Task 38580994

Name JNK1_A09_A37_r0_1-QUICO_ATM_GAFF2_LOMAP_JNK1_3-1-5-RND2305_0
Workunit 31545520
Created 12 Dec 2025, 10:22:46 UTC
Sent 12 Dec 2025, 10:22:49 UTC
Report deadline 17 Dec 2025, 10:22:49 UTC
Received 12 Dec 2025, 14:25:19 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 632099
Run time 4 hours 2 min 30 sec
CPU time 4 hours 10 min 44 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 30,034.53 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 661.76 MB
Peak swap size 12.92 GB
Peak disk usage 3.55 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
11:28:38 (12504): wrapper (7.9.26016): starting
11:28:38 (12504): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A09_A37_0.pdb
QB_A09_A37_0.xml
QB_A09_A37_equil.pdb
QB_A09_A37.inpcrd
QB_A09_A37_input.yaml
QB_A09_A37_mdlambda.pdb
QB_A09_A37_min.pdb
QB_A09_A37_npt.pdb
QB_A09_A37_out_merged_nowater.pdb
QB_A09_A37.pdb
QB_A09_A37.prmtop
QB_A09_A37_sys.xml
QB_A09_A37_therm.pdb
run.bat
run.sh
11:28:40 (12504): Library/usr/bin/tar.exe exited; CPU time 0.000000
11:28:40 (12504): 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
15:24:52 (12504): C:/Windows/system32/cmd.exe exited; CPU time 15044.015625
15:24:52 (12504): called boinc_finish(0)
0 bytes in 0 Free Blocks.
576 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: 186974469 bytes.
Dumping objects ->
{3835329} normal block at 0x0000017C69B10CA0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835318} normal block at 0x0000017C69B10840, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835307} normal block at 0x0000017C69B107D0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835296} normal block at 0x0000017C69B10AE0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835285} normal block at 0x0000017C69B11100, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835254} normal block at 0x0000017C69BBB0B0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835243} normal block at 0x0000017C67F89B60, 160 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) : {3835240} normal block at 0x0000017C67F26F90, 8 bytes long.
 Data: <  &#235;g|   > 00 00 EB 67 7C 01 00 00 
{3834598} normal block at 0x0000017C67F89FC0, 160 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833971} normal block at 0x0000017C67F272B0, 8 bytes long.
 Data: <&#176;h&#193;i|   > B0 68 C1 69 7C 01 00 00 
..\zip\boinc_zip.cpp(122) : {317} normal block at 0x0000017C67F31410, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x0000017C67F1AD80, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{301} normal block at 0x0000017C67F333A0, 16 bytes long.
 Data: <8;&#243;g|           > 38 3B F3 67 7C 01 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x0000017C67F33080, 16 bytes long.
 Data: < ;&#243;g|           > 10 3B F3 67 7C 01 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x0000017C67F2CE70, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{298} normal block at 0x0000017C67F330D0, 16 bytes long.
 Data: <&#232;:&#243;g|           > E8 3A F3 67 7C 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000017C67F32F90, 16 bytes long.
 Data: <&#192;:&#243;g|           > C0 3A F3 67 7C 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000017C67F32B80, 16 bytes long.
 Data: < :&#243;g|           > 98 3A F3 67 7C 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000017C67F33030, 16 bytes long.
 Data: <p:&#243;g|           > 70 3A F3 67 7C 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000017C67F2B5E0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{293} normal block at 0x0000017C67F33300, 16 bytes long.
 Data: <&#248;&#189;&#241;g|           > F8 BD F1 67 7C 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000017C67F2DC50, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{291} normal block at 0x0000017C67F32E50, 16 bytes long.
 Data: <&#208;&#189;&#241;g|           > D0 BD F1 67 7C 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000017C67F33350, 16 bytes long.
 Data: <&#168;&#189;&#241;g|           > A8 BD F1 67 7C 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000017C67F329F0, 16 bytes long.
 Data: < &#189;&#241;g|           > 80 BD F1 67 7C 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000017C67F32FE0, 16 bytes long.
 Data: <X&#189;&#241;g|           > 58 BD F1 67 7C 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000017C67F324F0, 16 bytes long.
 Data: <0&#189;&#241;g|           > 30 BD F1 67 7C 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000017C67F32680, 16 bytes long.
