Task 38583843

Name JNK1_A14_A09_r0_1-QUICO_ATM_GAFF2_LOMAP_JNK1_3-3-5-RND6984_0
Workunit 31547863
Created 14 Dec 2025, 19:32:17 UTC
Sent 14 Dec 2025, 19:32:19 UTC
Report deadline 19 Dec 2025, 19:32:19 UTC
Received 15 Dec 2025, 0:15:16 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 521288
Run time 4 hours 26 min 22 sec
CPU time 4 hours 26 min 22 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 30,555.96 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 648.07 MB
Peak swap size 9.98 GB
Peak disk usage 3.57 GB

Stderr output

<core_client_version>8.0.4</core_client_version>
<![CDATA[
<stderr_txt>
20:48:32 (27632): wrapper (7.9.26016): starting
20:48:32 (27632): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A14_A09_0.pdb
QB_A14_A09_0.xml
QB_A14_A09_equil.pdb
QB_A14_A09.inpcrd
QB_A14_A09_input.yaml
QB_A14_A09_mdlambda.pdb
QB_A14_A09_min.pdb
QB_A14_A09_npt.pdb
QB_A14_A09.pdb
QB_A14_A09.prmtop
QB_A14_A09_sys.xml
QB_A14_A09_therm.pdb
run.bat
run.sh
20:48:34 (27632): Library/usr/bin/tar.exe exited; CPU time 0.000000
20:48:34 (27632): 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 'X:\BOINC_Data\02_9002\slots\0\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 'X:\BOINC_Data\02_9002\slots\0\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
01:10:54 (27632): C:/Windows/system32/cmd.exe exited; CPU time 15982.500000
01:10:54 (27632): called boinc_finish(0)
0 bytes in 0 Free Blocks.
646 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: 275579143 bytes.
Dumping objects ->
{3835651} normal block at 0x0000023E5A30E1F0, 48 bytes long.
 Data: <PATH=X:\BOINC_DA> 50 41 54 48 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835640} normal block at 0x0000023E5A30DBD0, 48 bytes long.
 Data: <HOME=X:\BOINC_DA> 48 4F 4D 45 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835629} normal block at 0x0000023E58495750, 48 bytes long.
 Data: <TMP=X:\BOINC_DAT> 54 4D 50 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 54 
{3835618} normal block at 0x0000023E58495670, 48 bytes long.
 Data: <TEMP=X:\BOINC_DA> 54 45 4D 50 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835607} normal block at 0x0000023E58495600, 48 bytes long.
 Data: <TMPDIR=X:\BOINC_> 54 4D 50 44 49 52 3D 58 3A 5C 42 4F 49 4E 43 5F 
{3835576} normal block at 0x0000023E5A35B130, 64 bytes long.
 Data: <PATH=X:\BOINC_DA> 50 41 54 48 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835565} normal block at 0x0000023E5A369E10, 195 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) : {3835562} normal block at 0x0000023E5848B2F0, 8 bytes long.
 Data: <  &#166;X>   > 00 00 A6 58 3E 02 00 00 
{3834735} normal block at 0x0000023E5A368C10, 195 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833957} normal block at 0x0000023E5848B5C0, 8 bytes long.
 Data: < &#218;GX>   > 90 DA 47 58 3E 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000023E58480C00, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000023E584823F0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x0000023E584962F0, 16 bytes long.
 Data: <HoIX>           > 48 6F 49 58 3E 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000023E58496B10, 16 bytes long.
 Data: < oIX>           > 20 6F 49 58 3E 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000023E58490350, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x0000023E58495E40, 16 bytes long.
 Data: <&#248;nIX>           > F8 6E 49 58 3E 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000023E58495DF0, 16 bytes long.
 Data: <&#208;nIX>           > D0 6E 49 58 3E 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000023E58496930, 16 bytes long.
 Data: <&#168;nIX>           > A8 6E 49 58 3E 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000023E584968E0, 16 bytes long.
 Data: < nIX>           > 80 6E 49 58 3E 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000023E58495130, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x0000023E58495C60, 16 bytes long.
 Data: <&#200; HX>           > C8 0A 48 58 3E 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000023E5848FE10, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x0000023E58495D50, 16 bytes long.
 Data: <&#160; HX>           > A0 0A 48 58 3E 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000023E58496480, 16 bytes long.
 Data: <x HX>           > 78 0A 48 58 3E 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000023E58496AC0, 16 bytes long.
 Data: <P HX>           > 50 0A 48 58 3E 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000023E58496BB0, 16 bytes long.
