Task 38583435

Name JNK1_A25_A38_r1_1-QUICO_ATM_GAFF2_LOMAP_JNK1_3-4-5-RND3194_0
Workunit 31547569
Created 14 Dec 2025, 5:03:49 UTC
Sent 14 Dec 2025, 5:03:54 UTC
Report deadline 19 Dec 2025, 5:03:54 UTC
Received 14 Dec 2025, 23:29:31 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 631829
Run time 18 hours 19 min 51 sec
CPU time 18 hours 19 min 51 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 2,184.74 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 669.80 MB
Peak swap size 5.20 GB
Peak disk usage 3.57 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
06:06:08 (25336): wrapper (7.9.26016): starting
06:06:08 (25336): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A25_A38_0.pdb
QB_A25_A38_0.xml
QB_A25_A38_equil.pdb
QB_A25_A38.inpcrd
QB_A25_A38_input.yaml
QB_A25_A38_mdlambda.pdb
QB_A25_A38_min.pdb
QB_A25_A38_npt.pdb
QB_A25_A38_out_merged_nowater.pdb
QB_A25_A38.pdb
QB_A25_A38.prmtop
QB_A25_A38_sys.xml
QB_A25_A38_therm.pdb
run.bat
run.sh
06:06:10 (25336): Library/usr/bin/tar.exe exited; CPU time 4.390625
06:06:10 (25336): 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\20\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\20\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
00:28:59 (25336): C:/Windows/system32/cmd.exe exited; CPU time 65987.281250
00:28:59 (25336): 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: 1030922729 bytes.
Dumping objects ->
{3835196} normal block at 0x0000029F657607D0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835185} normal block at 0x0000029F657614F0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835174} normal block at 0x0000029F65760990, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835163} normal block at 0x0000029F65760ED0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835152} normal block at 0x0000029F657615D0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835121} normal block at 0x0000029F6580F670, 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) : {3835108} normal block at 0x0000029F63CAB930, 8 bytes long.
 Data: <  &#198;c&#159;   > 00 00 C6 63 9F 02 00 00 
{3833949} normal block at 0x0000029F63CABD90, 8 bytes long.
 Data: <p&#228;ve&#159;   > 70 E4 76 65 9F 02 00 00 
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x0000029F63CB5760, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000029F63CB67E0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{290} normal block at 0x0000029F63CB6930, 16 bytes long.
 Data: <&#200;{&#203;c&#159;           > C8 7B CB 63 9F 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000029F63CB68E0, 16 bytes long.
 Data: <&#160;{&#203;c&#159;           > A0 7B CB 63 9F 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000029F63CB20B0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{287} normal block at 0x0000029F63CB77E0, 16 bytes long.
 Data: <x{&#203;c&#159;           > 78 7B CB 63 9F 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000029F63CB6E80, 16 bytes long.
 Data: <P{&#203;c&#159;           > 50 7B CB 63 9F 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000029F63CB76F0, 16 bytes long.
 Data: <({&#203;c&#159;           > 28 7B CB 63 9F 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000029F63CB76A0, 16 bytes long.
 Data: < {&#203;c&#159;           > 00 7B CB 63 9F 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000029F63CB0C80, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{282} normal block at 0x0000029F63CB75B0, 16 bytes long.
 Data: <xg&#203;c&#159;           > 78 67 CB 63 9F 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000029F63CB25F0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{280} normal block at 0x0000029F63CB7560, 16 bytes long.
 Data: <Pg&#203;c&#159;           > 50 67 CB 63 9F 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000029F63CB7650, 16 bytes long.
 Data: <(g&#203;c&#159;           > 28 67 CB 63 9F 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000029F63CB7010, 16 bytes long.
 Data: < g&#203;c&#159;           > 00 67 CB 63 9F 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000029F63CB7510, 16 bytes long.
 Data: <&#216;f&#203;c&#159;           > D8 66 CB 63 9F 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000029F63CB6FC0, 16 bytes long.
 Data: <&#176;f&#203;c&#159;           > B0 66 CB 63 9F 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000029F63CB7380, 16 bytes long.
 Data: < f&#203;c&#159;           > 88 66 CB 63 9F 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000029F63CB1D50, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{272} normal block at 0x0000029F63CB7830, 16 bytes long.
