Task 38602086

Name JNK1_A10_A07_r0_5-QUICO_ATM_GAFF2_NAGL_JNK1-3-6-RND6297_0
Workunit 31556551
Created 9 Apr 2026, 21:09:44 UTC
Sent 9 Apr 2026, 21:09:56 UTC
Report deadline 14 Apr 2026, 21:09:56 UTC
Received 10 Apr 2026, 10:41:59 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 649650
Run time 7 hours 21 min 5 sec
CPU time 6 hours 44 min 3 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,154.93 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 661.61 MB
Peak swap size 12.91 GB
Peak disk usage 3.07 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
21:59:27 (5576): wrapper (7.9.26016): starting
21:59:27 (5576): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A10_A07_0.pdb
QB_A10_A07_0.xml
QB_A10_A07.inpcrd
QB_A10_A07_input.yaml
QB_A10_A07.pdb
QB_A10_A07.prmtop
QB_A10_A07_sys.xml
run.bat
run.sh
21:59:29 (5576): Library/usr/bin/tar.exe exited; CPU time 0.000000
21:59:29 (5576): 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
05:19:51 (5576): C:/Windows/system32/cmd.exe exited; CPU time 24243.781250
05:19:51 (5576): 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: 322978019 bytes.
Dumping objects ->
{3835566} normal block at 0x0000026DF1223B90, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835555} normal block at 0x0000026DF1223880, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835544} normal block at 0x0000026DF1223A40, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835533} normal block at 0x0000026DF12238F0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835522} normal block at 0x0000026DF1223960, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835491} normal block at 0x0000026DF30068F0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835480} normal block at 0x0000026DF120DD40, 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) : {3835477} normal block at 0x0000026DF121CF40, 8 bytes long.
 Data: <   &#241;m   > 00 00 1D F1 6D 02 00 00 
{3834701} normal block at 0x0000026DF120DC10, 235 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 0x0000026DF121D940, 8 bytes long.
 Data: <&#176;&#212; &#241;m   > B0 D4 20 F1 6D 02 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x0000026DF1212120, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000026DF120F1A0, 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 0x0000026DF1224AA0, 16 bytes long.
 Data: <&#168;Z"&#241;m           > A8 5A 22 F1 6D 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000026DF12248C0, 16 bytes long.
 Data: < Z"&#241;m           > 80 5A 22 F1 6D 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000026DF1220F20, 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 0x0000026DF1224A00, 16 bytes long.
 Data: <XZ"&#241;m           > 58 5A 22 F1 6D 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000026DF1224730, 16 bytes long.
 Data: <0Z"&#241;m           > 30 5A 22 F1 6D 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000026DF12244B0, 16 bytes long.
 Data: < Z"&#241;m           > 08 5A 22 F1 6D 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000026DF1224FF0, 16 bytes long.
 Data: <&#224;Y"&#241;m           > E0 59 22 F1 6D 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000026DF120C420, 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 0x0000026DF1224EB0, 16 bytes long.
 Data: <&#248;&#254; &#241;m           > F8 FE 20 F1 6D 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000026DF12201A0, 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 0x0000026DF12246E0, 16 bytes long.
 Data: <&#208;&#254; &#241;m           > D0 FE 20 F1 6D 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000026DF12245A0, 16 bytes long.
 Data: <&#168;&#254; &#241;m           > A8 FE 20 F1 6D 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000026DF1224640, 16 bytes long.
 Data: < &#254; &#241;m           > 80 FE 20 F1 6D 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000026DF1224460, 16 bytes long.
 Data: <X&#254; &#241;m           > 58 FE 20 F1 6D 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000026DF1224690, 16 bytes long.
 Data: <0&#254; &#241;m           > 30 FE 20 F1 6D 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000026DF1224820, 16 bytes long.
 Data: < &#254; &#241;m           > 08 FE 20 F1 6D 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000026DF1220CE0, 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 0x0000026DF1224CD0, 16 bytes long.
