Task 38598953

Name JNK1_A13_A06_r0_1-QUICO_ATM_GAFF2_NAGL_JNK1-1-6-RND3554_2
Workunit 31553949
Created 8 Apr 2026, 13:32:51 UTC
Sent 8 Apr 2026, 13:32:57 UTC
Report deadline 13 Apr 2026, 13:32:57 UTC
Received 8 Apr 2026, 21:41:00 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 649098
Run time 3 hours 13 min 13 sec
CPU time 3 hours 13 min 13 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 91,069.09 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 755.74 MB
Peak swap size 19.22 GB
Peak disk usage 3.09 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
20:58:33 (54848): wrapper (7.9.26016): starting
20:58:33 (54848): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A13_A06_0.pdb
QB_A13_A06_0.xml
QB_A13_A06.inpcrd
QB_A13_A06_input.yaml
QB_A13_A06.pdb
QB_A13_A06.prmtop
QB_A13_A06_sys.xml
run.bat
run.sh
20:58:35 (54848): Library/usr/bin/tar.exe exited; CPU time 0.000000
20:58:35 (54848): 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\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 'C:\ProgramData\BOINC\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
23:40:39 (54848): C:/Windows/system32/cmd.exe exited; CPU time 11593.031250
23:40:39 (54848): 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: 153493763 bytes.
Dumping objects ->
{3835246} normal block at 0x000001FB5ABFD5E0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835235} normal block at 0x000001FB5ABFDC70, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835224} normal block at 0x000001FB58C65CE0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835213} normal block at 0x000001FB58C65C70, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835202} normal block at 0x000001FB58C65C00, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835171} normal block at 0x000001FB5AC48EA0, 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) : {3835158} normal block at 0x000001FB58C5E710, 8 bytes long.
 Data: <  >Y&#251;   > 00 00 3E 59 FB 01 00 00 
{3833955} normal block at 0x000001FB58C5E940, 8 bytes long.
 Data: <&#192;&#213;&#196;X&#251;   > C0 D5 C4 58 FB 01 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x000001FB58C51C80, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001FB58C52A20, 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 0x000001FB58C66DE0, 16 bytes long.
 Data: <8u&#198;X&#251;           > 38 75 C6 58 FB 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001FB58C66430, 16 bytes long.
 Data: < u&#198;X&#251;           > 10 75 C6 58 FB 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001FB58C61B20, 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 0x000001FB58C66610, 16 bytes long.
 Data: <&#232;t&#198;X&#251;           > E8 74 C6 58 FB 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001FB58C66930, 16 bytes long.
 Data: <&#192;t&#198;X&#251;           > C0 74 C6 58 FB 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001FB58C66D40, 16 bytes long.
 Data: < t&#198;X&#251;           > 98 74 C6 58 FB 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001FB58C66840, 16 bytes long.
 Data: <pt&#198;X&#251;           > 70 74 C6 58 FB 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001FB58C65AB0, 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 0x000001FB58C66CF0, 16 bytes long.
 Data: <  &#197;X&#251;           > 08 00 C5 58 FB 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001FB58C622A0, 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 0x000001FB58C667F0, 16 bytes long.
 Data: <&#224;&#255;&#196;X&#251;           > E0 FF C4 58 FB 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001FB58C666B0, 16 bytes long.
 Data: <&#184;&#255;&#196;X&#251;           > B8 FF C4 58 FB 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001FB58C66C00, 16 bytes long.
 Data: < &#255;&#196;X&#251;           > 90 FF C4 58 FB 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001FB58C66250, 16 bytes long.
 Data: <h&#255;&#196;X&#251;           > 68 FF C4 58 FB 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001FB58C67060, 16 bytes long.
 Data: <@&#255;&#196;X&#251;           > 40 FF C4 58 FB 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001FB58C665C0, 16 bytes long.
 Data: < &#255;&#196;X&#251;           > 18 FF C4 58 FB 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001FB58C619A0, 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 0x000001FB58C66A20, 16 bytes long.
 Data: <&#240;&#254;&#196;X&#251;           > F0 FE C4 58 FB 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001FB58C4FEF0, 320 bytes long.
