Task 38580611
| Name | JNK1_A24_A37_r3_1-QUICO_ATM_GAFF2_LOMAP_JNK1_3-0-5-RND6504_0 |
| Workunit | 31545344 |
| Created | 11 Dec 2025, 16:10:34 UTC |
| Sent | 11 Dec 2025, 16:10:39 UTC |
| Report deadline | 16 Dec 2025, 16:10:39 UTC |
| Received | 12 Dec 2025, 6:24:02 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 646477 |
| Run time | 6 hours 39 min 57 sec |
| CPU time | 6 hours 34 min 34 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 12,960.42 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 619.75 MB |
| Peak swap size | 9.87 GB |
| Peak disk usage | 4.11 GB |
Stderr output
<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
08:47:37 (71916): wrapper (7.9.26016): starting
08:47:37 (71916): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A24_A37_0.pdb
QB_A24_A37_0.xml
QB_A24_A37_equil.pdb
QB_A24_A37.inpcrd
QB_A24_A37_input.yaml
QB_A24_A37_mdlambda.pdb
QB_A24_A37_min.pdb
QB_A24_A37_npt.pdb
QB_A24_A37_out_merged_nowater.pdb
QB_A24_A37.pdb
QB_A24_A37.prmtop
QB_A24_A37_sys.xml
QB_A24_A37_therm.pdb
run.bat
run.sh
08:47:40 (71916): Library/usr/bin/tar.exe exited; CPU time 0.000000
08:47:41 (71916): 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 'I:\BOINC\slots\24\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 'I:\BOINC\slots\24\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
15:22:41 (71916): C:/Windows/system32/cmd.exe exited; CPU time 23674.640625
15:22:41 (71916): called boinc_finish(0)
0 bytes in 0 Free Blocks.
176 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: 504910461 bytes.
Dumping objects ->
{3835527} normal block at 0x00000248EB7C0A70, 48 bytes long.
Data: <PATH=I:\BOINC\sl> 50 41 54 48 3D 49 3A 5C 42 4F 49 4E 43 5C 73 6C
{3835516} normal block at 0x00000248EB902CB0, 32 bytes long.
Data: <HOME=I:\BOINC\sl> 48 4F 4D 45 3D 49 3A 5C 42 4F 49 4E 43 5C 73 6C
{3835505} normal block at 0x00000248EB9026B0, 32 bytes long.
Data: <TMP=I:\BOINC\slo> 54 4D 50 3D 49 3A 5C 42 4F 49 4E 43 5C 73 6C 6F
{3835494} normal block at 0x00000248EB902650, 32 bytes long.
Data: <TEMP=I:\BOINC\sl> 54 45 4D 50 3D 49 3A 5C 42 4F 49 4E 43 5C 73 6C
{3835483} normal block at 0x00000248EB9029B0, 32 bytes long.
Data: <TMPDIR=I:\BOINC\> 54 4D 50 44 49 52 3D 49 3A 5C 42 4F 49 4E 43 5C
{3835452} normal block at 0x00000248EB7C0B50, 48 bytes long.
Data: <PATH=I:\BOINC\sl> 50 41 54 48 3D 49 3A 5C 42 4F 49 4E 43 5C 73 6C
..\api\boinc_api.cpp(309) : {3835439} normal block at 0x00000248E9927040, 8 bytes long.
Data: < 7 H > 00 00 37 EB 48 02 00 00
{3834053} normal block at 0x00000248E9926C30, 8 bytes long.
Data: <p H > 70 17 92 E9 48 02 00 00
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x00000248E9930DE0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x00000248E9931D20, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{295} normal block at 0x00000248E9932CD0, 16 bytes long.
Data: < 6 H > B8 36 93 E9 48 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x00000248E99321E0, 16 bytes long.
Data: < 6 H > 90 36 93 E9 48 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x00000248E992AFE0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{292} normal block at 0x00000248E9932BE0, 16 bytes long.
Data: <h6 H > 68 36 93 E9 48 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x00000248E9932C30, 16 bytes long.
Data: <@6 H > 40 36 93 E9 48 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x00000248E99322D0, 16 bytes long.
Data: < 6 H > 18 36 93 E9 48 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x00000248E99326E0, 16 bytes long.
