Task 38613848

Name JNK1_A10_A16_r0_2-QUICO_ATM_OpenFF_JNK1-5-6-RND7123_0
Workunit 31566267
Created 17 Apr 2026, 2:52:13 UTC
Sent 17 Apr 2026, 2:52:19 UTC
Report deadline 22 Apr 2026, 2:52:19 UTC
Received 17 Apr 2026, 11:57:11 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 552686
Run time 7 hours 55 min 53 sec
CPU time 7 hours 55 min 53 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 5,159.61 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 630.07 MB
Peak swap size 2.94 GB
Peak disk usage 3.07 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
12:55:47 (30972): wrapper (7.9.26016): starting
12:55:47 (30972): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A10_A16_0.pdb
QB_A10_A16_0.xml
QB_A10_A16.inpcrd
QB_A10_A16_input.yaml
QB_A10_A16.pdb
QB_A10_A16.prmtop
QB_A10_A16_sys.xml
run.bat
run.sh
13:06:36 (30972): Library/usr/bin/tar.exe exited; CPU time 0.109375
13:06:36 (30972): 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 'E:\boincdata\slots\3\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 'E:\boincdata\slots\3\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
21:53:44 (30972): C:/Windows/system32/cmd.exe exited; CPU time 28553.140625
21:53:44 (30972): called boinc_finish(0)
0 bytes in 0 Free Blocks.
176 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: 646849049 bytes.
Dumping objects ->
{3835256} normal block at 0x0000025BB8651920, 48 bytes long.
 Data: <PATH=E:\boincdat> 50 41 54 48 3D 45 3A 5C 62 6F 69 6E 63 64 61 74 
{3835245} normal block at 0x0000025BB86E64F0, 32 bytes long.
 Data: <HOME=E:\boincdat> 48 4F 4D 45 3D 45 3A 5C 62 6F 69 6E 63 64 61 74 
{3835234} normal block at 0x0000025BB86E73F0, 32 bytes long.
 Data: <TMP=E:\boincdata> 54 4D 50 3D 45 3A 5C 62 6F 69 6E 63 64 61 74 61 
{3835223} normal block at 0x0000025BB86E6DF0, 32 bytes long.
 Data: <TEMP=E:\boincdat> 54 45 4D 50 3D 45 3A 5C 62 6F 69 6E 63 64 61 74 
{3835212} normal block at 0x0000025BB86E6F70, 32 bytes long.
 Data: <TMPDIR=E:\boincd> 54 4D 50 44 49 52 3D 45 3A 5C 62 6F 69 6E 63 64 
{3835181} normal block at 0x0000025BB86517D0, 48 bytes long.
 Data: <PATH=E:\boincdat> 50 41 54 48 3D 45 3A 5C 62 6F 69 6E 63 64 61 74 
..\api\boinc_api.cpp(309) : {3835168} normal block at 0x0000025BB60298F0, 8 bytes long.
 Data: <  3&#182;[   > 00 00 33 B6 5B 02 00 00 
{3833959} normal block at 0x0000025BB602A390, 8 bytes long.
 Data: < &#150;r&#184;[   > 10 96 72 B8 5B 02 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x0000025BB6027BE0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000025BB6028E20, 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 0x0000025BB603A0D0, 16 bytes long.
 Data: <&#168;&#175; &#182;[           > A8 AF 03 B6 5B 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000025BB603A300, 16 bytes long.
 Data: < &#175; &#182;[           > 80 AF 03 B6 5B 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000025BB60340A0, 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 0x0000025BB603A080, 16 bytes long.
 Data: <X&#175; &#182;[           > 58 AF 03 B6 5B 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000025BB603A030, 16 bytes long.
 Data: <0&#175; &#182;[           > 30 AF 03 B6 5B 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000025BB603AA80, 16 bytes long.
 Data: < &#175; &#182;[           > 08 AF 03 B6 5B 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000025BB6039EA0, 16 bytes long.
 Data: <&#224;&#174; &#182;[           > E0 AE 03 B6 5B 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000025BB6036600, 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 0x0000025BB603A580, 16 bytes long.
 Data: <8&#150; &#182;[           > 38 96 02 B6 5B 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000025BB6034460, 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 0x0000025BB603A940, 16 bytes long.
 Data: < &#150; &#182;[           > 10 96 02 B6 5B 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000025BB6039D60, 16 bytes long.
 Data: <&#232;&#149; &#182;[           > E8 95 02 B6 5B 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000025BB603AAD0, 16 bytes long.
 Data: <&#192;&#149; &#182;[           > C0 95 02 B6 5B 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000025BB603A170, 16 bytes long.