 Data: < &#189;&#241;g|           > 08 BD F1 67 7C 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000017C67F2D650, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{283} normal block at 0x0000017C67F32E00, 16 bytes long.
 Data: <&#224;&#188;&#241;g|           > E0 BC F1 67 7C 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000017C67F1BCE0, 320 bytes long.
 Data: < .&#243;g|   P&#214;&#242;g|   > 00 2E F3 67 7C 01 00 00 50 D6 F2 67 7C 01 00 00 
{281} normal block at 0x0000017C67F329A0, 16 bytes long.
 Data: <P:&#243;g|           > 50 3A F3 67 7C 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000017C67F33260, 16 bytes long.
 Data: <(:&#243;g|           > 28 3A F3 67 7C 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000017C67F2DB90, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{278} normal block at 0x0000017C67F327C0, 16 bytes long.
 Data: < :&#243;g|           > 00 3A F3 67 7C 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000017C67F2D290, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{276} normal block at 0x0000017C67F33210, 16 bytes long.
 Data: <H9&#243;g|           > 48 39 F3 67 7C 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000017C67F32DB0, 16 bytes long.
 Data: < 9&#243;g|           > 20 39 F3 67 7C 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000017C67F32EF0, 16 bytes long.
 Data: <&#248;8&#243;g|           > F8 38 F3 67 7C 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000017C67F32D10, 16 bytes long.
 Data: <&#208;8&#243;g|           > D0 38 F3 67 7C 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000017C67F325E0, 16 bytes long.
 Data: <&#168;8&#243;g|           > A8 38 F3 67 7C 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000017C67F32770, 16 bytes long.
 Data: < 8&#243;g|           > 80 38 F3 67 7C 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000017C67F32CC0, 16 bytes long.
 Data: <p&#181;&#242;g|           > 70 B5 F2 67 7C 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000017C67F2B570, 40 bytes long.
 Data: <&#192;,&#243;g|   &#176;&#176;&#187;i|   > C0 2C F3 67 7C 01 00 00 B0 B0 BB 69 7C 01 00 00 
{267} normal block at 0x0000017C67F32EA0, 16 bytes long.
 Data: <`8&#243;g|           > 60 38 F3 67 7C 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000017C67F32C70, 16 bytes long.
 Data: <88&#243;g|           > 38 38 F3 67 7C 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000017C67F2DA10, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{264} normal block at 0x0000017C67F32C20, 16 bytes long.
 Data: < 8&#243;g|           > 10 38 F3 67 7C 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000017C67F33810, 992 bytes long.
 Data: < ,&#243;g|    &#218;&#242;g|   > 20 2C F3 67 7C 01 00 00 10 DA F2 67 7C 01 00 00 
{99} normal block at 0x0000017C67F2D230, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{98} normal block at 0x0000017C67F27620, 16 bytes long.
 Data: < &#188;&#242;g|           > 00 BC F2 67 7C 01 00 00 00 00 00 00 00 00 00 00 
{97} normal block at 0x0000017C67F2BC00, 40 bytes long.
 Data: < v&#242;g|   0&#210;&#242;g|   > 20 76 F2 67 7C 01 00 00 30 D2 F2 67 7C 01 00 00 
{76} normal block at 0x0000017C67F26D60, 16 bytes long.
 Data: < &#234;&#132;&#248;&#246;           > 80 EA 84 F8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x0000017C67F27490, 16 bytes long.
 Data: <@&#233;&#132;&#248;&#246;           > 40 E9 84 F8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x0000017C67F26EA0, 16 bytes long.
 Data: <&#248;W &#248;&#246;           > F8 57 81 F8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x0000017C67F274E0, 16 bytes long.
 Data: <&#216;W &#248;&#246;           > D8 57 81 F8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000017C67F26EF0, 16 bytes long.
 Data: <P  &#248;&#246;           > 50 04 81 F8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000017C67F26D10, 16 bytes long.
 Data: <0  &#248;&#246;           > 30 04 81 F8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000017C67F275D0, 16 bytes long.
 Data: <&#224;  &#248;&#246;           > E0 02 81 F8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000017C67F26720, 16 bytes long.
 Data: <   &#248;&#246;           > 10 04 81 F8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000017C67F270D0, 16 bytes long.
 Data: <p  &#248;&#246;           > 70 04 81 F8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000017C67F26CC0, 16 bytes long.
 Data: < &#192; &#248;&#246;           > 18 C0 7F F8 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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