 Data: <&#224;&#253; &#241;m           > E0 FD 20 F1 6D 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000026DF120FDE0, 320 bytes long.
 Data: <&#208;L"&#241;m   &#224; "&#241;m   > D0 4C 22 F1 6D 02 00 00 E0 0C 22 F1 6D 02 00 00 
{272} normal block at 0x0000026DF1224FA0, 16 bytes long.
 Data: <&#192;Y"&#241;m           > C0 59 22 F1 6D 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000026DF1224C30, 16 bytes long.
 Data: < Y"&#241;m           > 98 59 22 F1 6D 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000026DF12204A0, 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 0x0000026DF12243C0, 16 bytes long.
 Data: <pY"&#241;m           > 70 59 22 F1 6D 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000026DF1220260, 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 0x0000026DF1224960, 16 bytes long.
 Data: <&#184;X"&#241;m           > B8 58 22 F1 6D 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000026DF1225220, 16 bytes long.
 Data: < X"&#241;m           > 90 58 22 F1 6D 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000026DF1224E10, 16 bytes long.
 Data: <hX"&#241;m           > 68 58 22 F1 6D 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000026DF1224A50, 16 bytes long.
 Data: <@X"&#241;m           > 40 58 22 F1 6D 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000026DF1224F50, 16 bytes long.
 Data: < X"&#241;m           > 18 58 22 F1 6D 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000026DF1224AF0, 16 bytes long.
 Data: <&#240;W"&#241;m           > F0 57 22 F1 6D 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000026DF1224870, 16 bytes long.
 Data: <&#208;&#224; &#241;m           > D0 E0 20 F1 6D 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000026DF120E0D0, 40 bytes long.
 Data: <pH"&#241;m   &#240;h &#243;m   > 70 48 22 F1 6D 02 00 00 F0 68 00 F3 6D 02 00 00 
{258} normal block at 0x0000026DF1225270, 16 bytes long.
 Data: <&#208;W"&#241;m           > D0 57 22 F1 6D 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000026DF1224780, 16 bytes long.
 Data: <&#168;W"&#241;m           > A8 57 22 F1 6D 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000026DF1220920, 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 0x0000026DF1224E60, 16 bytes long.
 Data: < W"&#241;m           > 80 57 22 F1 6D 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000026DF1225780, 992 bytes long.
 Data: <`N"&#241;m    	"&#241;m   > 60 4E 22 F1 6D 02 00 00 20 09 22 F1 6D 02 00 00 
{90} normal block at 0x0000026DF12208C0, 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 0x0000026DF121D710, 16 bytes long.
 Data: <0&#174; &#241;m           > 30 AE 20 F1 6D 02 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x0000026DF120AE30, 40 bytes long.
 Data: < &#215;!&#241;m   &#192; "&#241;m   > 10 D7 21 F1 6D 02 00 00 C0 08 22 F1 6D 02 00 00 
{67} normal block at 0x0000026DF121CD60, 16 bytes long.
 Data: < &#234; &#241;&#247;           > 80 EA 10 F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000026DF121D120, 16 bytes long.
 Data: <@&#233; &#241;&#247;           > 40 E9 10 F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000026DF121D1C0, 16 bytes long.
 Data: <&#248;W &#241;&#247;           > F8 57 0D F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000026DF121D670, 16 bytes long.
 Data: <&#216;W &#241;&#247;           > D8 57 0D F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000026DF121CDB0, 16 bytes long.
 Data: <P  &#241;&#247;           > 50 04 0D F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000026DF121D300, 16 bytes long.
 Data: <0  &#241;&#247;           > 30 04 0D F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000026DF121D260, 16 bytes long.
 Data: <&#224;  &#241;&#247;           > E0 02 0D F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000026DF121D620, 16 bytes long.
 Data: <   &#241;&#247;           > 10 04 0D F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000026DF121CEF0, 16 bytes long.
 Data: <p  &#241;&#247;           > 70 04 0D F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000026DF121CD10, 16 bytes long.
 Data: < &#192; &#241;&#247;           > 18 C0 0B F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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