Task 38583076

Name JNK1_A34_A12_r1_1-QUICO_ATM_GAFF2_LOMAP_JNK1_3-3-5-RND7479_0
Workunit 31547277
Created 13 Dec 2025, 18:45:19 UTC
Sent 13 Dec 2025, 18:45:25 UTC
Report deadline 18 Dec 2025, 18:45:25 UTC
Received 14 Dec 2025, 0:42:41 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 637469
Run time 2 hours 41 min 34 sec
CPU time 2 hours 41 min 34 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,520.73 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 674.19 MB
Peak swap size 10.05 GB
Peak disk usage 3.58 GB

Stderr output

<core_client_version>8.0.4</core_client_version>
<![CDATA[
<stderr_txt>
22:58:23 (34408): wrapper (7.9.26016): starting
22:58:23 (34408): 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
22:58:24 (34408): Library/usr/bin/tar.exe exited; CPU time 0.000000
22:58:24 (34408): 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 'X:\BOINC_Data\02_9002\slots\2\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 'X:\BOINC_Data\02_9002\slots\2\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
01:36:41 (34408): C:/Windows/system32/cmd.exe exited; CPU time 9694.750000
01:36:41 (34408): called boinc_finish(0)
0 bytes in 0 Free Blocks.
646 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: 178387263 bytes.
Dumping objects ->
{3835638} normal block at 0x0000023B2FB2D810, 48 bytes long.
 Data: <PATH=X:\BOINC_DA> 50 41 54 48 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835627} normal block at 0x0000023B2FB2DDC0, 48 bytes long.
 Data: <HOME=X:\BOINC_DA> 48 4F 4D 45 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835616} normal block at 0x0000023B2DE750D0, 48 bytes long.
 Data: <TMP=X:\BOINC_DAT> 54 4D 50 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 54 
{3835605} normal block at 0x0000023B2DE751B0, 48 bytes long.
 Data: <TEMP=X:\BOINC_DA> 54 45 4D 50 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835594} normal block at 0x0000023B2DE75060, 48 bytes long.
 Data: <TMPDIR=X:\BOINC_> 54 4D 50 44 49 52 3D 58 3A 5C 42 4F 49 4E 43 5F 
{3835563} normal block at 0x0000023B2FB74580, 64 bytes long.
 Data: <PATH=X:\BOINC_DA> 50 41 54 48 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835552} normal block at 0x0000023B2FB898E0, 195 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) : {3835549} normal block at 0x0000023B2DE6DF90, 8 bytes long.
 Data: <  &#225;-;   > 00 00 E1 2D 3B 02 00 00 
{3834728} normal block at 0x0000023B2FB88AE0, 195 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833953} normal block at 0x0000023B2DE6DDB0, 8 bytes long.
 Data: <`N&#189;/;   > 60 4E BD 2F 3B 02 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x0000023B2DE614D0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000023B2DE62180, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{292} normal block at 0x0000023B2DE75A70, 16 bytes long.
 Data: <&#184;l&#231;-;           > B8 6C E7 2D 3B 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000023B2DE75A20, 16 bytes long.
 Data: < l&#231;-;           > 90 6C E7 2D 3B 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000023B2DE71920, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{289} normal block at 0x0000023B2DE76240, 16 bytes long.
 Data: <hl&#231;-;           > 68 6C E7 2D 3B 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000023B2DE75F70, 16 bytes long.
 Data: <@l&#231;-;           > 40 6C E7 2D 3B 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000023B2DE768D0, 16 bytes long.
 Data: < l&#231;-;           > 18 6C E7 2D 3B 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000023B2DE76100, 16 bytes long.
 Data: <&#240;k&#231;-;           > F0 6B E7 2D 3B 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000023B2DE75290, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{284} normal block at 0x0000023B2DE76880, 16 bytes long.
 Data: <(&#255;&#229;-;           > 28 FF E5 2D 3B 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000023B2DE71B00, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{282} normal block at 0x0000023B2DE767E0, 16 bytes long.
 Data: < &#255;&#229;-;           > 00 FF E5 2D 3B 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000023B2DE76330, 16 bytes long.
 Data: <&#216;&#254;&#229;-;           > D8 FE E5 2D 3B 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000023B2DE75ED0, 16 bytes long.
 Data: <&#176;&#254;&#229;-;           > B0 FE E5 2D 3B 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000023B2DE75E30, 16 bytes long.
 Data: < &#254;&#229;-;           > 88 FE E5 2D 3B 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000023B2DE761F0, 16 bytes long.
