Task 38580662
| Name | JNK1_A38_A37_r1_1-QUICO_ATM_GAFF2_LOMAP_JNK1_3-0-5-RND5379_0 |
| Workunit | 31545392 |
| Created | 11 Dec 2025, 16:14:30 UTC |
| Sent | 11 Dec 2025, 16:14:31 UTC |
| Report deadline | 16 Dec 2025, 16:14:31 UTC |
| Received | 12 Dec 2025, 9:17:36 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 631657 |
| Run time | 4 hours 27 min 52 sec |
| CPU time | 4 hours 27 min 52 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 22,070.88 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 703.13 MB |
| Peak swap size | 11.38 GB |
| Peak disk usage | 3.49 GB |
Stderr output
<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
22:41:10 (11940): wrapper (7.9.26016): starting
22:41:10 (11940): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A38_A37_0.pdb
QB_A38_A37_0.xml
QB_A38_A37_equil.pdb
QB_A38_A37.inpcrd
QB_A38_A37_input.yaml
QB_A38_A37_mdlambda.pdb
QB_A38_A37_min.pdb
QB_A38_A37_npt.pdb
QB_A38_A37_out_merged_nowater.pdb
QB_A38_A37.pdb
QB_A38_A37.prmtop
QB_A38_A37_sys.xml
QB_A38_A37_therm.pdb
run.bat
run.sh
22:41:12 (11940): Library/usr/bin/tar.exe exited; CPU time 0.000000
22:41:12 (11940): 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\26\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\26\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
03:09:54 (11940): C:/Windows/system32/cmd.exe exited; CPU time 16072.296875
03:09:54 (11940): 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: 331091769 bytes.
Dumping objects ->
{3835283} normal block at 0x00000230DC8ACC60, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835272} normal block at 0x00000230DACC6A00, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835261} normal block at 0x00000230DACC6610, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835250} normal block at 0x00000230DACC63E0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835239} normal block at 0x00000230DACC64C0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835208} normal block at 0x00000230DACB7590, 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) : {3835195} normal block at 0x00000230DACBF320, 8 bytes long.
Data: < ÈÚ0 > 00 00 C8 DA 30 02 00 00
{3833959} normal block at 0x00000230DACBEC40, 8 bytes long.
Data: < êÙÚ0 > 20 EA D9 DA 30 02 00 00
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x00000230DACB10C0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x00000230DACB1B20, 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 0x00000230DACC7760, 16 bytes long.
Data: <h~ÌÚ0 > 68 7E CC DA 30 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x00000230DACC7A30, 16 bytes long.
Data: <@~ÌÚ0 > 40 7E CC DA 30 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x00000230DACC1440, 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 0x00000230DACC7710, 16 bytes long.
Data: < ~ÌÚ0 > 18 7E CC DA 30 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x00000230DACC6D60, 16 bytes long.
Data: <ð}ÌÚ0 > F0 7D CC DA 30 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x00000230DACC7A80, 16 bytes long.
Data: <È}ÌÚ0 > C8 7D CC DA 30 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x00000230DACC7120, 16 bytes long.
Data: < }ÌÚ0 > A0 7D CC DA 30 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x00000230DACC67D0, 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 0x00000230DACC76C0, 16 bytes long.
Data: < ËÚ0 > 18 00 CB DA 30 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x00000230DACC0FC0, 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 0x00000230DACC78A0, 16 bytes long.
Data: <ðÿÊÚ0 > F0 FF CA DA 30 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x00000230DACC6D10, 16 bytes long.
Data: <ÈÿÊÚ0 > C8 FF CA DA 30 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x00000230DACC7080, 16 bytes long.
Data: < ÿÊÚ0 > A0 FF CA DA 30 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x00000230DACC6F90, 16 bytes long.
Data: <xÿÊÚ0 > 78 FF CA DA 30 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x00000230DACC72B0, 16 bytes long.
Data: <PÿÊÚ0 > 50 FF CA DA 30 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x00000230DACC7530, 16 bytes long.
