Task 38580730

Name JNK1_A20_A30_r0_1-QUICO_ATM_GAFF2_LOMAP_JNK1_3-1-5-RND6954_0
Workunit 31545400
Created 11 Dec 2025, 19:24:51 UTC
Sent 11 Dec 2025, 19:24:57 UTC
Report deadline 16 Dec 2025, 19:24:57 UTC
Received 11 Dec 2025, 22:48:36 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 639495
Run time 3 hours 18 min 59 sec
CPU time 3 hours 18 min 59 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,519.59 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 666.06 MB
Peak swap size 10.02 GB
Peak disk usage 3.55 GB

Stderr output

<core_client_version>8.0.4</core_client_version>
<![CDATA[
<stderr_txt>
20:31:59 (32964): wrapper (7.9.26016): starting
20:31:59 (32964): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A20_A30_0.pdb
QB_A20_A30_0.xml
QB_A20_A30_equil.pdb
QB_A20_A30.inpcrd
QB_A20_A30_input.yaml
QB_A20_A30_mdlambda.pdb
QB_A20_A30_min.pdb
QB_A20_A30_npt.pdb
QB_A20_A30_out_merged_nowater.pdb
QB_A20_A30.pdb
QB_A20_A30.prmtop
QB_A20_A30_sys.xml
QB_A20_A30_therm.pdb
run.bat
run.sh
20:32:01 (32964): Library/usr/bin/tar.exe exited; CPU time 0.000000
20:32:01 (32964): 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\0\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\0\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
23:43:53 (32964): C:/Windows/system32/cmd.exe exited; CPU time 11939.250000
23:43:53 (32964): 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: 599054969 bytes.
Dumping objects ->
{3835649} normal block at 0x000001A0DAA1D380, 48 bytes long.
 Data: <PATH=X:\BOINC_DA> 50 41 54 48 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835638} normal block at 0x000001A0DAA1CBA0, 48 bytes long.
 Data: <HOME=X:\BOINC_DA> 48 4F 4D 45 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835627} normal block at 0x000001A0D8D04E00, 48 bytes long.
 Data: <TMP=X:\BOINC_DAT> 54 4D 50 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 54 
{3835616} normal block at 0x000001A0D8D04D90, 48 bytes long.
 Data: <TEMP=X:\BOINC_DA> 54 45 4D 50 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835605} normal block at 0x000001A0D8D05490, 48 bytes long.
 Data: <TMPDIR=X:\BOINC_> 54 4D 50 44 49 52 3D 58 3A 5C 42 4F 49 4E 43 5F 
{3835574} normal block at 0x000001A0DAA69020, 64 bytes long.
 Data: <PATH=X:\BOINC_DA> 50 41 54 48 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835563} normal block at 0x000001A0DAA79900, 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) : {3835560} normal block at 0x000001A0D8CFD780, 8 bytes long.
 Data: <  l&#218;&#160;   > 00 00 6C DA A0 01 00 00 
{3834733} normal block at 0x000001A0DAA78D00, 195 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833955} normal block at 0x000001A0D8CFD960, 8 bytes long.
 Data: < &#216;&#206;&#216;&#160;   > 20 D8 CE D8 A0 01 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x000001A0D8CF1250, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001A0D8CF27B0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{293} normal block at 0x000001A0D8D06710, 16 bytes long.
 Data: < l&#208;&#216;&#160;           > 88 6C D0 D8 A0 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001A0D8D06620, 16 bytes long.
 Data: <`l&#208;&#216;&#160;           > 60 6C D0 D8 A0 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001A0D8D013B0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{290} normal block at 0x000001A0D8D059F0, 16 bytes long.
 Data: <8l&#208;&#216;&#160;           > 38 6C D0 D8 A0 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001A0D8D05C70, 16 bytes long.
 Data: < l&#208;&#216;&#160;           > 10 6C D0 D8 A0 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001A0D8D05BD0, 16 bytes long.
 Data: <&#232;k&#208;&#216;&#160;           > E8 6B D0 D8 A0 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001A0D8D05D60, 16 bytes long.
 Data: <&#192;k&#208;&#216;&#160;           > C0 6B D0 D8 A0 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001A0D8D05030, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{285} normal block at 0x000001A0D8D06440, 16 bytes long.
 Data: <8&#239;&#206;&#216;&#160;           > 38 EF CE D8 A0 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001A0D8D01350, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{283} normal block at 0x000001A0D8D060D0, 16 bytes long.
 Data: < &#239;&#206;&#216;&#160;           > 10 EF CE D8 A0 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001A0D8D05D10, 16 bytes long.
 Data: <&#232;&#238;&#206;&#216;&#160;           > E8 EE CE D8 A0 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001A0D8D066C0, 16 bytes long.
 Data: <&#192;&#238;&#206;&#216;&#160;           > C0 EE CE D8 A0 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001A0D8D05AE0, 16 bytes long.
 Data: < &#238;&#206;&#216;&#160;           > 98 EE CE D8 A0 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001A0D8D065D0, 16 bytes long.
