: < X v > 10 58 1F 76 0A 02 00 00 00 00 00 00 00 00 00 00
{89} normal block at 0x0000020A761F5810, 40 bytes long.
Data: < v v > E0 D5 1F 76 0A 02 00 00 00 16 20 76 0A 02 00 00
{68} normal block at 0x0000020A761FD680, 16 bytes long.
Data: < ;R > 80 EA 3B 52 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000020A761FD590, 16 bytes long.
Data: <@ ;R > 40 E9 3B 52 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000020A761FDC70, 16 bytes long.
Data: < W8R > F8 57 38 52 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000020A761FDB80, 16 bytes long.
Data: < W8R > D8 57 38 52 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000020A761FD220, 16 bytes long.
Data: <P 8R > 50 04 38 52 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000020A761FD540, 16 bytes long.
Data: <0 8R > 30 04 38 52 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000020A761FDD10, 16 bytes long.
Data: < 8R > E0 02 38 52 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x0000020A761FCFF0, 16 bytes long.
Data: < 8R > 10 04 38 52 F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x0000020A761FCF50, 16 bytes long.
Data: <p 8R > 70 04 38 52 F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x0000020A761FD1D0, 16 bytes long.
Data: < 6R > 18 C0 36 52 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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