Task 38603135

Name JNK1_A17_A21_r0_1-QUICO_ATM_GAFF2_NAGL_JNK1-5-6-RND8179_1
Workunit 31557442
Created 10 Apr 2026, 12:47:53 UTC
Sent 10 Apr 2026, 12:48:00 UTC
Report deadline 15 Apr 2026, 12:48:00 UTC
Received 10 Apr 2026, 16:05:13 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 610797
Run time 2 hours 51 min 15 sec
CPU time 2 hours 51 min 15 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 56,780.07 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 749.93 MB
Peak swap size 13.07 GB
Peak disk usage 3.07 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
15:16:19 (16980): wrapper (7.9.26016): starting
15:16:19 (16980): 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
15:16:20 (16980): Library/usr/bin/tar.exe exited; CPU time 0.000000
15:16:20 (16980): 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:\DataBOINC\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:\DataBOINC\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
18:04:02 (16980): C:/Windows/system32/cmd.exe exited; CPU time 10275.625000
18:04:02 (16980): called boinc_finish(0)
0 bytes in 0 Free Blocks.
380 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: 175097681 bytes.
Dumping objects ->
{3835599} normal block at 0x000002B106245530, 48 bytes long.
 Data: <PATH=C:\DataBOIN> 50 41 54 48 3D 43 3A 5C 44 61 74 61 42 4F 49 4E 
{3835588} normal block at 0x000002B107FF7220, 32 bytes long.
 Data: <HOME=C:\DataBOIN> 48 4F 4D 45 3D 43 3A 5C 44 61 74 61 42 4F 49 4E 
{3835577} normal block at 0x000002B107FF71C0, 32 bytes long.
 Data: <TMP=C:\DataBOINC> 54 4D 50 3D 43 3A 5C 44 61 74 61 42 4F 49 4E 43 
{3835566} normal block at 0x000002B107FF7460, 32 bytes long.
 Data: <TEMP=C:\DataBOIN> 54 45 4D 50 3D 43 3A 5C 44 61 74 61 42 4F 49 4E 
{3835555} normal block at 0x000002B107FF7820, 32 bytes long.
 Data: <TMPDIR=C:\DataBO> 54 4D 50 44 49 52 3D 43 3A 5C 44 61 74 61 42 4F 
{3835524} normal block at 0x000002B1062454C0, 48 bytes long.
 Data: <PATH=C:\DataBOIN> 50 41 54 48 3D 43 3A 5C 44 61 74 61 42 4F 49 4E 
{3835513} normal block at 0x000002B107FBF3A0, 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) : {3835510} normal block at 0x000002B10623DF10, 8 bytes long.
 Data: <  | &#177;   > 00 00 7C 06 B1 02 00 00 
{3834710} normal block at 0x000002B107FBEAB0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833959} normal block at 0x000002B10623DB50, 8 bytes long.
 Data: < K  &#177;   > 20 4B 03 08 B1 02 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000002B106230E80, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000002B1062325A0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x000002B106246990, 16 bytes long.
 Data: <Xo$ &#177;           > 58 6F 24 06 B1 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002B106246580, 16 bytes long.
 Data: <0o$ &#177;           > 30 6F 24 06 B1 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002B10623F860, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x000002B106245CC0, 16 bytes long.
 Data: < o$ &#177;           > 08 6F 24 06 B1 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002B106246030, 16 bytes long.
 Data: <&#224;n$ &#177;           > E0 6E 24 06 B1 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002B106246B20, 16 bytes long.
 Data: <&#184;n$ &#177;           > B8 6E 24 06 B1 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002B106245DB0, 16 bytes long.
 Data: < n$ &#177;           > 90 6E 24 06 B1 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002B106245760, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x000002B106246A30, 16 bytes long.
 Data: <&#232;,# &#177;           > E8 2C 23 06 B1 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002B10623FD40, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x000002B106245E50, 16 bytes long.
 Data: <&#192;,# &#177;           > C0 2C 23 06 B1 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002B106245D60, 16 bytes long.
 Data: < ,# &#177;           > 98 2C 23 06 B1 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002B106245F90, 16 bytes long.
 Data: <p,# &#177;           > 70 2C 23 06 B1 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002B1062468A0, 16 bytes long.
