Task 38580863

Name JNK1_A25_A31_r1_1-QUICO_ATM_GAFF2_LOMAP_JNK1_3-2-5-RND5206_0
Workunit 31545459
Created 12 Dec 2025, 2:49:35 UTC
Sent 12 Dec 2025, 2:49:39 UTC
Report deadline 17 Dec 2025, 2:49:39 UTC
Received 12 Dec 2025, 16:36:51 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 638240
Run time 13 hours 40 min 29 sec
CPU time 13 hours 26 min 43 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 716.51 MB
Peak swap size 12.86 GB
Peak disk usage 3.56 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
18:55:49 (19440): wrapper (7.9.26016): starting
18:55:49 (19440): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A25_A31_0.pdb
QB_A25_A31_0.xml
QB_A25_A31_equil.pdb
QB_A25_A31.inpcrd
QB_A25_A31_input.yaml
QB_A25_A31_mdlambda.pdb
QB_A25_A31_min.pdb
QB_A25_A31_npt.pdb
QB_A25_A31_out_merged_nowater.pdb
QB_A25_A31.pdb
QB_A25_A31.prmtop
QB_A25_A31_sys.xml
QB_A25_A31_therm.pdb
run.bat
run.sh
18:55:51 (19440): Library/usr/bin/tar.exe exited; CPU time 0.000000
18:55:51 (19440): 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
08:35:14 (19440): C:/Windows/system32/cmd.exe exited; CPU time 48403.125000
08:35:14 (19440): 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: 718033439 bytes.
Dumping objects ->
{3835322} normal block at 0x00000184D1B0CF60, 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 0x00000184D1AB4920, 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 0x00000184D1AB48B0, 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 0x00000184D1AB47D0, 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 0x00000184D1AB4760, 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 0x00000184D3786D40, 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 0x00000184D379D900, 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 0x00000184D1AAD810, 8 bytes long.
 Data: <  &#232;&#209;&#132;   > 00 00 E8 D1 84 01 00 00 
{3834591} normal block at 0x00000184D379DBB0, 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 0x00000184D1AADCC0, 8 bytes long.
 Data: <&#224;&#212;&#169;&#209;&#132;   > E0 D4 A9 D1 84 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x00000184D1AA05F0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000184D1AA18D0, 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 0x00000184D1AB5660, 16 bytes long.
 Data: < d&#171;&#209;&#132;           > 98 64 AB D1 84 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000184D1AB5890, 16 bytes long.
 Data: <pd&#171;&#209;&#132;           > 70 64 AB D1 84 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000184D1AB1460, 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 0x00000184D1AB5340, 16 bytes long.
 Data: <Hd&#171;&#209;&#132;           > 48 64 AB D1 84 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000184D1AB52F0, 16 bytes long.
 Data: < d&#171;&#209;&#132;           > 20 64 AB D1 84 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000184D1AB5480, 16 bytes long.
 Data: <&#248;c&#171;&#209;&#132;           > F8 63 AB D1 84 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000184D1AB5430, 16 bytes long.
 Data: <&#208;c&#171;&#209;&#132;           > D0 63 AB D1 84 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000184D1AB45A0, 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 0x00000184D1AB5D90, 16 bytes long.
 Data: <&#184; &#170;&#209;&#132;           > B8 04 AA D1 84 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000184D1AB0FE0, 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 0x00000184D1AB5AC0, 16 bytes long.
 Data: <  &#170;&#209;&#132;           > 90 04 AA D1 84 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000184D1AB5D40, 16 bytes long.
 Data: <h &#170;&#209;&#132;           > 68 04 AA D1 84 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000184D1AB5C00, 16 bytes long.
 Data: <@ &#170;&#209;&#132;           > 40 04 AA D1 84 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000184D1AB5610, 16 bytes long.
 Data: <  &#170;&#209;&#132;           > 18 04 AA D1 84 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000184D1AB52A0, 16 bytes long.
