Task 38584567

Name JNK1_A25_A38_r0_1-QUICO_ATM_GAFF2_LOMAP_JNK1_3-4-5-RND2484_0
Workunit 31548120
Created 17 Dec 2025, 18:32:47 UTC
Sent 17 Dec 2025, 18:32:53 UTC
Report deadline 22 Dec 2025, 18:32:53 UTC
Received 17 Dec 2025, 22:42:14 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 613032
Run time 3 hours 51 min 10 sec
CPU time 3 hours 47 min 19 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 60,326.32 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 749.65 MB
Peak swap size 13.06 GB
Peak disk usage 3.57 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
19:51:27 (30796): wrapper (7.9.26016): starting
19:51:27 (30796): 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
19:51:29 (30796): Library/usr/bin/tar.exe exited; CPU time 0.000000
19:51:29 (30796): 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
23:41:37 (30796): C:/Windows/system32/cmd.exe exited; CPU time 13639.968750
23:41:37 (30796): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 278403779 bytes.
Dumping objects ->
{3835568} normal block at 0x0000019AC927CD10, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835557} normal block at 0x0000019AC927CFB0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835546} normal block at 0x0000019AC927D5D0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835535} normal block at 0x0000019AC927CA70, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835524} normal block at 0x0000019AC927CCA0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835493} normal block at 0x0000019ACAF49290, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835482} normal block at 0x0000019ACAF62870, 102 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) : {3835479} normal block at 0x0000019AC9251120, 8 bytes long.
 Data: <  s&#201;&#154;   > 00 00 73 C9 9A 01 00 00 
{3834697} normal block at 0x0000019ACAF62BE0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833969} normal block at 0x0000019AC9251B20, 8 bytes long.
 Data: <&#224; &#250;&#202;&#154;   > E0 8D FA CA 9A 01 00 00 
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x0000019AC92467E0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x0000019AC9244E60, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{300} normal block at 0x0000019AC925A0D0, 16 bytes long.
 Data: <&#232;&#166;%&#201;&#154;           > E8 A6 25 C9 9A 01 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x0000019AC9259FE0, 16 bytes long.
 Data: <&#192;&#166;%&#201;&#154;           > C0 A6 25 C9 9A 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000019AC9253450, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{297} normal block at 0x0000019AC925A350, 16 bytes long.
 Data: < &#166;%&#201;&#154;           > 98 A6 25 C9 9A 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000019AC9259D60, 16 bytes long.
 Data: <p&#166;%&#201;&#154;           > 70 A6 25 C9 9A 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000019AC9259BD0, 16 bytes long.
 Data: <H&#166;%&#201;&#154;           > 48 A6 25 C9 9A 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000019AC9259D10, 16 bytes long.
 Data: < &#166;%&#201;&#154;           > 20 A6 25 C9 9A 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000019AC9254E70, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{292} normal block at 0x0000019AC9259A90, 16 bytes long.
 Data: <&#232;9$&#201;&#154;           > E8 39 24 C9 9A 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000019AC9253A50, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{290} normal block at 0x0000019AC9259B80, 16 bytes long.
 Data: <&#192;9$&#201;&#154;           > C0 39 24 C9 9A 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000019AC9259A40, 16 bytes long.
 Data: < 9$&#201;&#154;           > 98 39 24 C9 9A 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000019AC9259B30, 16 bytes long.
 Data: <p9$&#201;&#154;           > 70 39 24 C9 9A 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000019AC925A080, 16 bytes long.
 Data: <H9$&#201;&#154;           > 48 39 24 C9 9A 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000019AC9259C70, 16 bytes long.
 Data: < 9$&#201;&#154;           > 20 39 24 C9 9A 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000019AC92599F0, 16 bytes long.
 Data: <&#248;8$&#201;&#154;           > F8 38 24 C9 9A 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000019AC92540B0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{282} normal block at 0x0000019AC92599A0, 16 bytes long.
 Data: <&#208;8$&#201;&#154;           > D0 38 24 C9 9A 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000019AC92438D0, 320 bytes long.
 Data: <&#160; %&#201;&#154;   &#176;@%&#201;&#154;   > A0 99 25 C9 9A 01 00 00 B0 40 25 C9 9A 01 00 00 
{280} normal block at 0x0000019AC92596D0, 16 bytes long.