 Data: <`&#254;&#229;-;           > 60 FE E5 2D 3B 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000023B2DE76060, 16 bytes long.
 Data: <8&#254;&#229;-;           > 38 FE E5 2D 3B 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000023B2DE71AA0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{274} normal block at 0x0000023B2DE75DE0, 16 bytes long.
 Data: < &#254;&#229;-;           > 10 FE E5 2D 3B 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000023B2DE5FE10, 320 bytes long.
 Data: <&#224;]&#231;-;   &#160; &#231;-;   > E0 5D E7 2D 3B 02 00 00 A0 1A E7 2D 3B 02 00 00 
{272} normal block at 0x0000023B2DE76010, 16 bytes long.
 Data: <&#208;k&#231;-;           > D0 6B E7 2D 3B 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000023B2DE75C00, 16 bytes long.
 Data: <&#168;k&#231;-;           > A8 6B E7 2D 3B 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000023B2DE71200, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{269} normal block at 0x0000023B2DE76290, 16 bytes long.
 Data: < k&#231;-;           > 80 6B E7 2D 3B 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000023B2DE71020, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{267} normal block at 0x0000023B2DE76790, 16 bytes long.
 Data: <&#200;j&#231;-;           > C8 6A E7 2D 3B 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000023B2DE766F0, 16 bytes long.
 Data: <&#160;j&#231;-;           > A0 6A E7 2D 3B 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000023B2DE75E80, 16 bytes long.
 Data: <xj&#231;-;           > 78 6A E7 2D 3B 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000023B2DE766A0, 16 bytes long.
 Data: <Pj&#231;-;           > 50 6A E7 2D 3B 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000023B2DE75F20, 16 bytes long.
 Data: <(j&#231;-;           > 28 6A E7 2D 3B 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000023B2DE75CA0, 16 bytes long.
 Data: < j&#231;-;           > 00 6A E7 2D 3B 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000023B2DE75CF0, 16 bytes long.
 Data: < O&#231;-;           > 80 4F E7 2D 3B 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000023B2DE74F80, 40 bytes long.
 Data: <&#240;\&#231;-;    E&#183;/;   > F0 5C E7 2D 3B 02 00 00 80 45 B7 2F 3B 02 00 00 
{258} normal block at 0x0000023B2DE759D0, 16 bytes long.
 Data: <&#224;i&#231;-;           > E0 69 E7 2D 3B 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000023B2DE75C50, 16 bytes long.
 Data: <&#184;i&#231;-;           > B8 69 E7 2D 3B 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000023B2DE711A0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{255} normal block at 0x0000023B2DE76740, 16 bytes long.
 Data: < i&#231;-;           > 90 69 E7 2D 3B 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000023B2DE76990, 992 bytes long.
 Data: <@g&#231;-;   &#160; &#231;-;   > 40 67 E7 2D 3B 02 00 00 A0 11 E7 2D 3B 02 00 00 
{90} normal block at 0x0000023B2DE71140, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{89} normal block at 0x0000023B2DE6DF40, 16 bytes long.
 Data: < &#229;&#229;-;           > 90 E5 E5 2D 3B 02 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x0000023B2DE5E590, 40 bytes long.
 Data: <@&#223;&#230;-;   @ &#231;-;   > 40 DF E6 2D 3B 02 00 00 40 11 E7 2D 3B 02 00 00 
{67} normal block at 0x0000023B2DE6D860, 16 bytes long.
 Data: < &#234;t&#170;&#246;           > 80 EA 74 AA F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000023B2DE6D630, 16 bytes long.
 Data: <@&#233;t&#170;&#246;           > 40 E9 74 AA F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000023B2DE6D9A0, 16 bytes long.
 Data: <&#248;Wq&#170;&#246;           > F8 57 71 AA F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000023B2DE6DFE0, 16 bytes long.
 Data: <&#216;Wq&#170;&#246;           > D8 57 71 AA F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000023B2DE6DEA0, 16 bytes long.
 Data: <P q&#170;&#246;           > 50 04 71 AA F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000023B2DE6D810, 16 bytes long.
 Data: <0 q&#170;&#246;           > 30 04 71 AA F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000023B2DE6E030, 16 bytes long.
 Data: <&#224; q&#170;&#246;           > E0 02 71 AA F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000023B2DE6D360, 16 bytes long.
 Data: <  q&#170;&#246;           > 10 04 71 AA F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000023B2DE6D3B0, 16 bytes long.
 Data: <p q&#170;&#246;           > 70 04 71 AA F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000023B2DE6DC70, 16 bytes long.
 Data: < &#192;o&#170;&#246;           > 18 C0 6F AA F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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