Task 38584264
| Name | JNK1_A31_A38_r3_1-QUICO_ATM_GAFF2_LOMAP_JNK1_3-0-5-RND0849_2 |
| Workunit | 31545384 |
| Created | 16 Dec 2025, 21:19:31 UTC |
| Sent | 16 Dec 2025, 21:19:34 UTC |
| Report deadline | 21 Dec 2025, 21:19:34 UTC |
| Received | 17 Dec 2025, 16:06:19 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 644324 |
| Run time | 11 hours 47 min 6 sec |
| CPU time | 11 hours 11 min 6 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 3,998.32 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 660.59 MB |
| Peak swap size | 2.19 GB |
| Peak disk usage | 3.50 GB |
Stderr output
<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
05:21:59 (18796): wrapper (7.9.26016): starting
05:22:00 (18796): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A31_A38_0.pdb
QB_A31_A38_0.xml
QB_A31_A38_equil.pdb
QB_A31_A38.inpcrd
QB_A31_A38_input.yaml
QB_A31_A38_mdlambda.pdb
QB_A31_A38_min.pdb
QB_A31_A38_npt.pdb
QB_A31_A38_out_merged_nowater.pdb
QB_A31_A38.pdb
QB_A31_A38.prmtop
QB_A31_A38_sys.xml
QB_A31_A38_therm.pdb
run.bat
run.sh
05:22:02 (18796): Library/usr/bin/tar.exe exited; CPU time 0.000000
05:22:02 (18796): 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\2\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\2\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
17:07:16 (18796): C:/Windows/system32/cmd.exe exited; CPU time 40266.890625
17:07:16 (18796): called boinc_finish(0)
0 bytes in 0 Free Blocks.
536 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: 527476939 bytes.
Dumping objects ->
{3835605} normal block at 0x0000022124425010, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835594} normal block at 0x0000022124424AD0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835583} normal block at 0x0000022124424FA0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835572} normal block at 0x0000022124424F30, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835561} normal block at 0x00000221224FA410, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835530} normal block at 0x0000022124389530, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835519} normal block at 0x0000022124427590, 140 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) : {3835515} normal block at 0x00000221224F6700, 8 bytes long.
Data: < #! > 00 00 E7 23 21 02 00 00
{3834750} normal block at 0x0000022124427250, 140 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3834033} normal block at 0x00000221224F6B60, 8 bytes long.
Data: < G.$! > B0 47 2E 24 21 02 00 00
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x00000221224FD9A0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x00000221224EB460, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{290} normal block at 0x0000022122501020, 16 bytes long.
Data: <h(P"! > 68 28 50 22 21 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000022122501610, 16 bytes long.
Data: <@(P"! > 40 28 50 22 21 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x00000221224FBEB0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{287} normal block at 0x00000221225014D0, 16 bytes long.
Data: < (P"! > 18 28 50 22 21 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000022122501750, 16 bytes long.
Data: < 'P"! > F0 27 50 22 21 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x00000221225017F0, 16 bytes long.
Data: < 'P"! > C8 27 50 22 21 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000022122501570, 16 bytes long.
Data: < 'P"! > A0 27 50 22 21 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x00000221224FA020, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{282} normal block at 0x0000022122500FD0, 16 bytes long.
Data: < O"! > E8 B1 4F 22 21 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x00000221224FC210, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{280} normal block at 0x0000022122501F20, 16 bytes long.
Data: < O"! > C0 B1 4F 22 21 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000022122501ED0, 16 bytes long.
Data: < O"! > 98 B1 4F 22 21 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000022122501200, 16 bytes long.
Data: <p O"! > 70 B1 4F 22 21 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000022122501DE0, 16 bytes long.
Data: <H O"! > 48 B1 4F 22 21 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000022122501D90, 16 bytes long.
Data: < O"! > 20 B1 4F 22 21 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000022122501430, 16 bytes long.
Data: < O"! > F8 B0 4F 22 21 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x00000221224FBC70, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{272} normal block at 0x0000022122501E80, 16 bytes long.
Data: < O"! > D0 B0 4F 22 21 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x00000221224FB0D0, 320 bytes long.
Data: < P"! p O"! > 80 1E 50 22 21 02 00 00 70 BC 4F 22 21 02 00 00
{270} normal block at 0x0000022122501480, 16 bytes long.
Data: < 'P"! > 80 27 50 22 21 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000022122501930, 16 bytes long.
Data: <X'P"! > 58 27 50 22 21 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x00000221224FC0F0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{267} normal block at 0x00000221225018E0, 16 bytes long.
Data: <0'P"! > 30 27 50 22 21 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x00000221224FBA30, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{265} normal block at 0x0000022122501C50, 16 bytes long.
Data: <x&P"! > 78 26 50 22 21 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000022122501A20, 16 bytes long.
Data: <P&P"! > 50 26 50 22 21 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x00000221225012F0, 16 bytes long.
Data: <(&P"! > 28 26 50 22 21 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000022122501160, 16 bytes long.
Data: < &P"! > 00 26 50 22 21 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000022122501BB0, 16 bytes long.
Data: < %P"! > D8 25 50 22 21 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x00000221225015C0, 16 bytes long.
Data: < %P"! > B0 25 50 22 21 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x0000022122501D40, 16 bytes long.
Data: <` O"! > 60 A5 4F 22 21 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x00000221224FA560, 40 bytes long.
Data: <@ P"! 0 8$! > 40 1D 50 22 21 02 00 00 30 95 38 24 21 02 00 00
{256} normal block at 0x00000221225016B0, 16 bytes long.
Data: < %P"! > 90 25 50 22 21 02 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x0000022122501390, 16 bytes long.
Data: <h%P"! > 68 25 50 22 21 02 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x00000221224FBFD0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{253} normal block at 0x00000221225013E0, 16 bytes long.
Data: <@%P"! > 40 25 50 22 21 02 00 00 00 00 00 00 00 00 00 00
{252} normal block at 0x0000022122502540, 992 bytes long.
Data: < P"! O"! > E0 13 50 22 21 02 00 00 D0 BF 4F 22 21 02 00 00
{88} normal block at 0x00000221224FB790, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{87} normal block at 0x00000221224F66B0, 16 bytes long.
Data: < O"! > 90 A0 4F 22 21 02 00 00 00 00 00 00 00 00 00 00
{86} normal block at 0x00000221224FA090, 40 bytes long.
Data: < fO"! O"! > B0 66 4F 22 21 02 00 00 90 B7 4F 22 21 02 00 00
{63} normal block at 0x00000221224F6660, 16 bytes long.
Data: < h > 80 EA 68 ED F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x00000221224F6980, 16 bytes long.
Data: <@ h > 40 E9 68 ED F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x00000221224F5D50, 16 bytes long.
Data: < We > F8 57 65 ED F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x00000221224F65C0, 16 bytes long.
Data: < We > D8 57 65 ED F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x00000221224F6340, 16 bytes long.
Data: <P e > 50 04 65 ED F6 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x00000221224F6C50, 16 bytes long.
Data: <0 e > 30 04 65 ED F6 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x00000221224F67F0, 16 bytes long.
Data: < e > E0 02 65 ED F6 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x00000221224F6B10, 16 bytes long.
Data: < e > 10 04 65 ED F6 7F 00 00 00 00 00 00 00 00 00 00
{55} normal block at 0x00000221224F6160, 16 bytes long.
Data: <p e > 70 04 65 ED F6 7F 00 00 00 00 00 00 00 00 00 00
{54} normal block at 0x00000221224F67A0, 16 bytes long.
Data: < c > 18 C0 63 ED F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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