Task 38584227

Name JNK1_A38_A37_r3_1-QUICO_ATM_GAFF2_LOMAP_JNK1_3-0-5-RND4108_1
Workunit 31545394
Created 16 Dec 2025, 16:14:43 UTC
Sent 16 Dec 2025, 16:14:50 UTC
Report deadline 21 Dec 2025, 16:14:50 UTC
Received 17 Dec 2025, 17:55:42 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 627058
Run time 4 hours 28 min 37 sec
CPU time 4 hours 28 min 37 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 14,794.79 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 718.86 MB
Peak swap size 12.92 GB
Peak disk usage 4.71 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
17:11:29 (22384): wrapper (7.9.26016): starting
17:11:29 (22384): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A38_A37_0.pdb
QB_A38_A37_0.xml
QB_A38_A37_equil.pdb
QB_A38_A37.inpcrd
QB_A38_A37_input.yaml
QB_A38_A37_mdlambda.pdb
QB_A38_A37_min.pdb
QB_A38_A37_npt.pdb
QB_A38_A37_out_merged_nowater.pdb
QB_A38_A37.pdb
QB_A38_A37.prmtop
QB_A38_A37_sys.xml
QB_A38_A37_therm.pdb
run.bat
run.sh
17:11:32 (22384): Library/usr/bin/tar.exe exited; CPU time 0.000000
17:11:32 (22384): 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\35\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\35\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.
20:09:37 (21536): wrapper (7.9.26016): starting
20:09:37 (21536): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Un sous-r&#130;pertoire ou un fichier C:\ProgramData\BOINC\slots\35\tmp existe d&#130;j&#133;.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
06:59:30 (8292): wrapper (7.9.26016): starting
06:59:30 (8292): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Un sous-r&#130;pertoire ou un fichier C:\ProgramData\BOINC\slots\35\tmp existe d&#130;j&#133;.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
09:59:29 (3660): wrapper (7.9.26016): starting
09:59:29 (3660): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Un sous-r&#130;pertoire ou un fichier C:\ProgramData\BOINC\slots\35\tmp existe d&#130;j&#133;.
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
12:48:05 (3660): C:/Windows/system32/cmd.exe exited; CPU time 10123.609375
12:48:05 (3660): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 188392915 bytes.
Dumping objects ->
{3850206} normal block at 0x000002090C99E790, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3850195} normal block at 0x000002090C99E170, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3850184} normal block at 0x000002090C99E640, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3850173} normal block at 0x000002090C99E8E0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3850162} normal block at 0x000002090C99E950, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3850131} normal block at 0x000002090CA414C0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3850118} normal block at 0x000002090ADEDE90, 8 bytes long.
 Data: <  + 	   > 00 00 2B 0B 09 02 00 00 
{3848650} normal block at 0x000002090ADEE390, 8 bytes long.
 Data: <&#160;&#234;&#236; 	   > A0 EA EC 0A 09 02 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x000002090ADE58B0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000002090ADE5E80, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{299} normal block at 0x000002090ADF9C70, 16 bytes long.
 Data: <&#216;&#164;&#223; 	           > D8 A4 DF 0A 09 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000002090ADF91D0, 16 bytes long.
 Data: <&#176;&#164;&#223; 	           > B0 A4 DF 0A 09 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000002090ADF3720, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{296} normal block at 0x000002090ADF97C0, 16 bytes long.
 Data: < &#164;&#223; 	           > 88 A4 DF 0A 09 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002090ADF9770, 16 bytes long.
 Data: <`&#164;&#223; 	           > 60 A4 DF 0A 09 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002090ADF98B0, 16 bytes long.
 Data: <8&#164;&#223; 	           > 38 A4 DF 0A 09 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002090ADF9720, 16 bytes long.
 Data: < &#164;&#223; 	           > 10 A4 DF 0A 09 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002090ADF5150, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{291} normal block at 0x000002090ADF9090, 16 bytes long.
 Data: < 0&#222; 	           > 88 30 DE 0A 09 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002090ADF3C60, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{289} normal block at 0x000002090ADF9BD0, 16 bytes long.
 Data: <`0&#222; 	           > 60 30 DE 0A 09 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002090ADF9040, 16 bytes long.
 Data: <80&#222; 	           > 38 30 DE 0A 09 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002090ADF9AE0, 16 bytes long.
 Data: < 0&#222; 	           > 10 30 DE 0A 09 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002090ADF9680, 16 bytes long.
 Data: <&#232;/&#222; 	           > E8 2F DE 0A 09 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002090ADF9400, 16 bytes long.
