Task 38580370

Name JNK1_A24_A37_r1_1-QUICO_ATM_GAFF2_LOMAP_JNK1_2-0-5-RND5800_0
Workunit 31545207
Created 11 Dec 2025, 14:30:19 UTC
Sent 11 Dec 2025, 14:30:25 UTC
Report deadline 16 Dec 2025, 14:30:25 UTC
Received 17 Dec 2025, 20:46:06 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 525469
Run time 2 days 16 hours 48 min 30 sec
CPU time 2 days 4 hours 28 min 49 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 8,881.70 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 689.82 MB
Peak swap size 6.80 GB
Peak disk usage 3.50 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
02:19:06 (3364): wrapper (7.9.26016): starting
02:19:06 (3364): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A24_A37_0.pdb
QB_A24_A37_0.xml
QB_A24_A37_equil.pdb
QB_A24_A37.inpcrd
QB_A24_A37_input.yaml
QB_A24_A37_mdlambda.pdb
QB_A24_A37_min.pdb
QB_A24_A37_npt.pdb
QB_A24_A37_out_merged_nowater.pdb
QB_A24_A37.pdb
QB_A24_A37.prmtop
QB_A24_A37_sys.xml
QB_A24_A37_therm.pdb
run.bat
run.sh
02:19:09 (3364): Library/usr/bin/tar.exe exited; CPU time 0.015625
02:19:09 (3364): 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\16\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\16\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
19:38:03 (3364): C:/Windows/system32/cmd.exe exited; CPU time 188929.343750
19:38:03 (3364): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 3742604957 bytes.
Dumping objects ->
{3835468} normal block at 0x00000182903DDF60, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835457} normal block at 0x00000182903DE0B0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835446} normal block at 0x00000182903DD710, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835435} normal block at 0x000001828E7C5720, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835424} normal block at 0x000001828E7C56B0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835393} normal block at 0x000001829042B2B0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835382} normal block at 0x000001829043F2C0, 102 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) : {3835379} normal block at 0x000001828E7BE010, 8 bytes long.
 Data: <  # &#130;   > 00 00 23 90 82 01 00 00 
{3834659} normal block at 0x000001829043EC90, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833967} normal block at 0x000001828E7BD9D0, 8 bytes long.
 Data: <PZK &#130;   > 50 5A 4B 90 82 01 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x000001828E7B1020, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000001828E7B1FD0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{299} normal block at 0x000001828E7C6B20, 16 bytes long.
 Data: <&#248;o|&#142;&#130;           > F8 6F 7C 8E 82 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001828E7C6AD0, 16 bytes long.
 Data: <&#208;o|&#142;&#130;           > D0 6F 7C 8E 82 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001828E7BFD90, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{296} normal block at 0x000001828E7C6BC0, 16 bytes long.
 Data: <&#168;o|&#142;&#130;           > A8 6F 7C 8E 82 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001828E7C6170, 16 bytes long.
 Data: < o|&#142;&#130;           > 80 6F 7C 8E 82 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001828E7C6990, 16 bytes long.
 Data: <Xo|&#142;&#130;           > 58 6F 7C 8E 82 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001828E7C6490, 16 bytes long.
 Data: <0o|&#142;&#130;           > 30 6F 7C 8E 82 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001828E7C53A0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{291} normal block at 0x000001828E7C5DB0, 16 bytes long.
 Data: <( {&#142;&#130;           > 28 0B 7B 8E 82 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001828E7C0690, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{289} normal block at 0x000001828E7C6940, 16 bytes long.
 Data: <  {&#142;&#130;           > 00 0B 7B 8E 82 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001828E7C6A80, 16 bytes long.
 Data: <&#216; {&#142;&#130;           > D8 0A 7B 8E 82 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001828E7C6A30, 16 bytes long.
 Data: <&#176; {&#142;&#130;           > B0 0A 7B 8E 82 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001828E7C68F0, 16 bytes long.
 Data: <  {&#142;&#130;           > 88 0A 7B 8E 82 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001828E7C6760, 16 bytes long.
 Data: <` {&#142;&#130;           > 60 0A 7B 8E 82 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001828E7C6440, 16 bytes long.
 Data: <8 {&#142;&#130;           > 38 0A 7B 8E 82 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001828E7C04B0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{281} normal block at 0x000001828E7C63F0, 16 bytes long.