 Data: <H,# &#177;           > 48 2C 23 06 B1 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002B106245C70, 16 bytes long.
 Data: < ,# &#177;           > 20 2C 23 06 B1 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002B1062461C0, 16 bytes long.
 Data: <&#248;+# &#177;           > F8 2B 23 06 B1 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002B10623FF20, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x000002B106245EA0, 16 bytes long.
 Data: <&#208;+# &#177;           > D0 2B 23 06 B1 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002B106232BD0, 320 bytes long.
 Data: <&#160;^$ &#177;    &#255;# &#177;   > A0 5E 24 06 B1 02 00 00 20 FF 23 06 B1 02 00 00 
{275} normal block at 0x000002B106246850, 16 bytes long.
 Data: <pn$ &#177;           > 70 6E 24 06 B1 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002B106246BC0, 16 bytes long.
 Data: <Hn$ &#177;           > 48 6E 24 06 B1 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002B10623F8C0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x000002B106246760, 16 bytes long.
 Data: < n$ &#177;           > 20 6E 24 06 B1 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002B106240340, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x000002B1062469E0, 16 bytes long.
 Data: <hm$ &#177;           > 68 6D 24 06 B1 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002B106246800, 16 bytes long.
 Data: <@m$ &#177;           > 40 6D 24 06 B1 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002B1062465D0, 16 bytes long.
 Data: < m$ &#177;           > 18 6D 24 06 B1 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002B1062464E0, 16 bytes long.
 Data: <&#240;l$ &#177;           > F0 6C 24 06 B1 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002B106246490, 16 bytes long.
 Data: <&#200;l$ &#177;           > C8 6C 24 06 B1 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002B106246710, 16 bytes long.
 Data: <&#160;l$ &#177;           > A0 6C 24 06 B1 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002B106245F40, 16 bytes long.
 Data: < S$ &#177;           > 00 53 24 06 B1 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002B106245300, 40 bytes long.
 Data: <@_$ &#177;   &#192;T$ &#177;   > 40 5F 24 06 B1 02 00 00 C0 54 24 06 B1 02 00 00 
{261} normal block at 0x000002B1062467B0, 16 bytes long.
 Data: < l$ &#177;           > 80 6C 24 06 B1 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002B106245EF0, 16 bytes long.
 Data: <Xl$ &#177;           > 58 6C 24 06 B1 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002B10623FCE0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x000002B106246440, 16 bytes long.
 Data: <0l$ &#177;           > 30 6C 24 06 B1 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000002B106246C30, 992 bytes long.
 Data: <@d$ &#177;   &#224;&#252;# &#177;   > 40 64 24 06 B1 02 00 00 E0 FC 23 06 B1 02 00 00 
{93} normal block at 0x000002B10623FBC0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x000002B10623E190, 16 bytes long.
 Data: <&#224;&#213;" &#177;           > E0 D5 22 06 B1 02 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000002B10622D5E0, 40 bytes long.
 Data: < &#225;# &#177;   &#192;&#251;# &#177;   > 90 E1 23 06 B1 02 00 00 C0 FB 23 06 B1 02 00 00 
{70} normal block at 0x000002B10623D740, 16 bytes long.
 Data: < &#234;&#222;6&#246;           > 80 EA DE 36 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002B10623E140, 16 bytes long.
 Data: <@&#233;&#222;6&#246;           > 40 E9 DE 36 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002B10623E460, 16 bytes long.
 Data: <&#248;W&#219;6&#246;           > F8 57 DB 36 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002B10623D600, 16 bytes long.
 Data: <&#216;W&#219;6&#246;           > D8 57 DB 36 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002B10623DFB0, 16 bytes long.
 Data: <P &#219;6&#246;           > 50 04 DB 36 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002B10623E0F0, 16 bytes long.
 Data: <0 &#219;6&#246;           > 30 04 DB 36 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002B10623E280, 16 bytes long.
 Data: <&#224; &#219;6&#246;           > E0 02 DB 36 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002B10623E0A0, 16 bytes long.
 Data: <  &#219;6&#246;           > 10 04 DB 36 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002B10623DE70, 16 bytes long.
 Data: <p &#219;6&#246;           > 70 04 DB 36 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002B10623DD80, 16 bytes long.
 Data: < &#192;&#217;6&#246;           > 18 C0 D9 36 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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