 Data: <&#192;/&#222; 	           > C0 2F DE 0A 09 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002090ADF9310, 16 bytes long.
 Data: < /&#222; 	           > 98 2F DE 0A 09 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002090ADF38A0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{281} normal block at 0x000002090ADF9630, 16 bytes long.
 Data: <p/&#222; 	           > 70 2F DE 0A 09 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002090ADE2F70, 320 bytes long.
 Data: <0&#150;&#223; 	   &#160;8&#223; 	   > 30 96 DF 0A 09 02 00 00 A0 38 DF 0A 09 02 00 00 
{279} normal block at 0x000002090ADF99A0, 16 bytes long.
 Data: <&#240;&#163;&#223; 	           > F0 A3 DF 0A 09 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002090ADF96D0, 16 bytes long.
 Data: <&#200;&#163;&#223; 	           > C8 A3 DF 0A 09 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002090ADF3D20, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{276} normal block at 0x000002090ADF95E0, 16 bytes long.
 Data: <&#160;&#163;&#223; 	           > A0 A3 DF 0A 09 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002090ADF32A0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{274} normal block at 0x000002090ADF9A90, 16 bytes long.
 Data: <&#232;&#162;&#223; 	           > E8 A2 DF 0A 09 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002090ADF92C0, 16 bytes long.
 Data: <&#192;&#162;&#223; 	           > C0 A2 DF 0A 09 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002090ADF9130, 16 bytes long.
 Data: < &#162;&#223; 	           > 98 A2 DF 0A 09 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002090ADF9F40, 16 bytes long.
 Data: <p&#162;&#223; 	           > 70 A2 DF 0A 09 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002090ADF9EF0, 16 bytes long.
 Data: <H&#162;&#223; 	           > 48 A2 DF 0A 09 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002090ADF9270, 16 bytes long.
 Data: < &#162;&#223; 	           > 20 A2 DF 0A 09 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002090ADF9540, 16 bytes long.
 Data: <`T&#223; 	           > 60 54 DF 0A 09 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002090ADF5460, 40 bytes long.
 Data: <@&#149;&#223; 	   &#192; &#164; 	   > 40 95 DF 0A 09 02 00 00 C0 14 A4 0C 09 02 00 00 
{265} normal block at 0x000002090ADF9A40, 16 bytes long.
 Data: < &#162;&#223; 	           > 00 A2 DF 0A 09 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002090ADF9810, 16 bytes long.
 Data: <&#216;&#161;&#223; 	           > D8 A1 DF 0A 09 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002090ADF3EA0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{262} normal block at 0x000002090ADF94F0, 16 bytes long.
 Data: <&#176;&#161;&#223; 	           > B0 A1 DF 0A 09 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002090ADFA1B0, 992 bytes long.
 Data: <&#240;&#148;&#223; 	   &#160;>&#223; 	   > F0 94 DF 0A 09 02 00 00 A0 3E DF 0A 09 02 00 00 
{97} normal block at 0x000002090ADF4080, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{96} normal block at 0x000002090ADEE8E0, 16 bytes long.
 Data: < O&#223; 	           > 20 4F DF 0A 09 02 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x000002090ADF4F20, 40 bytes long.
 Data: <&#224;&#232;&#222; 	    @&#223; 	   > E0 E8 DE 0A 09 02 00 00 80 40 DF 0A 09 02 00 00 
{74} normal block at 0x000002090ADEE610, 16 bytes long.
 Data: < &#234;&#176;H&#246;           > 80 EA B0 48 F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000002090ADEDF30, 16 bytes long.
 Data: <@&#233;&#176;H&#246;           > 40 E9 B0 48 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000002090ADEDEE0, 16 bytes long.
 Data: <&#248;W&#173;H&#246;           > F8 57 AD 48 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000002090ADEDFD0, 16 bytes long.
 Data: <&#216;W&#173;H&#246;           > D8 57 AD 48 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002090ADEEAC0, 16 bytes long.
 Data: <P &#173;H&#246;           > 50 04 AD 48 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002090ADEE890, 16 bytes long.
 Data: <0 &#173;H&#246;           > 30 04 AD 48 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002090ADEEC50, 16 bytes long.
 Data: <&#224; &#173;H&#246;           > E0 02 AD 48 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002090ADEEB60, 16 bytes long.
 Data: <  &#173;H&#246;           > 10 04 AD 48 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002090ADEE200, 16 bytes long.
 Data: <p &#173;H&#246;           > 70 04 AD 48 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002090ADEE570, 16 bytes long.
 Data: < &#192;&#171;H&#246;           > 18 C0 AB 48 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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