 Data: < j&#198;X&#251;   &#160; &#198;X&#251;   > 20 6A C6 58 FB 01 00 00 A0 19 C6 58 FB 01 00 00 
{273} normal block at 0x000001FB58C66B60, 16 bytes long.
 Data: <Pt&#198;X&#251;           > 50 74 C6 58 FB 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001FB58C66BB0, 16 bytes long.
 Data: <(t&#198;X&#251;           > 28 74 C6 58 FB 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001FB58C62360, 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 0x000001FB58C66CA0, 16 bytes long.
 Data: < t&#198;X&#251;           > 00 74 C6 58 FB 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001FB58C61F40, 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 0x000001FB58C66570, 16 bytes long.
 Data: <Hs&#198;X&#251;           > 48 73 C6 58 FB 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001FB58C66F70, 16 bytes long.
 Data: < s&#198;X&#251;           > 20 73 C6 58 FB 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001FB58C66390, 16 bytes long.
 Data: <&#248;r&#198;X&#251;           > F8 72 C6 58 FB 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001FB58C66AC0, 16 bytes long.
 Data: <&#208;r&#198;X&#251;           > D0 72 C6 58 FB 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001FB58C662A0, 16 bytes long.
 Data: <&#168;r&#198;X&#251;           > A8 72 C6 58 FB 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001FB58C663E0, 16 bytes long.
 Data: < r&#198;X&#251;           > 80 72 C6 58 FB 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001FB58C668E0, 16 bytes long.
 Data: <@Z&#198;X&#251;           > 40 5A C6 58 FB 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001FB58C65A40, 40 bytes long.
 Data: <&#224;h&#198;X&#251;   &#160;&#142;&#196;Z&#251;   > E0 68 C6 58 FB 01 00 00 A0 8E C4 5A FB 01 00 00 
{259} normal block at 0x000001FB58C667A0, 16 bytes long.
 Data: <`r&#198;X&#251;           > 60 72 C6 58 FB 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001FB58C66750, 16 bytes long.
 Data: <8r&#198;X&#251;           > 38 72 C6 58 FB 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001FB58C61820, 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 0x000001FB58C66700, 16 bytes long.
 Data: < r&#198;X&#251;           > 10 72 C6 58 FB 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001FB58C67210, 992 bytes long.
 Data: < g&#198;X&#251;     &#198;X&#251;   > 00 67 C6 58 FB 01 00 00 20 18 C6 58 FB 01 00 00 
{91} normal block at 0x000001FB58C623C0, 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 0x000001FB58C5DFE0, 16 bytes long.
 Data: <@a&#198;X&#251;           > 40 61 C6 58 FB 01 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x000001FB58C66140, 40 bytes long.
 Data: <&#224;&#223;&#197;X&#251;   &#192;#&#198;X&#251;   > E0 DF C5 58 FB 01 00 00 C0 23 C6 58 FB 01 00 00 
{68} normal block at 0x000001FB58C5E8F0, 16 bytes long.
 Data: < &#234;&#177; &#247;           > 80 EA B1 03 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001FB58C5EAD0, 16 bytes long.
 Data: <@&#233;&#177; &#247;           > 40 E9 B1 03 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001FB58C5DF90, 16 bytes long.
 Data: <&#248;W&#174; &#247;           > F8 57 AE 03 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001FB58C5E1C0, 16 bytes long.
 Data: <&#216;W&#174; &#247;           > D8 57 AE 03 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001FB58C5DF40, 16 bytes long.
 Data: <P &#174; &#247;           > 50 04 AE 03 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001FB58C5DEA0, 16 bytes long.
 Data: <0 &#174; &#247;           > 30 04 AE 03 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001FB58C5EB70, 16 bytes long.
 Data: <&#224; &#174; &#247;           > E0 02 AE 03 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001FB58C5DE50, 16 bytes long.
 Data: <  &#174; &#247;           > 10 04 AE 03 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001FB58C5E8A0, 16 bytes long.
 Data: <p &#174; &#247;           > 70 04 AE 03 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001FB58C5E800, 16 bytes long.
 Data: < &#192;&#172; &#247;           > 18 C0 AC 03 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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