Task 38609912

Name JNK1_A17_A21_r0_1-QUICO_ATM_OpenFF_JNK1-1-6-RND1858_0
Workunit 31562900
Created 15 Apr 2026, 4:22:20 UTC
Sent 15 Apr 2026, 4:22:25 UTC
Report deadline 20 Apr 2026, 4:22:25 UTC
Received 15 Apr 2026, 18:41:07 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 617454
Run time 5 hours 6 min 18 sec
CPU time 4 hours 58 min 55 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 37,179.72 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 638.93 MB
Peak swap size 8.48 GB
Peak disk usage 3.07 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
15:12:13 (4872): wrapper (7.9.26016): starting
15:12:13 (4872): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A17_A21_0.pdb
QB_A17_A21_0.xml
QB_A17_A21.inpcrd
QB_A17_A21_input.yaml
QB_A17_A21.pdb
QB_A17_A21.prmtop
QB_A17_A21_sys.xml
run.bat
run.sh
15:12:15 (4872): Library/usr/bin/tar.exe exited; CPU time 0.000000
15:12:15 (4872): 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 'D:\Boinc\Data\slots\4\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 'D:\Boinc\Data\slots\4\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
20:18:18 (4872): C:/Windows/system32/cmd.exe exited; CPU time 17935.265625
20:18:18 (4872): called boinc_finish(0)
0 bytes in 0 Free Blocks.
458 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: 331982995 bytes.
Dumping objects ->
{3835280} normal block at 0x0000022D9A68C620, 48 bytes long.
 Data: <PATH=D:\Boinc\Da> 50 41 54 48 3D 44 3A 5C 42 6F 69 6E 63 5C 44 61 
{3835269} normal block at 0x0000022D9A7268B0, 32 bytes long.
 Data: <HOME=D:\Boinc\Da> 48 4F 4D 45 3D 44 3A 5C 42 6F 69 6E 63 5C 44 61 
{3835258} normal block at 0x0000022D9A726790, 32 bytes long.
 Data: <TMP=D:\Boinc\Dat> 54 4D 50 3D 44 3A 5C 42 6F 69 6E 63 5C 44 61 74 
{3835247} normal block at 0x0000022D9A7269D0, 32 bytes long.
 Data: <TEMP=D:\Boinc\Da> 54 45 4D 50 3D 44 3A 5C 42 6F 69 6E 63 5C 44 61 
{3835236} normal block at 0x0000022D9A726A30, 32 bytes long.
 Data: <TMPDIR=D:\Boinc\> 54 4D 50 44 49 52 3D 44 3A 5C 42 6F 69 6E 63 5C 
{3835205} normal block at 0x0000022D9A68CE00, 48 bytes long.
 Data: <PATH=D:\Boinc\Da> 50 41 54 48 3D 44 3A 5C 42 6F 69 6E 63 5C 44 61 
{3835194} normal block at 0x0000022D98A0CF20, 141 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) : {3835191} normal block at 0x0000022D989ADAD0, 8 bytes long.
 Data: <  &#243; -   > 00 00 F3 98 2D 02 00 00 
{3834568} normal block at 0x0000022D98A0D9B0, 141 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833957} normal block at 0x0000022D989AD8F0, 8 bytes long.
 Data: <&#176;&#216;  -   > B0 D8 99 98 2D 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000022D989A1580, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000022D9899F490, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x0000022D989B5F10, 16 bytes long.
 Data: <&#168;b&#155; -           > A8 62 9B 98 2D 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000022D989B5420, 16 bytes long.
 Data: < b&#155; -           > 80 62 9B 98 2D 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000022D989B0780, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x0000022D989B5A60, 16 bytes long.
 Data: <Xb&#155; -           > 58 62 9B 98 2D 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000022D989B5650, 16 bytes long.
 Data: <0b&#155; -           > 30 62 9B 98 2D 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000022D989B59C0, 16 bytes long.
 Data: < b&#155; -           > 08 62 9B 98 2D 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000022D989B5BA0, 16 bytes long.
 Data: <&#224;a&#155; -           > E0 61 9B 98 2D 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000022D989B3220, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x0000022D989B5A10, 16 bytes long.
 Data: <XN&#155; -           > 58 4E 9B 98 2D 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000022D989B1500, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x0000022D989B51F0, 16 bytes long.
 Data: <0N&#155; -           > 30 4E 9B 98 2D 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000022D989B5240, 16 bytes long.
 Data: < N&#155; -           > 08 4E 9B 98 2D 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000022D989B54C0, 16 bytes long.
