Task 38583676
| Name | JNK1_A28_A14_r4_1-QUICO_ATM_GAFF2_LOMAP_JNK1_2-1-5-RND1766_0 |
| Workunit | 31547752 |
| Created | 14 Dec 2025, 12:52:12 UTC |
| Sent | 14 Dec 2025, 12:52:16 UTC |
| Report deadline | 19 Dec 2025, 12:52:16 UTC |
| Received | 17 Dec 2025, 19:25:19 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 597137 |
| Run time | 2 days 15 hours 6 min 18 sec |
| CPU time | 2 days 10 hours 11 min 29 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 29,775.33 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 709.46 MB |
| Peak swap size | 8.50 GB |
| Peak disk usage | 4.02 GB |
Stderr output
<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
06:54:54 (23108): wrapper (7.9.26016): starting
06:54:54 (23108): 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
06:54:57 (23108): Library/usr/bin/tar.exe exited; CPU time 0.015625
06:54:57 (23108): 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.
11:26:39 (18400): wrapper (7.9.26016): starting
11:26:39 (18400): 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.
11:43:21 (20968): wrapper (7.9.26016): starting
11:43:21 (20968): 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.
20:43:41 (8728): wrapper (7.9.26016): starting
20:43:41 (8728): 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.
21:54:56 (22008): wrapper (7.9.26016): starting
21:54:56 (22008): 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
23:05:12 (22008): C:/Windows/system32/cmd.exe exited; CPU time 3671.765625
23:05:12 (22008): called boinc_finish(0)
0 bytes in 0 Free Blocks.
766 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: 75979306 bytes.
Dumping objects ->
{1599} normal block at 0x0000017B5C290A50, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1588} normal block at 0x0000017B5C2904A0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1577} normal block at 0x0000017B5C290900, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1566} normal block at 0x0000017B5C290890, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1555} normal block at 0x0000017B5C2907B0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1524} normal block at 0x0000017B5C27D7A0, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1513} normal block at 0x0000017B5C27F5C0, 255 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) : {1510} normal block at 0x0000017B5C292930, 8 bytes long.
Data: < $\{ > 00 00 24 5C 7B 01 00 00
{908} normal block at 0x0000017B5C27F0C0, 255 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{301} normal block at 0x0000017B5C2923E0, 8 bytes long.
Data: < )\{ > E0 17 29 5C 7B 01 00 00
{292} normal block at 0x0000017B5C27A280, 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 0x0000017B5C292520, 16 bytes long.
Data: <(5)\{ > 28 35 29 5C 7B 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000017B5C2929D0, 16 bytes long.
Data: < 5)\{ > 00 35 29 5C 7B 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000017B5C28D4E0, 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 0x0000017B5C2925C0, 16 bytes long.
Data: < 4)\{ > D8 34 29 5C 7B 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000017B5C2926B0, 16 bytes long.
Data: < 4)\{ > B0 34 29 5C 7B 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000017B5C2921B0, 16 bytes long.
Data: < 4)\{ > 88 34 29 5C 7B 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000017B5C292660, 16 bytes long.
Data: <`4)\{ > 60 34 29 5C 7B 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000017B5C2906D0, 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 0x0000017B5C292BB0, 16 bytes long.
Data: <X '\{ > 58 B3 27 5C 7B 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000017B5C28DC00, 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 0x0000017B5C2922A0, 16 bytes long.
Data: <0 '\{ > 30 B3 27 5C 7B 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000017B5C292160, 16 bytes long.
Data: < '\{ > 08 B3 27 5C 7B 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000017B5C2928E0, 16 bytes long.
Data: < '\{ > E0 B2 27 5C 7B 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000017B5C292110, 16 bytes long.
Data: < '\{ > B8 B2 27 5C 7B 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000017B5C292980, 16 bytes long.
Data: < '\{ > 90 B2 27 5C 7B 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000017B5C292890, 16 bytes long.
Data: <h '\{ > 68 B2 27 5C 7B 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000017B5C28DB40, 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 0x0000017B5C292A70, 16 bytes long.
Data: <@ '\{ > 40 B2 27 5C 7B 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000017B5C27B240, 320 bytes long.
Data: <p*)\{ @ (\{ > 70 2A 29 5C 7B 01 00 00 40 DB 28 5C 7B 01 00 00
{271} normal block at 0x0000017B5C292CF0, 16 bytes long.
Data: <@4)\{ > 40 34 29 5C 7B 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000017B5C292480, 16 bytes long.
Data: < 4)\{ > 18 34 29 5C 7B 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000017B5C28E320, 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 0x0000017B5C291F80, 16 bytes long.
Data: < 3)\{ > F0 33 29 5C 7B 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000017B5C28D840, 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 0x0000017B5C292840, 16 bytes long.
Data: <83)\{ > 38 33 29 5C 7B 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000017B5C292610, 16 bytes long.
Data: < 3)\{ > 10 33 29 5C 7B 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000017B5C292250, 16 bytes long.
Data: < 2)\{ > E8 32 29 5C 7B 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000017B5C292070, 16 bytes long.
Data: < 2)\{ > C0 32 29 5C 7B 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000017B5C291E90, 16 bytes long.
Data: < 2)\{ > 98 32 29 5C 7B 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000017B5C292200, 16 bytes long.
Data: <p2)\{ > 70 32 29 5C 7B 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x0000017B5C291E40, 16 bytes long.
Data: < )\{ > F0 05 29 5C 7B 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x0000017B5C2905F0, 40 bytes long.
Data: <@ )\{ '\{ > 40 1E 29 5C 7B 01 00 00 A0 D7 27 5C 7B 01 00 00
{257} normal block at 0x0000017B5C292430, 16 bytes long.
Data: <P2)\{ > 50 32 29 5C 7B 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x0000017B5C292570, 16 bytes long.
Data: <(2)\{ > 28 32 29 5C 7B 01 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x0000017B5C28D6C0, 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 0x0000017B5C2920C0, 16 bytes long.
Data: < 2)\{ > 00 32 29 5C 7B 01 00 00 00 00 00 00 00 00 00 00
{253} normal block at 0x0000017B5C293200, 992 bytes long.
Data: < )\{ (\{ > C0 20 29 5C 7B 01 00 00 C0 D6 28 5C 7B 01 00 00
{89} normal block at 0x0000017B5C28DD20, 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 0x0000017B5C28CED0, 16 bytes long.
Data: < )\{ > 20 08 29 5C 7B 01 00 00 00 00 00 00 00 00 00 00
{87} normal block at 0x0000017B5C290820, 40 bytes long.
Data: < (\{ (\{ > D0 CE 28 5C 7B 01 00 00 20 DD 28 5C 7B 01 00 00
{66} normal block at 0x0000017B5C28CB10, 16 bytes long.
Data: < > 80 EA 11 BA F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000017B5C28CE80, 16 bytes long.
Data: <@ > 40 E9 11 BA F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000017B5C28CAC0, 16 bytes long.
Data: < W > F8 57 0E BA F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000017B5C28C840, 16 bytes long.
Data: < W > D8 57 0E BA F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000017B5C28C6B0, 16 bytes long.
Data: <P > 50 04 0E BA F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x0000017B5C28CA70, 16 bytes long.
Data: <0 > 30 04 0E BA F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x0000017B5C28D1A0, 16 bytes long.
Data: < > E0 02 0E BA F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x0000017B5C28C520, 16 bytes long.
Data: < > 10 04 0E BA F6 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x0000017B5C28CDE0, 16 bytes long.
Data: <p > 70 04 0E BA F6 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x0000017B5C28D240, 16 bytes long.
Data: < > 18 C0 0C BA F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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