Task 38584710
| Name | JNK1_A27_A38_r1_1-QUICO_ATM_GAFF2_LOMAP_JNK1_3-3-5-RND6968_0 |
| Workunit | 31548240 |
| Created | 17 Dec 2025, 21:50:02 UTC |
| Sent | 17 Dec 2025, 21:50:06 UTC |
| Report deadline | 22 Dec 2025, 21:50:06 UTC |
| Received | 18 Dec 2025, 14:37:26 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 441672 |
| Run time | 15 hours 4 min 47 sec |
| CPU time | 15 hours 0 min 7 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 2,241.17 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 602.61 MB |
| Peak swap size | 2.18 GB |
| Peak disk usage | 3.57 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
15:01:54 (22684): wrapper (7.9.26016): starting
15:01:54 (22684): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A38_0.pdb
QB_A27_A38_0.xml
QB_A27_A38_equil.pdb
QB_A27_A38.inpcrd
QB_A27_A38_input.yaml
QB_A27_A38_mdlambda.pdb
QB_A27_A38_min.pdb
QB_A27_A38_npt.pdb
QB_A27_A38_out_merged_nowater.pdb
QB_A27_A38.pdb
QB_A27_A38.prmtop
QB_A27_A38_sys.xml
QB_A27_A38_therm.pdb
run.bat
run.sh
15:01:59 (22684): Library/usr/bin/tar.exe exited; CPU time 0.109375
15:01:59 (22684): 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\7\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\7\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
07:32:37 (22684): C:/Windows/system32/cmd.exe exited; CPU time 54007.796875
07:32:37 (22684): called boinc_finish(0)
0 bytes in 0 Free Blocks.
546 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: 936974431 bytes.
Dumping objects ->
{3835270} normal block at 0x000001E3FB1F5090, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835259} normal block at 0x000001E3FB1F55D0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835248} normal block at 0x000001E3FB1F5410, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835237} normal block at 0x000001E3FB1F54F0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835226} normal block at 0x000001E3FB1F5640, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835195} normal block at 0x000001E3FCD68B00, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835184} normal block at 0x000001E3FB24E570, 145 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) : {3835181} normal block at 0x000001E3FB1EDFA0, 8 bytes long.
Data: < ®üã > 00 00 AE FC E3 01 00 00
{3834567} normal block at 0x000001E3FB24D940, 145 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833961} normal block at 0x000001E3FB1EE270, 8 bytes long.
Data: <àµ!ûã > E0 B5 21 FB E3 01 00 00
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000001E3FB1E2190, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x000001E3FB1DF320, 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 0x000001E3FB1F6270, 16 bytes long.
Data: < o ûã > 18 6F 1F FB E3 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001E3FB1F5FF0, 16 bytes long.
Data: <ðn ûã > F0 6E 1F FB E3 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001E3FB1F0100, 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 0x000001E3FB1F5FA0, 16 bytes long.
Data: <Èn ûã > C8 6E 1F FB E3 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001E3FB1F64A0, 16 bytes long.
Data: < n ûã > A0 6E 1F FB E3 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001E3FB1F5E60, 16 bytes long.
Data: <xn ûã > 78 6E 1F FB E3 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001E3FB1F6220, 16 bytes long.
Data: <Pn ûã > 50 6E 1F FB E3 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001E3FB1F52C0, 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 0x000001E3FB1F6950, 16 bytes long.
Data: <Ø ûã > D8 18 1E FB E3 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001E3FB1EF980, 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 0x000001E3FB1F6810, 16 bytes long.
Data: <° ûã > B0 18 1E FB E3 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001E3FB1F65E0, 16 bytes long.
Data: < ûã > 88 18 1E FB E3 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001E3FB1F5E10, 16 bytes long.
Data: <` ûã > 60 18 1E FB E3 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001E3FB1F6310, 16 bytes long.
Data: <8 ûã > 38 18 1E FB E3 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001E3FB1F6590, 16 bytes long.
Data: < ûã > 10 18 1E FB E3 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001E3FB1F6130, 16 bytes long.
