Task 38580905

Name JNK1_A27_A38_r1_1-QUICO_ATM_GAFF2_LOMAP_JNK1_3-1-5-RND6968_0
Workunit 31545483
Created 12 Dec 2025, 5:18:36 UTC
Sent 12 Dec 2025, 5:18:37 UTC
Report deadline 17 Dec 2025, 5:18:37 UTC
Received 17 Dec 2025, 17:11:12 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 477993
Run time 13 hours 20 min 35 sec
CPU time 12 hours 8 min 46 sec
Validate state Task was reported too late to validate
Credit 0.00
Device peak FLOPS 11,883.63 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 626.47 MB
Peak swap size 5.28 GB
Peak disk usage 3.87 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
17:12:32 (7888): wrapper (7.9.26016): starting
17:12:32 (7888): 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
17:12:38 (7888): Library/usr/bin/tar.exe exited; CPU time 0.015625
17:12:38 (7888): 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\12\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\12\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
06:33:53 (7888): C:/Windows/system32/cmd.exe exited; CPU time 43726.109375
06:33:53 (7888): called boinc_finish(0)
0 bytes in 0 Free Blocks.
538 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: 760688199 bytes.
Dumping objects ->
{3835228} normal block at 0x00000193AA4F3F50, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835217} normal block at 0x00000193AA4F3540, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835206} normal block at 0x00000193AA4F3EE0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835195} normal block at 0x00000193AA4F3850, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835184} normal block at 0x00000193AA4F39A0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835153} normal block at 0x00000193A882A680, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835142} normal block at 0x00000193A885E020, 141 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) : {3835139} normal block at 0x00000193A87FDF10, 8 bytes long.
 Data: <  &#189;&#168;&#147;   > 00 00 BD A8 93 01 00 00 
{3834541} normal block at 0x00000193A885E290, 141 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833959} normal block at 0x00000193A87FD1F0, 8 bytes long.
 Data: < &#217;~&#168;&#147;   > 20 D9 7E A8 93 01 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x00000193A87F0C70, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000193A87F1E70, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x00000193A8805AA0, 16 bytes long.
 Data: < g &#168;&#147;           > 98 67 80 A8 93 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000193A8805E10, 16 bytes long.
 Data: <pg &#168;&#147;           > 70 67 80 A8 93 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000193A88017D0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x00000193A8806400, 16 bytes long.
 Data: <Hg &#168;&#147;           > 48 67 80 A8 93 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000193A88059B0, 16 bytes long.
 Data: < g &#168;&#147;           > 20 67 80 A8 93 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000193A8805A50, 16 bytes long.
 Data: <&#248;f &#168;&#147;           > F8 66 80 A8 93 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000193A88057D0, 16 bytes long.
 Data: <&#208;f &#168;&#147;           > D0 66 80 A8 93 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000193A8800410, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x00000193A8805910, 16 bytes long.
 Data: <&#168;) &#168;&#147;           > A8 29 7F A8 93 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000193A8800B70, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x00000193A8805960, 16 bytes long.
 Data: < ) &#168;&#147;           > 80 29 7F A8 93 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000193A8806360, 16 bytes long.
 Data: <X) &#168;&#147;           > 58 29 7F A8 93 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000193A88055F0, 16 bytes long.
 Data: <0) &#168;&#147;           > 30 29 7F A8 93 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000193A8805730, 16 bytes long.
 Data: < ) &#168;&#147;           > 08 29 7F A8 93 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000193A8806180, 16 bytes long.
 Data: <&#224;( &#168;&#147;           > E0 28 7F A8 93 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000193A88056E0, 16 bytes long.
 Data: <&#184;( &#168;&#147;           > B8 28 7F A8 93 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000193A8801170, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x00000193A88060E0, 16 bytes long.
 Data: < ( &#168;&#147;           > 90 28 7F A8 93 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000193A87F2890, 320 bytes long.