Data: < 5 H > F0 35 93 E9 48 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x00000248E992CF20, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{287} normal block at 0x00000248E99324B0, 16 bytes long.
Data: < H > B8 1C 93 E9 48 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x00000248E992B1C0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{285} normal block at 0x00000248E9932140, 16 bytes long.
Data: < H > 90 1C 93 E9 48 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x00000248E9932870, 16 bytes long.
Data: <h H > 68 1C 93 E9 48 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x00000248E9932820, 16 bytes long.
Data: <@ H > 40 1C 93 E9 48 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x00000248E9932690, 16 bytes long.
Data: < H > 18 1C 93 E9 48 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x00000248E99325A0, 16 bytes long.
Data: < H > F0 1B 93 E9 48 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x00000248E9931F60, 16 bytes long.
Data: < H > C8 1B 93 E9 48 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x00000248E992B4C0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{277} normal block at 0x00000248E9932230, 16 bytes long.
Data: < H > A0 1B 93 E9 48 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x00000248E9931BA0, 320 bytes long.
Data: <0" H H > 30 22 93 E9 48 02 00 00 C0 B4 92 E9 48 02 00 00
{275} normal block at 0x00000248E9932050, 16 bytes long.
Data: < 5 H > D0 35 93 E9 48 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x00000248E9931F10, 16 bytes long.
Data: < 5 H > A8 35 93 E9 48 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x00000248E992BA00, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{272} normal block at 0x00000248E9932500, 16 bytes long.
Data: < 5 H > 80 35 93 E9 48 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x00000248E992BB80, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{270} normal block at 0x00000248E9932B40, 16 bytes long.
Data: < 4 H > C8 34 93 E9 48 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x00000248E9932000, 16 bytes long.
Data: < 4 H > A0 34 93 E9 48 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x00000248E9932780, 16 bytes long.
Data: <x4 H > 78 34 93 E9 48 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x00000248E9932460, 16 bytes long.
Data: <P4 H > 50 34 93 E9 48 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x00000248E99328C0, 16 bytes long.
Data: <(4 H > 28 34 93 E9 48 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x00000248E9932AF0, 16 bytes long.
Data: < 4 H > 00 34 93 E9 48 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x00000248E99323C0, 16 bytes long.
Data: <` H > 60 CD 92 E9 48 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x00000248E992CD60, 40 bytes long.
Data: < # H P | H > C0 23 93 E9 48 02 00 00 50 0B 7C EB 48 02 00 00
{261} normal block at 0x00000248E9932730, 16 bytes long.
Data: < 3 H > E0 33 93 E9 48 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x00000248E9932550, 16 bytes long.
Data: < 3 H > B8 33 93 E9 48 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x00000248E992B820, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{258} normal block at 0x00000248E9931EC0, 16 bytes long.
Data: < 3 H > 90 33 93 E9 48 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x00000248E9933390, 992 bytes long.
Data: < H H > C0 1E 93 E9 48 02 00 00 20 B8 92 E9 48 02 00 00
{93} normal block at 0x00000248E992B160, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{92} normal block at 0x00000248E9926A50, 16 bytes long.
Data: < H > B0 CE 92 E9 48 02 00 00 00 00 00 00 00 00 00 00
{91} normal block at 0x00000248E992CEB0, 40 bytes long.
Data: <Pj H ` H > 50 6A 92 E9 48 02 00 00 60 B1 92 E9 48 02 00 00
{68} normal block at 0x00000248E9926730, 16 bytes long.
Data: < > 80 EA C8 AB F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x00000248E9926690, 16 bytes long.
Data: <@ > 40 E9 C8 AB F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x00000248E9926190, 16 bytes long.
Data: < W > F8 57 C5 AB F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x00000248E9926320, 16 bytes long.
Data: < W > D8 57 C5 AB F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x00000248E9926910, 16 bytes long.
Data: <P > 50 04 C5 AB F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x00000248E99265F0, 16 bytes long.
Data: <0 > 30 04 C5 AB F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x00000248E9926F00, 16 bytes long.
Data: < > E0 02 C5 AB F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x00000248E99265A0, 16 bytes long.
Data: < > 10 04 C5 AB F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x00000248E9926E60, 16 bytes long.
Data: <p > 70 04 C5 AB F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x00000248E9926550, 16 bytes long.
Data: < > 18 C0 C3 AB F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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