 Data: <  {&#142;&#130;           > 10 0A 7B 8E 82 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001828E7B0A10, 320 bytes long.
 Data: <&#240;c|&#142;&#130;   &#176; |&#142;&#130;   > F0 63 7C 8E 82 01 00 00 B0 04 7C 8E 82 01 00 00 
{279} normal block at 0x000001828E7C63A0, 16 bytes long.
 Data: < o|&#142;&#130;           > 10 6F 7C 8E 82 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001828E7C68A0, 16 bytes long.
 Data: <&#232;n|&#142;&#130;           > E8 6E 7C 8E 82 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001828E7BFB50, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{276} normal block at 0x000001828E7C6080, 16 bytes long.
 Data: <&#192;n|&#142;&#130;           > C0 6E 7C 8E 82 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001828E7C0450, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{274} normal block at 0x000001828E7C6710, 16 bytes long.
 Data: < n|&#142;&#130;           > 08 6E 7C 8E 82 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001828E7C6850, 16 bytes long.
 Data: <&#224;m|&#142;&#130;           > E0 6D 7C 8E 82 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001828E7C6800, 16 bytes long.
 Data: <&#184;m|&#142;&#130;           > B8 6D 7C 8E 82 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001828E7C6120, 16 bytes long.
 Data: < m|&#142;&#130;           > 90 6D 7C 8E 82 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001828E7C60D0, 16 bytes long.
 Data: <hm|&#142;&#130;           > 68 6D 7C 8E 82 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001828E7C67B0, 16 bytes long.
 Data: <@m|&#142;&#130;           > 40 6D 7C 8E 82 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001828E7C6C10, 16 bytes long.
 Data: < W|&#142;&#130;           > 90 57 7C 8E 82 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001828E7C5790, 40 bytes long.
 Data: < l|&#142;&#130;   &#176;&#178;B &#130;   > 10 6C 7C 8E 82 01 00 00 B0 B2 42 90 82 01 00 00 
{265} normal block at 0x000001828E7C66C0, 16 bytes long.
 Data: < m|&#142;&#130;           > 20 6D 7C 8E 82 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001828E7C6670, 16 bytes long.
 Data: <&#248;l|&#142;&#130;           > F8 6C 7C 8E 82 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001828E7C0570, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{262} normal block at 0x000001828E7C6B70, 16 bytes long.
 Data: <&#208;l|&#142;&#130;           > D0 6C 7C 8E 82 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001828E7C6CD0, 992 bytes long.
 Data: <pk|&#142;&#130;   p |&#142;&#130;   > 70 6B 7C 8E 82 01 00 00 70 05 7C 8E 82 01 00 00 
{97} normal block at 0x000001828E7C03F0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{96} normal block at 0x000001828E7BE380, 16 bytes long.
 Data: < Q|&#142;&#130;           > 00 51 7C 8E 82 01 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x000001828E7C5100, 40 bytes long.
 Data: < &#227;{&#142;&#130;   &#240; |&#142;&#130;   > 80 E3 7B 8E 82 01 00 00 F0 03 7C 8E 82 01 00 00 
{74} normal block at 0x000001828E7BDFC0, 16 bytes long.
 Data: < &#234;&#219;o&#246;           > 80 EA DB 6F F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000001828E7BD930, 16 bytes long.
 Data: <@&#233;&#219;o&#246;           > 40 E9 DB 6F F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001828E7BE510, 16 bytes long.
 Data: <&#248;W&#216;o&#246;           > F8 57 D8 6F F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001828E7BE470, 16 bytes long.
 Data: <&#216;W&#216;o&#246;           > D8 57 D8 6F F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001828E7BE330, 16 bytes long.
 Data: <P &#216;o&#246;           > 50 04 D8 6F F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001828E7BD890, 16 bytes long.
 Data: <0 &#216;o&#246;           > 30 04 D8 6F F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001828E7BE240, 16 bytes long.
 Data: <&#224; &#216;o&#246;           > E0 02 D8 6F F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001828E7BD7F0, 16 bytes long.
 Data: <  &#216;o&#246;           > 10 04 D8 6F F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001828E7BDF70, 16 bytes long.
 Data: <p &#216;o&#246;           > 70 04 D8 6F F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001828E7BDD40, 16 bytes long.
 Data: < &#192;&#214;o&#246;           > 18 C0 D6 6F F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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