 Data: <&#224;M&#155; -           > E0 4D 9B 98 2D 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000022D989B56A0, 16 bytes long.
 Data: <&#184;M&#155; -           > B8 4D 9B 98 2D 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000022D989B5830, 16 bytes long.
 Data: < M&#155; -           > 90 4D 9B 98 2D 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000022D989B55B0, 16 bytes long.
 Data: <hM&#155; -           > 68 4D 9B 98 2D 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000022D989B1260, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x0000022D989B5C40, 16 bytes long.
 Data: <@M&#155; -           > 40 4D 9B 98 2D 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000022D989B4D40, 320 bytes long.
 Data: <@\&#155; -   ` &#155; -   > 40 5C 9B 98 2D 02 00 00 60 12 9B 98 2D 02 00 00 
{274} normal block at 0x0000022D989B51A0, 16 bytes long.
 Data: <&#192;a&#155; -           > C0 61 9B 98 2D 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000022D989B5EC0, 16 bytes long.
 Data: < a&#155; -           > 98 61 9B 98 2D 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000022D989B1200, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x0000022D989B58D0, 16 bytes long.
 Data: <pa&#155; -           > 70 61 9B 98 2D 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000022D989B0F00, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x0000022D989B5010, 16 bytes long.
 Data: <&#184;`&#155; -           > B8 60 9B 98 2D 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000022D989B5B00, 16 bytes long.
 Data: < `&#155; -           > 90 60 9B 98 2D 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000022D989B53D0, 16 bytes long.
 Data: <h`&#155; -           > 68 60 9B 98 2D 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000022D989B5150, 16 bytes long.
 Data: <@`&#155; -           > 40 60 9B 98 2D 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000022D989B5880, 16 bytes long.
 Data: < `&#155; -           > 18 60 9B 98 2D 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000022D989B5D80, 16 bytes long.
 Data: <&#240;_&#155; -           > F0 5F 9B 98 2D 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000022D989B5600, 16 bytes long.
 Data: <@1&#155; -           > 40 31 9B 98 2D 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000022D989B3140, 40 bytes long.
 Data: < V&#155; -    &#206;h&#154;-   > 00 56 9B 98 2D 02 00 00 00 CE 68 9A 2D 02 00 00 
{260} normal block at 0x0000022D989B5330, 16 bytes long.
 Data: <&#208;_&#155; -           > D0 5F 9B 98 2D 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000022D989B52E0, 16 bytes long.
 Data: <&#168;_&#155; -           > A8 5F 9B 98 2D 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000022D989B10E0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x0000022D989B50B0, 16 bytes long.
 Data: < _&#155; -           > 80 5F 9B 98 2D 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000022D989B5F80, 992 bytes long.
 Data: <&#176;P&#155; -   &#224; &#155; -   > B0 50 9B 98 2D 02 00 00 E0 10 9B 98 2D 02 00 00 
{92} normal block at 0x0000022D989B0660, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x0000022D989AD580, 16 bytes long.
 Data: <&#192;4&#155; -           > C0 34 9B 98 2D 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x0000022D989B34C0, 40 bytes long.
 Data: < &#213;&#154; -   ` &#155; -   > 80 D5 9A 98 2D 02 00 00 60 06 9B 98 2D 02 00 00 
{69} normal block at 0x0000022D989AD1C0, 16 bytes long.
 Data: < &#234;&#221;&#187;&#247;           > 80 EA DD BB F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000022D989AD260, 16 bytes long.
 Data: <@&#233;&#221;&#187;&#247;           > 40 E9 DD BB F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000022D989AD620, 16 bytes long.
 Data: <&#248;W&#218;&#187;&#247;           > F8 57 DA BB F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000022D989AD4E0, 16 bytes long.
 Data: <&#216;W&#218;&#187;&#247;           > D8 57 DA BB F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000022D989AD8A0, 16 bytes long.
 Data: <P &#218;&#187;&#247;           > 50 04 DA BB F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000022D989AD3A0, 16 bytes long.
 Data: <0 &#218;&#187;&#247;           > 30 04 DA BB F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000022D989AD530, 16 bytes long.
 Data: <&#224; &#218;&#187;&#247;           > E0 02 DA BB F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000022D989ACD60, 16 bytes long.
 Data: <  &#218;&#187;&#247;           > 10 04 DA BB F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000022D989AD800, 16 bytes long.
 Data: <p &#218;&#187;&#247;           > 70 04 DA BB F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000022D989AD490, 16 bytes long.
 Data: < &#192;&#216;&#187;&#247;           > 18 C0 D8 BB F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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