 Data: <( HX>           > 28 0A 48 58 3E 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000023E58496840, 16 bytes long.
 Data: <  HX>           > 00 0A 48 58 3E 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000023E58496160, 16 bytes long.
 Data: <&#216;	HX>           > D8 09 48 58 3E 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000023E58490410, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x0000023E584967F0, 16 bytes long.
 Data: <&#176;	HX>           > B0 09 48 58 3E 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000023E584809B0, 320 bytes long.
 Data: <&#240;gIX>     IX>   > F0 67 49 58 3E 02 00 00 10 04 49 58 3E 02 00 00 
{274} normal block at 0x0000023E58496070, 16 bytes long.
 Data: <`nIX>           > 60 6E 49 58 3E 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000023E58496890, 16 bytes long.
 Data: <8nIX>           > 38 6E 49 58 3E 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000023E5848F9F0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x0000023E58495D00, 16 bytes long.
 Data: < nIX>           > 10 6E 49 58 3E 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000023E58490710, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x0000023E58495CB0, 16 bytes long.
 Data: <XmIX>           > 58 6D 49 58 3E 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000023E58495DA0, 16 bytes long.
 Data: <0mIX>           > 30 6D 49 58 3E 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000023E58496A20, 16 bytes long.
 Data: < mIX>           > 08 6D 49 58 3E 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000023E58496980, 16 bytes long.
 Data: <&#224;lIX>           > E0 6C 49 58 3E 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000023E58496A70, 16 bytes long.
 Data: <&#184;lIX>           > B8 6C 49 58 3E 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000023E58496610, 16 bytes long.
 Data: < lIX>           > 90 6C 49 58 3E 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000023E584966B0, 16 bytes long.
 Data: < UIX>           > 90 55 49 58 3E 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000023E58495590, 40 bytes long.
 Data: <&#176;fIX>   0&#177;5Z>   > B0 66 49 58 3E 02 00 00 30 B1 35 5A 3E 02 00 00 
{260} normal block at 0x0000023E58496020, 16 bytes long.
 Data: <plIX>           > 70 6C 49 58 3E 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000023E58495FD0, 16 bytes long.
 Data: <HlIX>           > 48 6C 49 58 3E 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000023E5848FE70, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x0000023E58496110, 16 bytes long.
 Data: < lIX>           > 20 6C 49 58 3E 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000023E58496C20, 992 bytes long.
 Data: < aIX>   p&#254;HX>   > 10 61 49 58 3E 02 00 00 70 FE 48 58 3E 02 00 00 
{92} normal block at 0x0000023E58490110, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x0000023E5848B2A0, 16 bytes long.
 Data: <&#176;&#230;GX>           > B0 E6 47 58 3E 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x0000023E5847E6B0, 40 bytes long.
 Data: <&#160;&#178;HX>     IX>   > A0 B2 48 58 3E 02 00 00 10 01 49 58 3E 02 00 00 
{69} normal block at 0x0000023E5848B480, 16 bytes long.
 Data: < &#234;" &#247;           > 80 EA 22 07 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000023E5848B570, 16 bytes long.
 Data: <@&#233;" &#247;           > 40 E9 22 07 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000023E5848ACB0, 16 bytes long.
 Data: <&#248;W  &#247;           > F8 57 1F 07 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000023E5848AC60, 16 bytes long.
 Data: <&#216;W  &#247;           > D8 57 1F 07 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000023E5848B020, 16 bytes long.
 Data: <P   &#247;           > 50 04 1F 07 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000023E5848B520, 16 bytes long.
 Data: <0   &#247;           > 30 04 1F 07 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000023E5848B250, 16 bytes long.
 Data: <&#224;   &#247;           > E0 02 1F 07 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000023E5848B750, 16 bytes long.
 Data: <    &#247;           > 10 04 1F 07 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000023E5848AAD0, 16 bytes long.
 Data: <p   &#247;           > 70 04 1F 07 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000023E5848AFD0, 16 bytes long.
 Data: < &#192;  &#247;           > 18 C0 1D 07 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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