 Data: <`f&#203;c&#159;           > 60 66 CB 63 9F 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000029F63CB6660, 320 bytes long.
 Data: <0x&#203;c&#159;   P &#203;c&#159;   > 30 78 CB 63 9F 02 00 00 50 1D CB 63 9F 02 00 00 
{270} normal block at 0x0000029F63CB6C50, 16 bytes long.
 Data: <&#224;z&#203;c&#159;           > E0 7A CB 63 9F 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000029F63CB6B60, 16 bytes long.
 Data: <&#184;z&#203;c&#159;           > B8 7A CB 63 9F 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000029F63CB2650, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{267} normal block at 0x0000029F63CB72E0, 16 bytes long.
 Data: < z&#203;c&#159;           > 90 7A CB 63 9F 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000029F63CB2590, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{265} normal block at 0x0000029F63CB6C00, 16 bytes long.
 Data: <&#216;y&#203;c&#159;           > D8 79 CB 63 9F 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000029F63CB7740, 16 bytes long.
 Data: <&#176;y&#203;c&#159;           > B0 79 CB 63 9F 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000029F63CB74C0, 16 bytes long.
 Data: < y&#203;c&#159;           > 88 79 CB 63 9F 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000029F63CB7470, 16 bytes long.
 Data: <`y&#203;c&#159;           > 60 79 CB 63 9F 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000029F63CB7240, 16 bytes long.
 Data: <8y&#203;c&#159;           > 38 79 CB 63 9F 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000029F63CB6E30, 16 bytes long.
 Data: < y&#203;c&#159;           > 10 79 CB 63 9F 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000029F63CB6AC0, 16 bytes long.
 Data: <P &#203;c&#159;           > 50 0A CB 63 9F 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000029F63CB0A50, 40 bytes long.
 Data: <&#192;j&#203;c&#159;   p&#246; e&#159;   > C0 6A CB 63 9F 02 00 00 70 F6 80 65 9F 02 00 00 
{256} normal block at 0x0000029F63CB7420, 16 bytes long.
 Data: <&#240;x&#203;c&#159;           > F0 78 CB 63 9F 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000029F63CB7100, 16 bytes long.
 Data: <&#200;x&#203;c&#159;           > C8 78 CB 63 9F 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000029F63CB1FF0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{253} normal block at 0x0000029F63CB7330, 16 bytes long.
 Data: <&#160;x&#203;c&#159;           > A0 78 CB 63 9F 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x0000029F63CB78A0, 992 bytes long.
 Data: <0s&#203;c&#159;   &#240; &#203;c&#159;   > 30 73 CB 63 9F 02 00 00 F0 1F CB 63 9F 02 00 00 
{88} normal block at 0x0000029F63CB1C90, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{87} normal block at 0x0000029F63CAC2E0, 16 bytes long.
 Data: <  &#203;c&#159;           > 90 08 CB 63 9F 02 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x0000029F63CB0890, 40 bytes long.
 Data: <&#224;&#194;&#202;c&#159;     &#203;c&#159;   > E0 C2 CA 63 9F 02 00 00 90 1C CB 63 9F 02 00 00 
{65} normal block at 0x0000029F63CABCF0, 16 bytes long.
 Data: < &#234;&#252; &#246;           > 80 EA FC 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000029F63CAB5C0, 16 bytes long.
 Data: <@&#233;&#252; &#246;           > 40 E9 FC 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000029F63CAB610, 16 bytes long.
 Data: <&#248;W&#249; &#246;           > F8 57 F9 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000029F63CAC060, 16 bytes long.
 Data: <&#216;W&#249; &#246;           > D8 57 F9 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000029F63CABCA0, 16 bytes long.
 Data: <P &#249; &#246;           > 50 04 F9 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000029F63CAB840, 16 bytes long.
 Data: <0 &#249; &#246;           > 30 04 F9 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000029F63CABE80, 16 bytes long.
 Data: <&#224; &#249; &#246;           > E0 02 F9 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000029F63CAC290, 16 bytes long.
 Data: <  &#249; &#246;           > 10 04 F9 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000029F63CABE30, 16 bytes long.
 Data: <p &#249; &#246;           > 70 04 F9 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x0000029F63CABED0, 16 bytes long.
 Data: < &#192;&#247; &#246;           > 18 C0 F7 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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