Task 38582962

Name JNK1_A28_A14_r2_1-QUICO_ATM_GAFF2_LOMAP_JNK1_3-3-5-RND4074_0
Workunit 31547182
Created 13 Dec 2025, 15:54:52 UTC
Sent 13 Dec 2025, 15:54:58 UTC
Report deadline 18 Dec 2025, 15:54:58 UTC
Received 13 Dec 2025, 22:02:04 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 637469
Run time 2 hours 41 min 49 sec
CPU time 2 hours 41 min 49 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,520.73 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 668.95 MB
Peak swap size 10.04 GB
Peak disk usage 3.56 GB

Stderr output

<core_client_version>8.0.4</core_client_version>
<![CDATA[
<stderr_txt>
20:19:53 (35384): wrapper (7.9.26016): starting
20:19:53 (35384): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A28_A14_0.pdb
QB_A28_A14_0.xml
QB_A28_A14_equil.pdb
QB_A28_A14.inpcrd
QB_A28_A14_input.yaml
QB_A28_A14_mdlambda.pdb
QB_A28_A14_min.pdb
QB_A28_A14_npt.pdb
QB_A28_A14_out_merged_nowater.pdb
QB_A28_A14.pdb
QB_A28_A14.prmtop
QB_A28_A14_sys.xml
QB_A28_A14_therm.pdb
run.bat
run.sh
20:19:54 (35384): Library/usr/bin/tar.exe exited; CPU time 0.000000
20:19:54 (35384): 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\2\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\2\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
22:57:42 (35384): C:/Windows/system32/cmd.exe exited; CPU time 9709.265625
22:57:42 (35384): 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: 178138999 bytes.
Dumping objects ->
{3835638} normal block at 0x00000237014AD8F0, 48 bytes long.
 Data: <PATH=X:\BOINC_DA> 50 41 54 48 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835627} normal block at 0x00000237014AD260, 48 bytes long.
 Data: <HOME=X:\BOINC_DA> 48 4F 4D 45 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835616} normal block at 0x000002377F7151C0, 48 bytes long.
 Data: <TMP=X:\BOINC_DAT> 54 4D 50 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 54 
{3835605} normal block at 0x000002377F715230, 48 bytes long.
 Data: <TEMP=X:\BOINC_DA> 54 45 4D 50 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835594} normal block at 0x000002377F7150E0, 48 bytes long.
 Data: <TMPDIR=X:\BOINC_> 54 4D 50 44 49 52 3D 58 3A 5C 42 4F 49 4E 43 5F 
{3835563} normal block at 0x00000237014FA500, 64 bytes long.
 Data: <PATH=X:\BOINC_DA> 50 41 54 48 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835552} normal block at 0x0000023701509BE0, 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) : {3835549} normal block at 0x000002377F70DEE0, 8 bytes long.
 Data: <  n 7   > 00 00 6E 7F 37 02 00 00 
{3834728} normal block at 0x00000237015099E0, 195 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 0x000002377F70DD00, 8 bytes long.
 Data: <@JX 7   > 40 4A 58 01 37 02 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x000002377F7016F0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002377F701B80, 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 0x000002377F7164B0, 16 bytes long.
 Data: <Xlq 7           > 58 6C 71 7F 37 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002377F715A10, 16 bytes long.
 Data: <0lq 7           > 30 6C 71 7F 37 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002377F711020, 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 0x000002377F715C90, 16 bytes long.
 Data: < lq 7           > 08 6C 71 7F 37 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002377F715DD0, 16 bytes long.
 Data: <&#224;kq 7           > E0 6B 71 7F 37 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002377F7159C0, 16 bytes long.
 Data: <&#184;kq 7           > B8 6B 71 7F 37 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002377F716460, 16 bytes long.
 Data: < kq 7           > 90 6B 71 7F 37 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002377F7152A0, 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 0x000002377F716500, 16 bytes long.
 Data: <  q 7           > 18 0D 71 7F 37 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002377F711560, 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 0x000002377F715C40, 16 bytes long.
 Data: <&#240; q 7           > F0 0C 71 7F 37 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002377F715970, 16 bytes long.
 Data: <&#200; q 7           > C8 0C 71 7F 37 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002377F716050, 16 bytes long.
 Data: <&#160; q 7           > A0 0C 71 7F 37 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002377F715D80, 16 bytes long.
 Data: <x q 7           > 78 0C 71 7F 37 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002377F7168C0, 16 bytes long.