 Data: <&#240; &#170;&#209;&#132;           > F0 03 AA D1 84 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000184D1AB53E0, 16 bytes long.
 Data: <&#200; &#170;&#209;&#132;           > C8 03 AA D1 84 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000184D1AB0980, 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 0x00000184D1AB5200, 16 bytes long.
 Data: <&#160; &#170;&#209;&#132;           > A0 03 AA D1 84 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000184D1AA03A0, 320 bytes long.
 Data: < R&#171;&#209;&#132;    	&#171;&#209;&#132;   > 00 52 AB D1 84 01 00 00 80 09 AB D1 84 01 00 00 
{274} normal block at 0x00000184D1AB5250, 16 bytes long.
 Data: <&#176;c&#171;&#209;&#132;           > B0 63 AB D1 84 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000184D1AB5BB0, 16 bytes long.
 Data: < c&#171;&#209;&#132;           > 88 63 AB D1 84 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000184D1AB0B00, 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 0x00000184D1AB5570, 16 bytes long.
 Data: <`c&#171;&#209;&#132;           > 60 63 AB D1 84 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000184D1AB0800, 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 0x00000184D1AB5750, 16 bytes long.
 Data: <&#168;b&#171;&#209;&#132;           > A8 62 AB D1 84 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000184D1AB6100, 16 bytes long.
 Data: < b&#171;&#209;&#132;           > 80 62 AB D1 84 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000184D1AB5E80, 16 bytes long.
 Data: <Xb&#171;&#209;&#132;           > 58 62 AB D1 84 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000184D1AB57F0, 16 bytes long.
 Data: <0b&#171;&#209;&#132;           > 30 62 AB D1 84 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000184D1AB5CA0, 16 bytes long.
 Data: < b&#171;&#209;&#132;           > 08 62 AB D1 84 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000184D1AB5390, 16 bytes long.
 Data: <&#224;a&#171;&#209;&#132;           > E0 61 AB D1 84 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000184D1AB5CF0, 16 bytes long.
 Data: <PK&#171;&#209;&#132;           > 50 4B AB D1 84 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000184D1AB4B50, 40 bytes long.
 Data: <&#240;\&#171;&#209;&#132;   @mx&#211;&#132;   > F0 5C AB D1 84 01 00 00 40 6D 78 D3 84 01 00 00 
{260} normal block at 0x00000184D1AB5C50, 16 bytes long.
 Data: <&#192;a&#171;&#209;&#132;           > C0 61 AB D1 84 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000184D1AB59D0, 16 bytes long.
 Data: < a&#171;&#209;&#132;           > 98 61 AB D1 84 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000184D1AB0E00, 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 0x00000184D1AB60B0, 16 bytes long.
 Data: <pa&#171;&#209;&#132;           > 70 61 AB D1 84 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000184D1AB6170, 992 bytes long.
 Data: <&#176;`&#171;&#209;&#132;     &#171;&#209;&#132;   > B0 60 AB D1 84 01 00 00 00 0E AB D1 84 01 00 00 
{92} normal block at 0x00000184D1AB0C80, 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 0x00000184D1AAD310, 16 bytes long.
 Data: <P&#196;&#169;&#209;&#132;           > 50 C4 A9 D1 84 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x00000184D1A9C450, 40 bytes long.
 Data: < &#211;&#170;&#209;&#132;     &#171;&#209;&#132;   > 10 D3 AA D1 84 01 00 00 80 0C AB D1 84 01 00 00 
{69} normal block at 0x00000184D1AAD6D0, 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 0x00000184D1AACFA0, 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 0x00000184D1AAD860, 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 0x00000184D1AAD130, 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 0x00000184D1AACF50, 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 0x00000184D1AAD4F0, 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 0x00000184D1AADB30, 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 0x00000184D1AADD10, 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 0x00000184D1AAD0E0, 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 0x00000184D1AAD7C0, 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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