 Data: <p&#238;&#206;&#216;&#160;           > 70 EE CE D8 A0 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001A0D8D06580, 16 bytes long.
 Data: <H&#238;&#206;&#216;&#160;           > 48 EE CE D8 A0 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001A0D8D01A70, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{275} normal block at 0x000001A0D8D06670, 16 bytes long.
 Data: < &#238;&#206;&#216;&#160;           > 20 EE CE D8 A0 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001A0D8CEEE20, 320 bytes long.
 Data: <pf&#208;&#216;&#160;   p &#208;&#216;&#160;   > 70 66 D0 D8 A0 01 00 00 70 1A D0 D8 A0 01 00 00 
{273} normal block at 0x000001A0D8D063F0, 16 bytes long.
 Data: <&#160;k&#208;&#216;&#160;           > A0 6B D0 D8 A0 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001A0D8D06490, 16 bytes long.
 Data: <xk&#208;&#216;&#160;           > 78 6B D0 D8 A0 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001A0D8D00F30, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{270} normal block at 0x000001A0D8D05A40, 16 bytes long.
 Data: <Pk&#208;&#216;&#160;           > 50 6B D0 D8 A0 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001A0D8D01C50, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{268} normal block at 0x000001A0D8D06300, 16 bytes long.
 Data: < j&#208;&#216;&#160;           > 98 6A D0 D8 A0 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001A0D8D06850, 16 bytes long.
 Data: <pj&#208;&#216;&#160;           > 70 6A D0 D8 A0 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001A0D8D05C20, 16 bytes long.
 Data: <Hj&#208;&#216;&#160;           > 48 6A D0 D8 A0 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001A0D8D05B80, 16 bytes long.
 Data: < j&#208;&#216;&#160;           > 20 6A D0 D8 A0 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001A0D8D06030, 16 bytes long.
 Data: <&#248;i&#208;&#216;&#160;           > F8 69 D0 D8 A0 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001A0D8D063A0, 16 bytes long.
 Data: <&#208;i&#208;&#216;&#160;           > D0 69 D0 D8 A0 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001A0D8D06120, 16 bytes long.
 Data: <pN&#208;&#216;&#160;           > 70 4E D0 D8 A0 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001A0D8D04E70, 40 bytes long.
 Data: < a&#208;&#216;&#160;     &#166;&#218;&#160;   > 20 61 D0 D8 A0 01 00 00 20 90 A6 DA A0 01 00 00 
{259} normal block at 0x000001A0D8D05CC0, 16 bytes long.
 Data: <&#176;i&#208;&#216;&#160;           > B0 69 D0 D8 A0 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001A0D8D05FE0, 16 bytes long.
 Data: < i&#208;&#216;&#160;           > 88 69 D0 D8 A0 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001A0D8D01290, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{256} normal block at 0x000001A0D8D064E0, 16 bytes long.
 Data: <`i&#208;&#216;&#160;           > 60 69 D0 D8 A0 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001A0D8D06960, 992 bytes long.
 Data: <&#224;d&#208;&#216;&#160;     &#208;&#216;&#160;   > E0 64 D0 D8 A0 01 00 00 90 12 D0 D8 A0 01 00 00 
{91} normal block at 0x000001A0D8D01410, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{90} normal block at 0x000001A0D8CFE090, 16 bytes long.
 Data: < &#211;&#206;&#216;&#160;           > 80 D3 CE D8 A0 01 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x000001A0D8CED380, 40 bytes long.
 Data: < &#224;&#207;&#216;&#160;     &#208;&#216;&#160;   > 90 E0 CF D8 A0 01 00 00 10 14 D0 D8 A0 01 00 00 
{68} normal block at 0x000001A0D8CFDA50, 16 bytes long.
 Data: < &#234; j&#246;           > 80 EA 9D 6A F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001A0D8CFE040, 16 bytes long.
 Data: <@&#233; j&#246;           > 40 E9 9D 6A F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001A0D8CFD9B0, 16 bytes long.
 Data: <&#248;W&#154;j&#246;           > F8 57 9A 6A F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001A0D8CFD730, 16 bytes long.
 Data: <&#216;W&#154;j&#246;           > D8 57 9A 6A F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001A0D8CFD230, 16 bytes long.
 Data: <P &#154;j&#246;           > 50 04 9A 6A F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001A0D8CFD6E0, 16 bytes long.
 Data: <0 &#154;j&#246;           > 30 04 9A 6A F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001A0D8CFD690, 16 bytes long.
 Data: <&#224; &#154;j&#246;           > E0 02 9A 6A F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001A0D8CFD500, 16 bytes long.
 Data: <  &#154;j&#246;           > 10 04 9A 6A F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001A0D8CFDAA0, 16 bytes long.
 Data: <p &#154;j&#246;           > 70 04 9A 6A F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001A0D8CFD8C0, 16 bytes long.
 Data: < &#192; j&#246;           > 18 C0 98 6A F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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