Data: <è ûã > E8 17 1E FB E3 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001E3FB1F0340, 32 bytes long.
Data: <CUDA_DEVICE=1 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 31 00 50 55
{278} normal block at 0x000001E3FB1F6090, 16 bytes long.
Data: <À ûã > C0 17 1E FB E3 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001E3FB1E17C0, 320 bytes long.
Data: < ` ûã @ ûã > 90 60 1F FB E3 01 00 00 40 03 1F FB E3 01 00 00
{276} normal block at 0x000001E3FB1F69A0, 16 bytes long.
Data: <0n ûã > 30 6E 1F FB E3 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001E3FB1F6860, 16 bytes long.
Data: < n ûã > 08 6E 1F FB E3 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001E3FB1EFE00, 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 0x000001E3FB1F5DC0, 16 bytes long.
Data: <àm ûã > E0 6D 1F FB E3 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001E3FB1EFFE0, 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 0x000001E3FB1F5F50, 16 bytes long.
Data: <(m ûã > 28 6D 1F FB E3 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001E3FB1F6B80, 16 bytes long.
Data: < m ûã > 00 6D 1F FB E3 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001E3FB1F5D70, 16 bytes long.
Data: <Øl ûã > D8 6C 1F FB E3 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001E3FB1F5D20, 16 bytes long.
Data: <°l ûã > B0 6C 1F FB E3 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001E3FB1F60E0, 16 bytes long.
Data: < l ûã > 88 6C 1F FB E3 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001E3FB1F63B0, 16 bytes long.
Data: <`l ûã > 60 6C 1F FB E3 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001E3FB1F6900, 16 bytes long.
Data: <àQ ûã > E0 51 1F FB E3 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001E3FB1F51E0, 40 bytes long.
Data: < i ûã ‹Öüã > 00 69 1F FB E3 01 00 00 00 8B D6 FC E3 01 00 00
{262} normal block at 0x000001E3FB1F5CD0, 16 bytes long.
Data: <@l ûã > 40 6C 1F FB E3 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001E3FB1F61D0, 16 bytes long.
Data: < l ûã > 18 6C 1F FB E3 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001E3FB1EFF80, 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 0x000001E3FB1F5F00, 16 bytes long.
Data: <ðk ûã > F0 6B 1F FB E3 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001E3FB1F6BF0, 992 bytes long.
Data: < _ ûã ÿ ûã > 00 5F 1F FB E3 01 00 00 80 FF 1E FB E3 01 00 00
{94} normal block at 0x000001E3FB1EFF20, 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 0x000001E3FB1EE3B0, 16 bytes long.
Data: < Æ ûã > 80 C6 1D FB E3 01 00 00 00 00 00 00 00 00 00 00
{92} normal block at 0x000001E3FB1DC680, 40 bytes long.
Data: <°ã ûã ÿ ûã > B0 E3 1E FB E3 01 00 00 20 FF 1E FB E3 01 00 00
{71} normal block at 0x000001E3FB1EE360, 16 bytes long.
Data: < ê5µ÷ > 80 EA 35 B5 F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001E3FB1EE220, 16 bytes long.
Data: <@é5µ÷ > 40 E9 35 B5 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001E3FB1EE090, 16 bytes long.
Data: <øW2µ÷ > F8 57 32 B5 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001E3FB1EDCD0, 16 bytes long.
Data: <ØW2µ÷ > D8 57 32 B5 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001E3FB1ED4B0, 16 bytes long.
Data: <P 2µ÷ > 50 04 32 B5 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001E3FB1EDFF0, 16 bytes long.
Data: <0 2µ÷ > 30 04 32 B5 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001E3FB1ED7D0, 16 bytes long.
Data: <à 2µ÷ > E0 02 32 B5 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001E3FB1ED690, 16 bytes long.
Data: < 2µ÷ > 10 04 32 B5 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001E3FB1EE400, 16 bytes long.
Data: <p 2µ÷ > 70 04 32 B5 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001E3FB1ED780, 16 bytes long.
Data: < À0µ÷ > 18 C0 30 B5 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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