 Data: < &#166;%&#201;&#154;           > 00 A6 25 C9 9A 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000019AC9259DB0, 16 bytes long.
 Data: <&#216;&#165;%&#201;&#154;           > D8 A5 25 C9 9A 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000019AC92532D0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{277} normal block at 0x0000019AC9259950, 16 bytes long.
 Data: <&#176;&#165;%&#201;&#154;           > B0 A5 25 C9 9A 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000019AC92533F0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{275} normal block at 0x0000019AC9259900, 16 bytes long.
 Data: <&#248;&#164;%&#201;&#154;           > F8 A4 25 C9 9A 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000019AC9259CC0, 16 bytes long.
 Data: <&#208;&#164;%&#201;&#154;           > D0 A4 25 C9 9A 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000019AC9259630, 16 bytes long.
 Data: <&#168;&#164;%&#201;&#154;           > A8 A4 25 C9 9A 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000019AC925A260, 16 bytes long.
 Data: < &#164;%&#201;&#154;           > 80 A4 25 C9 9A 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000019AC92594F0, 16 bytes long.
 Data: <X&#164;%&#201;&#154;           > 58 A4 25 C9 9A 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000019AC9259AE0, 16 bytes long.
 Data: <0&#164;%&#201;&#154;           > 30 A4 25 C9 9A 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000019AC925A210, 16 bytes long.
 Data: <@L%&#201;&#154;           > 40 4C 25 C9 9A 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000019AC9254C40, 40 bytes long.
 Data: < &#162;%&#201;&#154;    &#146;&#244;&#202;&#154;   > 10 A2 25 C9 9A 01 00 00 90 92 F4 CA 9A 01 00 00 
{266} normal block at 0x0000019AC92597C0, 16 bytes long.
 Data: < &#164;%&#201;&#154;           > 10 A4 25 C9 9A 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000019AC9259540, 16 bytes long.
 Data: <&#232;&#163;%&#201;&#154;           > E8 A3 25 C9 9A 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000019AC92541D0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{263} normal block at 0x0000019AC9259720, 16 bytes long.
 Data: <&#192;&#163;%&#201;&#154;           > C0 A3 25 C9 9A 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000019AC925A3C0, 992 bytes long.
 Data: < &#151;%&#201;&#154;   &#208;A%&#201;&#154;   > 20 97 25 C9 9A 01 00 00 D0 41 25 C9 9A 01 00 00 
{98} normal block at 0x0000019AC9253630, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{97} normal block at 0x0000019AC92510D0, 16 bytes long.
 Data: <0P%&#201;&#154;           > 30 50 25 C9 9A 01 00 00 00 00 00 00 00 00 00 00 
{96} normal block at 0x0000019AC9255030, 40 bytes long.
 Data: <&#208; %&#201;&#154;   06%&#201;&#154;   > D0 10 25 C9 9A 01 00 00 30 36 25 C9 9A 01 00 00 
{75} normal block at 0x0000019AC92519E0, 16 bytes long.
 Data: < &#234;&#186;Y&#247;           > 80 EA BA 59 F7 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x0000019AC9251620, 16 bytes long.
 Data: <@&#233;&#186;Y&#247;           > 40 E9 BA 59 F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x0000019AC9251670, 16 bytes long.
 Data: <&#248;W&#183;Y&#247;           > F8 57 B7 59 F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000019AC9251030, 16 bytes long.
 Data: <&#216;W&#183;Y&#247;           > D8 57 B7 59 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000019AC9251F30, 16 bytes long.
 Data: <P &#183;Y&#247;           > 50 04 B7 59 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000019AC9251DA0, 16 bytes long.
 Data: <0 &#183;Y&#247;           > 30 04 B7 59 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000019AC92515D0, 16 bytes long.
 Data: <&#224; &#183;Y&#247;           > E0 02 B7 59 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000019AC9251940, 16 bytes long.
 Data: <  &#183;Y&#247;           > 10 04 B7 59 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000019AC9251530, 16 bytes long.
 Data: <p &#183;Y&#247;           > 70 04 B7 59 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000019AC9251300, 16 bytes long.
 Data: < &#192;&#181;Y&#247;           > 18 C0 B5 59 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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