Task 38602340
| Name | JNK1_A19_A14_r0_1-QUICO_ATM_GAFF2_NAGL_JNK1-3-6-RND5420_1 |
| Workunit | 31556741 |
| Created | 10 Apr 2026, 0:23:03 UTC |
| Sent | 10 Apr 2026, 0:23:07 UTC |
| Report deadline | 15 Apr 2026, 0:23:07 UTC |
| Received | 10 Apr 2026, 7:37:52 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 633963 |
| Run time | 5 hours 34 min 53 sec |
| CPU time | 5 hours 31 min 21 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 16,205.51 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 692.89 MB |
| Peak swap size | 8.36 GB |
| Peak disk usage | 4.21 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
19:24:47 (15824): wrapper (7.9.26016): starting
19:24:47 (15824): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A19_A14_0.pdb
QB_A19_A14_0.xml
QB_A19_A14.inpcrd
QB_A19_A14_input.yaml
QB_A19_A14.pdb
QB_A19_A14.prmtop
QB_A19_A14_sys.xml
run.bat
run.sh
19:24:48 (15824): Library/usr/bin/tar.exe exited; CPU time 0.015625
19:24:48 (15824): 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) : {3835120} normal block at 0x000001E4B3CADE90, 8 bytes long.
Data: < / > 00 00 2F B4 E4 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833960} normal block at 0x000001E4B5A644A0, 1080 bytes long.
Data: < @ > C0 40 00 00 CD CD CD CD D0 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000001E4B3CA2200, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
23:48:18 (6912): wrapper (7.9.26016): starting
23:48:18 (6912): 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
02:37:17 (6912): C:/Windows/system32/cmd.exe exited; CPU time 10076.500000
02:37:17 (6912): 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: 161567796 bytes.
Dumping objects ->
{1553} normal block at 0x000001F060B70670, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1542} normal block at 0x000001F060B70440, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1531} normal block at 0x000001F060B70600, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1520} normal block at 0x000001F060B704B0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1509} normal block at 0x000001F060B70360, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1478} normal block at 0x000001F060B70880, 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) : {1465} normal block at 0x000001F060B761B0, 8 bytes long.
Data: < ` > 00 00 B4 60 F0 01 00 00
{306} normal block at 0x000001F060B753F0, 8 bytes long.
Data: < f ` > 90 66 B7 60 F0 01 00 00
{297} normal block at 0x000001F060B5EFF0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{296} normal block at 0x000001F060B76070, 16 bytes long.
Data: < e ` > 98 65 B7 60 F0 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001F060B75990, 16 bytes long.
Data: <pe ` > 70 65 B7 60 F0 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001F060B70B40, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{293} normal block at 0x000001F060B75620, 16 bytes long.
Data: <He ` > 48 65 B7 60 F0 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001F060B757B0, 16 bytes long.
Data: < e ` > 20 65 B7 60 F0 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001F060B75D50, 16 bytes long.
Data: < d ` > F8 64 B7 60 F0 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001F060B753A0, 16 bytes long.
Data: < d ` > D0 64 B7 60 F0 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001F060B70590, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{288} normal block at 0x000001F060B75B70, 16 bytes long.
Data: <X ` > 58 02 B6 60 F0 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001F060B70C60, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{286} normal block at 0x000001F060B75C10, 16 bytes long.
Data: <0 ` > 30 02 B6 60 F0 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001F060B75E90, 16 bytes long.
Data: < ` > 08 02 B6 60 F0 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001F060B75300, 16 bytes long.
Data: < ` > E0 01 B6 60 F0 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001F060B75B20, 16 bytes long.
Data: < ` > B8 01 B6 60 F0 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001F060B75490, 16 bytes long.
Data: < ` > 90 01 B6 60 F0 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001F060B75D00, 16 bytes long.
Data: <h ` > 68 01 B6 60 F0 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001F060B70DE0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{278} normal block at 0x000001F060B75A80, 16 bytes long.
Data: <@ ` > 40 01 B6 60 F0 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001F060B60140, 320 bytes long.
Data: < Z ` ` > 80 5A B7 60 F0 01 00 00 E0 0D B7 60 F0 01 00 00
{276} normal block at 0x000001F060B76020, 16 bytes long.
Data: < d ` > B0 64 B7 60 F0 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001F060B75760, 16 bytes long.
Data: < d ` > 88 64 B7 60 F0 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001F060B70FC0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{273} normal block at 0x000001F060B76200, 16 bytes long.
Data: <`d ` > 60 64 B7 60 F0 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001F060B70F60, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{271} normal block at 0x000001F060B75EE0, 16 bytes long.
Data: < c ` > A8 63 B7 60 F0 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001F060B75F80, 16 bytes long.
Data: < c ` > 80 63 B7 60 F0 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001F060B758F0, 16 bytes long.
Data: <Xc ` > 58 63 B7 60 F0 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001F060B75DA0, 16 bytes long.
Data: <0c ` > 30 63 B7 60 F0 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001F060B75CB0, 16 bytes long.
Data: < c ` > 08 63 B7 60 F0 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001F060B75710, 16 bytes long.
Data: < b ` > E0 62 B7 60 F0 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001F060B75350, 16 bytes long.
Data: < ` > 80 02 B7 60 F0 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001F060B70280, 40 bytes long.
Data: <PS ` ` > 50 53 B7 60 F0 01 00 00 80 08 B7 60 F0 01 00 00
{262} normal block at 0x000001F060B76160, 16 bytes long.
Data: < b ` > C0 62 B7 60 F0 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001F060B75FD0, 16 bytes long.
Data: < b ` > 98 62 B7 60 F0 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001F060B70AE0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{259} normal block at 0x000001F060B75E40, 16 bytes long.
Data: <pb ` > 70 62 B7 60 F0 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001F060B76270, 992 bytes long.
Data: <@^ ` ` > 40 5E B7 60 F0 01 00 00 E0 0A B7 60 F0 01 00 00
{94} normal block at 0x000001F060B71740, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{93} normal block at 0x000001F060B6D260, 16 bytes long.
Data: < ` > D0 D3 B5 60 F0 01 00 00 00 00 00 00 00 00 00 00
{92} normal block at 0x000001F060B5D3D0, 40 bytes long.
Data: <` ` @ ` > 60 D2 B6 60 F0 01 00 00 40 17 B7 60 F0 01 00 00
{71} normal block at 0x000001F060B6D800, 16 bytes long.
Data: < Z > 80 EA 85 5A F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001F060B6D490, 16 bytes long.
Data: <@ Z > 40 E9 85 5A F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001F060B6DDF0, 16 bytes long.
Data: < W Z > F8 57 82 5A F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001F060B6DBC0, 16 bytes long.
Data: < W Z > D8 57 82 5A F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001F060B6D7B0, 16 bytes long.
Data: <P Z > 50 04 82 5A F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001F060B6D670, 16 bytes long.
Data: <0 Z > 30 04 82 5A F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001F060B6D620, 16 bytes long.
Data: < Z > E0 02 82 5A F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001F060B6DD50, 16 bytes long.
Data: < Z > 10 04 82 5A F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001F060B6DAD0, 16 bytes long.
Data: <p Z > 70 04 82 5A F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001F060B6DD00, 16 bytes long.
Data: < Z > 18 C0 80 5A F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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