Task 38580989

Name JNK1_A20_A01_r3_1-QUICO_ATM_GAFF2_LOMAP_JNK1_3-2-5-RND2354_0
Workunit 31545517
Created 12 Dec 2025, 10:05:25 UTC
Sent 12 Dec 2025, 10:05:31 UTC
Report deadline 17 Dec 2025, 10:05:31 UTC
Received 13 Dec 2025, 2:33:34 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 638240
Run time 16 hours 19 min 21 sec
CPU time 16 hours 14 min 57 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 716.13 MB
Peak swap size 12.88 GB
Peak disk usage 3.57 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
02:13:43 (5208): wrapper (7.9.26016): starting
02:13:43 (5208): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A20_A01_0.pdb
QB_A20_A01_0.xml
QB_A20_A01_equil.pdb
QB_A20_A01.inpcrd
QB_A20_A01_input.yaml
QB_A20_A01_mdlambda.pdb
QB_A20_A01_min.pdb
QB_A20_A01_npt.pdb
QB_A20_A01_out_merged_nowater.pdb
QB_A20_A01.pdb
QB_A20_A01.prmtop
QB_A20_A01_sys.xml
QB_A20_A01_therm.pdb
run.bat
run.sh
02:13:45 (5208): Library/usr/bin/tar.exe exited; CPU time 0.015625
02:13:45 (5208): 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\18\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\18\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
18:31:57 (5208): C:/Windows/system32/cmd.exe exited; CPU time 58497.765625
18:31:57 (5208): 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: 863590301 bytes.
Dumping objects ->
{3835322} normal block at 0x0000023A1535C0F0, 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 0x0000023A15304CA0, 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 0x0000023A15304C30, 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 0x0000023A15304BC0, 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 0x0000023A15304840, 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 0x0000023A170F73C0, 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 0x0000023A1710D900, 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 0x0000023A152FD090, 8 bytes long.
 Data: <  - :   > 00 00 2D 15 3A 02 00 00 
{3834591} normal block at 0x0000023A1710DBB0, 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 0x0000023A152FD040, 8 bytes long.
 Data: <&#224;&#212;. :   > E0 D4 2E 15 3A 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000023A152F09B0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000023A152F2380, 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 0x0000023A15305250, 16 bytes long.
 Data: < d0 :           > 98 64 30 15 3A 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000023A15305480, 16 bytes long.
 Data: <pd0 :           > 70 64 30 15 3A 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000023A15301340, 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 0x0000023A15305D40, 16 bytes long.
 Data: <Hd0 :           > 48 64 30 15 3A 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000023A15305BB0, 16 bytes long.
 Data: < d0 :           > 20 64 30 15 3A 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000023A15305200, 16 bytes long.
 Data: <&#248;c0 :           > F8 63 30 15 3A 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000023A15305890, 16 bytes long.
 Data: <&#208;c0 :           > D0 63 30 15 3A 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000023A15304A00, 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 0x0000023A153053E0, 16 bytes long.
 Data: <&#184; / :           > B8 04 2F 15 3A 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000023A15301280, 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 0x0000023A15306100, 16 bytes long.
 Data: <  / :           > 90 04 2F 15 3A 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000023A15305390, 16 bytes long.
 Data: <h / :           > 68 04 2F 15 3A 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000023A153059D0, 16 bytes long.
 Data: <@ / :           > 40 04 2F 15 3A 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000023A153060B0, 16 bytes long.
 Data: <  / :           > 18 04 2F 15 3A 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000023A15305570, 16 bytes long.
 Data: <&#240; / :           > F0 03 2F 15 3A 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000023A15305F20, 16 bytes long.
 Data: <&#200; / :           > C8 03 2F 15 3A 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000023A15301220, 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 0x0000023A15305DE0, 16 bytes long.
 Data: <&#160; / :           > A0 03 2F 15 3A 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000023A152F03A0, 320 bytes long.
 Data: <&#224;]0 :     0 :   > E0 5D 30 15 3A 02 00 00 20 12 30 15 3A 02 00 00 
{274} normal block at 0x0000023A15305AC0, 16 bytes long.
 Data: <&#176;c0 :           > B0 63 30 15 3A 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000023A15305840, 16 bytes long.
 Data: < c0 :           > 88 63 30 15 3A 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000023A15300B60, 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 0x0000023A15305A70, 16 bytes long.
 Data: <`c0 :           > 60 63 30 15 3A 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000023A15300EC0, 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 0x0000023A15305E80, 16 bytes long.
 Data: <&#168;b0 :           > A8 62 30 15 3A 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000023A15306010, 16 bytes long.
 Data: < b0 :           > 80 62 30 15 3A 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000023A15305CA0, 16 bytes long.
 Data: <Xb0 :           > 58 62 30 15 3A 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000023A15305C50, 16 bytes long.
 Data: <0b0 :           > 30 62 30 15 3A 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000023A15305FC0, 16 bytes long.
 Data: < b0 :           > 08 62 30 15 3A 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000023A15306060, 16 bytes long.
 Data: <&#224;a0 :           > E0 61 30 15 3A 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000023A15305430, 16 bytes long.
 Data: < I0 :           > 20 49 30 15 3A 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000023A15304920, 40 bytes long.
 Data: <0T0 :   &#192;s  :   > 30 54 30 15 3A 02 00 00 C0 73 0F 17 3A 02 00 00 
{260} normal block at 0x0000023A15305E30, 16 bytes long.
 Data: <&#192;a0 :           > C0 61 30 15 3A 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000023A153051B0, 16 bytes long.
 Data: < a0 :           > 98 61 30 15 3A 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000023A15300B00, 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 0x0000023A15305980, 16 bytes long.
 Data: <pa0 :           > 70 61 30 15 3A 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000023A15306170, 992 bytes long.
 Data: < Y0 :     0 :   > 80 59 30 15 3A 02 00 00 00 0B 30 15 3A 02 00 00 
{92} normal block at 0x0000023A15300BC0, 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 0x0000023A152FCFA0, 16 bytes long.
 Data: <P&#196;. :           > 50 C4 2E 15 3A 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x0000023A152EC450, 40 bytes long.
 Data: <&#160;&#207;/ :   &#192; 0 :   > A0 CF 2F 15 3A 02 00 00 C0 0B 30 15 3A 02 00 00 
{69} normal block at 0x0000023A152FDC70, 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 0x0000023A152FD3B0, 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 0x0000023A152FDC20, 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 0x0000023A152FCF50, 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 0x0000023A152FDD60, 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 0x0000023A152FD4F0, 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 0x0000023A152FD400, 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 0x0000023A152FDAE0, 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 0x0000023A152FD180, 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 0x0000023A152FDDB0, 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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