Data: <(ÿÊÚ0 > 28 FF CA DA 30 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x00000230DACC0D80, 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 0x00000230DACC79E0, 16 bytes long.
Data: < ÿÊÚ0 > 00 FF CA DA 30 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x00000230DACAFF00, 320 bytes long.
Data: <àyÌÚ0 ÌÚ0 > E0 79 CC DA 30 02 00 00 80 0D CC DA 30 02 00 00
{275} normal block at 0x00000230DACC7990, 16 bytes long.
Data: < }ÌÚ0 > 80 7D CC DA 30 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x00000230DACC7210, 16 bytes long.
Data: <X}ÌÚ0 > 58 7D CC DA 30 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x00000230DACC0CC0, 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 0x00000230DACC6C70, 16 bytes long.
Data: <0}ÌÚ0 > 30 7D CC DA 30 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x00000230DACC0C60, 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 0x00000230DACC6C20, 16 bytes long.
Data: <x|ÌÚ0 > 78 7C CC DA 30 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x00000230DACC6EA0, 16 bytes long.
Data: <P|ÌÚ0 > 50 7C CC DA 30 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x00000230DACC7260, 16 bytes long.
Data: <(|ÌÚ0 > 28 7C CC DA 30 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x00000230DACC6B80, 16 bytes long.
Data: < |ÌÚ0 > 00 7C CC DA 30 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x00000230DACC74E0, 16 bytes long.
Data: <Ø{ÌÚ0 > D8 7B CC DA 30 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x00000230DACC6BD0, 16 bytes long.
Data: <°{ÌÚ0 > B0 7B CC DA 30 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x00000230DACC7670, 16 bytes long.
Data: <0eÌÚ0 > 30 65 CC DA 30 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x00000230DACC6530, 40 bytes long.
Data: <pvÌÚ0 uËÚ0 > 70 76 CC DA 30 02 00 00 90 75 CB DA 30 02 00 00
{261} normal block at 0x00000230DACC77B0, 16 bytes long.
Data: < {ÌÚ0 > 90 7B CC DA 30 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x00000230DACC7030, 16 bytes long.
Data: <h{ÌÚ0 > 68 7B CC DA 30 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x00000230DACC0E40, 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 0x00000230DACC6E50, 16 bytes long.
Data: <@{ÌÚ0 > 40 7B CC DA 30 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x00000230DACC7B40, 992 bytes long.
Data: <PnÌÚ0 @ ÌÚ0 > 50 6E CC DA 30 02 00 00 40 0E CC DA 30 02 00 00
{93} normal block at 0x00000230DACC0720, 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 0x00000230DACBE4C0, 16 bytes long.
Data: <pÈÊÚ0 > 70 C8 CA DA 30 02 00 00 00 00 00 00 00 00 00 00
{91} normal block at 0x00000230DACAC870, 40 bytes long.
Data: <ÀäËÚ0 ÌÚ0 > C0 E4 CB DA 30 02 00 00 20 07 CC DA 30 02 00 00
{70} normal block at 0x00000230DACBF230, 16 bytes long.
Data: < ê¥ ÷ > 80 EA A5 02 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x00000230DACBE470, 16 bytes long.
Data: <@é¥ ÷ > 40 E9 A5 02 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x00000230DACBEEC0, 16 bytes long.
Data: <øW¢ ÷ > F8 57 A2 02 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x00000230DACBECE0, 16 bytes long.
Data: <ØW¢ ÷ > D8 57 A2 02 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x00000230DACBEC90, 16 bytes long.
Data: <P ¢ ÷ > 50 04 A2 02 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x00000230DACBF1E0, 16 bytes long.
Data: <0 ¢ ÷ > 30 04 A2 02 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x00000230DACBF2D0, 16 bytes long.
Data: <à ¢ ÷ > E0 02 A2 02 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x00000230DACBF0A0, 16 bytes long.
Data: < ¢ ÷ > 10 04 A2 02 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x00000230DACBF140, 16 bytes long.
Data: <p ¢ ÷ > 70 04 A2 02 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x00000230DACBED30, 16 bytes long.
Data: < À  ÷ > 18 C0 A0 02 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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