 Data: < &#149; &#182;[           > 98 95 02 B6 5B 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000025BB603AB20, 16 bytes long.
 Data: <p&#149; &#182;[           > 70 95 02 B6 5B 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000025BB603A8F0, 16 bytes long.
 Data: <H&#149; &#182;[           > 48 95 02 B6 5B 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000025BB6033F20, 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 0x0000025BB603A5D0, 16 bytes long.
 Data: < &#149; &#182;[           > 20 95 02 B6 5B 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000025BB6029520, 320 bytes long.
 Data: <&#208;&#165; &#182;[    ? &#182;[   > D0 A5 03 B6 5B 02 00 00 20 3F 03 B6 5B 02 00 00 
{275} normal block at 0x0000025BB603ABC0, 16 bytes long.
 Data: <&#192;&#174; &#182;[           > C0 AE 03 B6 5B 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000025BB603A990, 16 bytes long.
 Data: < &#174; &#182;[           > 98 AE 03 B6 5B 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000025BB60347C0, 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 0x0000025BB6039D10, 16 bytes long.
 Data: <p&#174; &#182;[           > 70 AE 03 B6 5B 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000025BB60343A0, 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 0x0000025BB6039FE0, 16 bytes long.
 Data: <&#184;&#173; &#182;[           > B8 AD 03 B6 5B 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000025BB6039EF0, 16 bytes long.
 Data: < &#173; &#182;[           > 90 AD 03 B6 5B 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000025BB6039F40, 16 bytes long.
 Data: <h&#173; &#182;[           > 68 AD 03 B6 5B 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000025BB603A530, 16 bytes long.
 Data: <@&#173; &#182;[           > 40 AD 03 B6 5B 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000025BB603A670, 16 bytes long.
 Data: < &#173; &#182;[           > 18 AD 03 B6 5B 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000025BB603A2B0, 16 bytes long.
 Data: <&#240;&#172; &#182;[           > F0 AC 03 B6 5B 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000025BB603A8A0, 16 bytes long.
 Data: < e &#182;[           > 20 65 03 B6 5B 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000025BB6036520, 40 bytes long.
 Data: <&#160;&#168; &#182;[   &#208; e&#184;[   > A0 A8 03 B6 5B 02 00 00 D0 17 65 B8 5B 02 00 00 
{261} normal block at 0x0000025BB603A490, 16 bytes long.
 Data: <&#208;&#172; &#182;[           > D0 AC 03 B6 5B 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000025BB603A4E0, 16 bytes long.
 Data: <&#168;&#172; &#182;[           > A8 AC 03 B6 5B 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000025BB60342E0, 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 0x0000025BB603A210, 16 bytes long.
 Data: < &#172; &#182;[           > 80 AC 03 B6 5B 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000025BB603AC80, 992 bytes long.
 Data: < &#162; &#182;[   &#224;B &#182;[   > 10 A2 03 B6 5B 02 00 00 E0 42 03 B6 5B 02 00 00 
{93} normal block at 0x0000025BB60345E0, 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 0x0000025BB602A660, 16 bytes long.
 Data: < e &#182;[           > 90 65 03 B6 5B 02 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x0000025BB6036590, 40 bytes long.
 Data: <`&#166; &#182;[   &#224;E &#182;[   > 60 A6 02 B6 5B 02 00 00 E0 45 03 B6 5B 02 00 00 
{70} normal block at 0x0000025BB6029A30, 16 bytes long.
 Data: < &#234;+&#151;&#246;           > 80 EA 2B 97 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000025BB602A1B0, 16 bytes long.
 Data: <@&#233;+&#151;&#246;           > 40 E9 2B 97 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000025BB602A200, 16 bytes long.
 Data: <&#248;W(&#151;&#246;           > F8 57 28 97 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000025BB6029F30, 16 bytes long.
 Data: <&#216;W(&#151;&#246;           > D8 57 28 97 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000025BB6029E90, 16 bytes long.
 Data: <P (&#151;&#246;           > 50 04 28 97 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000025BB602A520, 16 bytes long.
 Data: <0 (&#151;&#246;           > 30 04 28 97 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000025BB6029FD0, 16 bytes long.
 Data: <&#224; (&#151;&#246;           > E0 02 28 97 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000025BB6029E40, 16 bytes long.
 Data: <  (&#151;&#246;           > 10 04 28 97 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000025BB602A0C0, 16 bytes long.
 Data: <p (&#151;&#246;           > 70 04 28 97 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000025BB602A110, 16 bytes long.
 Data: < &#192;&&#151;&#246;           > 18 C0 26 97 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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