 Data: <P q 7           > 50 0C 71 7F 37 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002377F7163C0, 16 bytes long.
 Data: <( q 7           > 28 0C 71 7F 37 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002377F711500, 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 0x000002377F7162D0, 16 bytes long.
 Data: <  q 7           > 00 0C 71 7F 37 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002377F710C00, 320 bytes long.
 Data: <&#208;bq 7     q 7   > D0 62 71 7F 37 02 00 00 00 15 71 7F 37 02 00 00 
{272} normal block at 0x000002377F716000, 16 bytes long.
 Data: <pkq 7           > 70 6B 71 7F 37 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002377F715F10, 16 bytes long.
 Data: <Hkq 7           > 48 6B 71 7F 37 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002377F7112C0, 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 0x000002377F716870, 16 bytes long.
 Data: < kq 7           > 20 6B 71 7F 37 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002377F711320, 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 0x000002377F716370, 16 bytes long.
 Data: <hjq 7           > 68 6A 71 7F 37 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002377F716820, 16 bytes long.
 Data: <@jq 7           > 40 6A 71 7F 37 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002377F716640, 16 bytes long.
 Data: < jq 7           > 18 6A 71 7F 37 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002377F7167D0, 16 bytes long.
 Data: <&#240;iq 7           > F0 69 71 7F 37 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002377F715FB0, 16 bytes long.
 Data: <&#200;iq 7           > C8 69 71 7F 37 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002377F715BA0, 16 bytes long.
 Data: <&#160;iq 7           > A0 69 71 7F 37 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002377F716280, 16 bytes long.
 Data: <`Mq 7           > 60 4D 71 7F 37 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002377F714D60, 40 bytes long.
 Data: < bq 7    &#165;O 7   > 80 62 71 7F 37 02 00 00 00 A5 4F 01 37 02 00 00 
{258} normal block at 0x000002377F715B00, 16 bytes long.
 Data: < iq 7           > 80 69 71 7F 37 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000002377F715BF0, 16 bytes long.
 Data: <Xiq 7           > 58 69 71 7F 37 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000002377F7111A0, 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 0x000002377F716780, 16 bytes long.
 Data: <0iq 7           > 30 69 71 7F 37 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000002377F716930, 992 bytes long.
 Data: < gq 7   &#160; q 7   > 80 67 71 7F 37 02 00 00 A0 11 71 7F 37 02 00 00 
{90} normal block at 0x000002377F7110E0, 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 0x000002377F70DAD0, 16 bytes long.
 Data: <&#224; p 7           > E0 03 70 7F 37 02 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x000002377F7003E0, 40 bytes long.
 Data: <&#208;&#218;p 7   &#224; q 7   > D0 DA 70 7F 37 02 00 00 E0 10 71 7F 37 02 00 00 
{67} normal block at 0x000002377F70D760, 16 bytes long.
 Data: < &#234;t&#170;&#246;           > 80 EA 74 AA F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002377F70D670, 16 bytes long.
 Data: <@&#233;t&#170;&#246;           > 40 E9 74 AA F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002377F70D8A0, 16 bytes long.
 Data: <&#248;Wq&#170;&#246;           > F8 57 71 AA F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002377F70D490, 16 bytes long.
 Data: <&#216;Wq&#170;&#246;           > D8 57 71 AA F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002377F70DA80, 16 bytes long.
 Data: <P q&#170;&#246;           > 50 04 71 AA F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002377F70D530, 16 bytes long.
 Data: <0 q&#170;&#246;           > 30 04 71 AA F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002377F70DB20, 16 bytes long.
 Data: <&#224; q&#170;&#246;           > E0 02 71 AA F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002377F70D1C0, 16 bytes long.
 Data: <  q&#170;&#246;           > 10 04 71 AA F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000002377F70E110, 16 bytes long.
 Data: <p q&#170;&#246;           > 70 04 71 AA F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000002377F70D5D0, 16 bytes long.
 Data: < &#192;o&#170;&#246;           > 18 C0 6F AA F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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