 Data: <&#224;` &#168;&#147;   p  &#168;&#147;   > E0 60 80 A8 93 01 00 00 70 11 80 A8 93 01 00 00 
{275} normal block at 0x00000193A8805D70, 16 bytes long.
 Data: <&#176;f &#168;&#147;           > B0 66 80 A8 93 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000193A8806130, 16 bytes long.
 Data: < f &#168;&#147;           > 88 66 80 A8 93 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000193A8801770, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x00000193A8806310, 16 bytes long.
 Data: <`f &#168;&#147;           > 60 66 80 A8 93 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000193A88013B0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x00000193A8805780, 16 bytes long.
 Data: <&#168;e &#168;&#147;           > A8 65 80 A8 93 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000193A8805DC0, 16 bytes long.
 Data: < e &#168;&#147;           > 80 65 80 A8 93 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000193A88058C0, 16 bytes long.
 Data: <Xe &#168;&#147;           > 58 65 80 A8 93 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000193A8806040, 16 bytes long.
 Data: <0e &#168;&#147;           > 30 65 80 A8 93 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000193A8805A00, 16 bytes long.
 Data: < e &#168;&#147;           > 08 65 80 A8 93 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000193A8805FF0, 16 bytes long.
 Data: <&#224;d &#168;&#147;           > E0 64 80 A8 93 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000193A8805B90, 16 bytes long.
 Data: <`  &#168;&#147;           > 60 05 80 A8 93 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000193A8800560, 40 bytes long.
 Data: < [ &#168;&#147;    &#166;&#130;&#168;&#147;   > 90 5B 80 A8 93 01 00 00 80 A6 82 A8 93 01 00 00 
{261} normal block at 0x00000193A8805690, 16 bytes long.
 Data: <&#192;d &#168;&#147;           > C0 64 80 A8 93 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000193A8805500, 16 bytes long.
 Data: < d &#168;&#147;           > 98 64 80 A8 93 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000193A8800F90, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x00000193A8805640, 16 bytes long.
 Data: <pd &#168;&#147;           > 70 64 80 A8 93 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000193A8806470, 992 bytes long.
 Data: <@V &#168;&#147;      &#168;&#147;   > 40 56 80 A8 93 01 00 00 90 0F 80 A8 93 01 00 00 
{93} normal block at 0x00000193A8800E10, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x00000193A87FDE70, 16 bytes long.
 Data: <   &#168;&#147;           > 90 07 80 A8 93 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x00000193A8800790, 40 bytes long.
 Data: <p&#222; &#168;&#147;      &#168;&#147;   > 70 DE 7F A8 93 01 00 00 10 0E 80 A8 93 01 00 00 
{70} normal block at 0x00000193A87FDDD0, 16 bytes long.
 Data: < &#234;~&#187;&#246;           > 80 EA 7E BB F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000193A87FDA10, 16 bytes long.
 Data: <@&#233;~&#187;&#246;           > 40 E9 7E BB F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000193A87FDD80, 16 bytes long.
 Data: <&#248;W{&#187;&#246;           > F8 57 7B BB F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000193A87FD240, 16 bytes long.
 Data: <&#216;W{&#187;&#246;           > D8 57 7B BB F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000193A87FD3D0, 16 bytes long.
 Data: <P {&#187;&#246;           > 50 04 7B BB F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000193A87FDD30, 16 bytes long.
 Data: <0 {&#187;&#246;           > 30 04 7B BB F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000193A87FD790, 16 bytes long.
 Data: <&#224; {&#187;&#246;           > E0 02 7B BB F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000193A87FD6A0, 16 bytes long.
 Data: <  {&#187;&#246;           > 10 04 7B BB F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000193A87FDC40, 16 bytes long.
 Data: <p {&#187;&#246;           > 70 04 7B BB F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000193A87FD1A0, 16 bytes long.
 Data: < &#192;y&#187;&#246;           > 18 C0 79 BB F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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