Task 38581838

Name JNK1_A34_A12_r0_1-QUICO_ATM_GAFF2_LOMAP_JNK1_3-2-5-RND0023_0
Workunit 31546247
Created 12 Dec 2025, 16:03:45 UTC
Sent 12 Dec 2025, 16:03:59 UTC
Report deadline 17 Dec 2025, 16:03:59 UTC
Received 13 Dec 2025, 8:37:00 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 638240
Run time 16 hours 0 min 12 sec
CPU time 15 hours 40 min 23 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 15,212.38 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 728.00 MB
Peak swap size 12.89 GB
Peak disk usage 4.10 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
08:36:30 (16112): wrapper (7.9.26016): starting
08:36:30 (16112): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A34_A12_0.pdb
QB_A34_A12_0.xml
QB_A34_A12_equil.pdb
QB_A34_A12.inpcrd
QB_A34_A12_input.yaml
QB_A34_A12_mdlambda.pdb
QB_A34_A12_min.pdb
QB_A34_A12_npt.pdb
QB_A34_A12_out_merged_nowater.pdb
QB_A34_A12.pdb
QB_A34_A12.prmtop
QB_A34_A12_sys.xml
QB_A34_A12_therm.pdb
run.bat
run.sh
08:36:32 (16112): Library/usr/bin/tar.exe exited; CPU time 0.000000
08:36:32 (16112): 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\1\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\1\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
00:35:35 (16112): C:/Windows/system32/cmd.exe exited; CPU time 56423.625000
00:35:35 (16112): called boinc_finish(0)
0 bytes in 0 Free Blocks.
726 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: 846356101 bytes.
Dumping objects ->
{3835322} normal block at 0x00000146722E91A0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835311} normal block at 0x0000014670475630, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835300} normal block at 0x0000014670475780, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835289} normal block at 0x0000014670475CC0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835278} normal block at 0x0000014670475710, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835247} normal block at 0x000001467224E210, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835236} normal block at 0x00000146722EA940, 235 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) : {3835233} normal block at 0x000001467046E830, 8 bytes long.
 Data: <  &#167;pF   > 00 00 A7 70 46 01 00 00 
{3834591} normal block at 0x00000146722EA5B0, 235 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 0x000001467046E470, 8 bytes long.
 Data: <&#176;z.rF   > B0 7A 2E 72 46 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x00000146704625E0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001467045FD70, 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 0x0000014670476BB0, 16 bytes long.
 Data: <(qGpF           > 28 71 47 70 46 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000014670476890, 16 bytes long.
 Data: < qGpF           > 00 71 47 70 46 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000014670471DD0, 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 0x0000014670476570, 16 bytes long.
 Data: <&#216;pGpF           > D8 70 47 70 46 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000014670476020, 16 bytes long.
 Data: <&#176;pGpF           > B0 70 47 70 46 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000014670475FD0, 16 bytes long.
 Data: < pGpF           > 88 70 47 70 46 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000014670475EE0, 16 bytes long.
 Data: <`pGpF           > 60 70 47 70 46 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000014670475D30, 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 0x0000014670476070, 16 bytes long.
 Data: <&#232; FpF           > E8 20 46 70 46 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000146704716B0, 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 0x0000014670476480, 16 bytes long.
 Data: <&#192; FpF           > C0 20 46 70 46 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000014670476B60, 16 bytes long.
 Data: <  FpF           > 98 20 46 70 46 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000014670476CA0, 16 bytes long.
 Data: <p FpF           > 70 20 46 70 46 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000146704768E0, 16 bytes long.
 Data: <H FpF           > 48 20 46 70 46 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000146704761B0, 16 bytes long.
 Data: <  FpF           > 20 20 46 70 46 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000014670476840, 16 bytes long.
 Data: <&#248; FpF           > F8 1F 46 70 46 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000146704720D0, 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 0x0000014670475E90, 16 bytes long.
 Data: <&#208; FpF           > D0 1F 46 70 46 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000014670461FD0, 320 bytes long.
 Data: < ^GpF   &#208; GpF   > 90 5E 47 70 46 01 00 00 D0 20 47 70 46 01 00 00 
{274} normal block at 0x0000014670476520, 16 bytes long.
 Data: <@pGpF           > 40 70 47 70 46 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000014670475E40, 16 bytes long.
 Data: < pGpF           > 18 70 47 70 46 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000014670471FB0, 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 0x0000014670476D90, 16 bytes long.
 Data: <&#240;oGpF           > F0 6F 47 70 46 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000014670471A10, 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 0x0000014670475F80, 16 bytes long.
 Data: <8oGpF           > 38 6F 47 70 46 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000146704764D0, 16 bytes long.
 Data: < oGpF           > 10 6F 47 70 46 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000146704762A0, 16 bytes long.
 Data: <&#232;nGpF           > E8 6E 47 70 46 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000014670476700, 16 bytes long.
 Data: <&#192;nGpF           > C0 6E 47 70 46 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000014670476C50, 16 bytes long.
 Data: < nGpF           > 98 6E 47 70 46 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000014670476610, 16 bytes long.
 Data: <pnGpF           > 70 6E 47 70 46 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000146704763E0, 16 bytes long.
 Data: < ZGpF           > 20 5A 47 70 46 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000014670475A20, 40 bytes long.
 Data: <&#224;cGpF    &#226;$rF   > E0 63 47 70 46 01 00 00 10 E2 24 72 46 01 00 00 
{260} normal block at 0x0000014670476B10, 16 bytes long.
 Data: <PnGpF           > 50 6E 47 70 46 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000014670476AC0, 16 bytes long.
 Data: <(nGpF           > 28 6E 47 70 46 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000014670471EF0, 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 0x0000014670475F30, 16 bytes long.
 Data: < nGpF           > 00 6E 47 70 46 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000014670476E00, 992 bytes long.
 Data: <0_GpF   &#240; GpF   > 30 5F 47 70 46 01 00 00 F0 1E 47 70 46 01 00 00 
{92} normal block at 0x0000014670471590, 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 0x000001467046DB60, 16 bytes long.
 Data: <P&#196;EpF           > 50 C4 45 70 46 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000001467045C450, 40 bytes long.
 Data: <`&#219;FpF     GpF   > 60 DB 46 70 46 01 00 00 90 15 47 70 46 01 00 00 
{69} normal block at 0x000001467046E3D0, 16 bytes long.
 Data: < &#234;]O&#246;           > 80 EA 5D 4F F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001467046E010, 16 bytes long.
 Data: <@&#233;]O&#246;           > 40 E9 5D 4F F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001467046E510, 16 bytes long.
 Data: <&#248;WZO&#246;           > F8 57 5A 4F F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001467046E650, 16 bytes long.
 Data: <&#216;WZO&#246;           > D8 57 5A 4F F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001467046E100, 16 bytes long.
 Data: <P ZO&#246;           > 50 04 5A 4F F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001467046DF70, 16 bytes long.
 Data: <0 ZO&#246;           > 30 04 5A 4F F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001467046E1A0, 16 bytes long.
 Data: <&#224; ZO&#246;           > E0 02 5A 4F F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001467046DAC0, 16 bytes long.
 Data: <  ZO&#246;           > 10 04 5A 4F F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001467046DC00, 16 bytes long.
 Data: <p ZO&#246;           > 70 04 5A 4F F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001467046DF20, 16 bytes long.
 Data: < &#192;XO&#246;           > 18 C0 58 4F F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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