Task 38632553

Name JNK1_RE_A19_A14_r0_1-QUICO_ATM_OpenFF23_NAGL_JNK1_RE-3-6-RND6096_0
Workunit 31581453
Created 26 Apr 2026, 13:32:43 UTC
Sent 26 Apr 2026, 13:32:48 UTC
Report deadline 1 May 2026, 13:32:48 UTC
Received 26 Apr 2026, 23:46:48 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 156955
Run time 5 hours 43 min 53 sec
CPU time 5 hours 29 min 50 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 22,244.47 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 702.04 MB
Peak swap size 8.48 GB
Peak disk usage 4.20 GB

Stderr output

<core_client_version>7.24.1</core_client_version>
<![CDATA[
<stderr_txt>
20:03:30 (30032): wrapper (7.9.26016): starting
20:03:30 (30032): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A19_A14_0.pdb
QB_A19_A14_0.xml
QB_A19_A14.inpcrd
QB_A19_A14_input.yaml
QB_A19_A14.pdb
QB_A19_A14.prmtop
QB_A19_A14_sys.xml
run.bat
run.sh
20:03:31 (30032): Library/usr/bin/tar.exe exited; CPU time 0.000000
20:03:31 (30032): 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\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 'D:\Boinc_data\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
01:45:52 (30032): C:/Windows/system32/cmd.exe exited; CPU time 19790.843750
01:45:52 (30032): 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: 431873631 bytes.
Dumping objects ->
{3835307} normal block at 0x0000012C9CC96690, 48 bytes long.
 Data: <PATH=D:\Boinc_da> 50 41 54 48 3D 44 3A 5C 42 6F 69 6E 63 5F 64 61 
{3835296} normal block at 0x0000012C9E8F3E70, 32 bytes long.
 Data: <HOME=D:\Boinc_da> 48 4F 4D 45 3D 44 3A 5C 42 6F 69 6E 63 5F 64 61 
{3835285} normal block at 0x0000012C9E8F3F90, 32 bytes long.
 Data: <TMP=D:\Boinc_dat> 54 4D 50 3D 44 3A 5C 42 6F 69 6E 63 5F 64 61 74 
{3835274} normal block at 0x0000012C9E8F4A10, 32 bytes long.
 Data: <TEMP=D:\Boinc_da> 54 45 4D 50 3D 44 3A 5C 42 6F 69 6E 63 5F 64 61 
{3835263} normal block at 0x0000012C9E8F3A50, 32 bytes long.
 Data: <TMPDIR=D:\Boinc_> 54 4D 50 44 49 52 3D 44 3A 5C 42 6F 69 6E 63 5F 
{3835232} normal block at 0x0000012C9CC96E70, 48 bytes long.
 Data: <PATH=D:\Boinc_da> 50 41 54 48 3D 44 3A 5C 42 6F 69 6E 63 5F 64 61 
{3835221} normal block at 0x0000012C9E8BE040, 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) : {3835218} normal block at 0x0000012C9CC66F90, 8 bytes long.
 Data: <  y&#158;,   > 00 00 79 9E 2C 01 00 00 
{3834570} normal block at 0x0000012C9E8BDAC0, 102 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 0x0000012C9CC66E00, 8 bytes long.
 Data: <&#224;( &#158;,   > E0 28 90 9E 2C 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000012C9CC71A90, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000012C9CC5B540, 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 0x0000012C9CC72BC0, 16 bytes long.
 Data: <&#184;A&#199;&#156;,           > B8 41 C7 9C 2C 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000012C9CC72FD0, 16 bytes long.
 Data: < A&#199;&#156;,           > 90 41 C7 9C 2C 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000012C9CC6C1F0, 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 0x0000012C9CC73200, 16 bytes long.
 Data: <hA&#199;&#156;,           > 68 41 C7 9C 2C 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000012C9CC72B70, 16 bytes long.
 Data: <@A&#199;&#156;,           > 40 41 C7 9C 2C 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000012C9CC72C60, 16 bytes long.
 Data: < A&#199;&#156;,           > 18 41 C7 9C 2C 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000012C9CC72F80, 16 bytes long.
 Data: <&#240;@&#199;&#156;,           > F0 40 C7 9C 2C 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000012C9CC6DE80, 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 0x0000012C9CC73A20, 16 bytes long.
 Data: <h)&#199;&#156;,           > 68 29 C7 9C 2C 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000012C9CC6C070, 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 0x0000012C9CC735C0, 16 bytes long.
 Data: <@)&#199;&#156;,           > 40 29 C7 9C 2C 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000012C9CC73570, 16 bytes long.
 Data: < )&#199;&#156;,           > 18 29 C7 9C 2C 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000012C9CC72B20, 16 bytes long.
 Data: <&#240;(&#199;&#156;,           > F0 28 C7 9C 2C 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000012C9CC72F30, 16 bytes long.
 Data: <&#200;(&#199;&#156;,           > C8 28 C7 9C 2C 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000012C9CC73840, 16 bytes long.
 Data: <&#160;(&#199;&#156;,           > A0 28 C7 9C 2C 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000012C9CC73890, 16 bytes long.
 Data: <x(&#199;&#156;,           > 78 28 C7 9C 2C 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000012C9CC6C8B0, 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 0x0000012C9CC72D00, 16 bytes long.
 Data: <P(&#199;&#156;,           > 50 28 C7 9C 2C 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000012C9CC72850, 320 bytes long.
 Data: < -&#199;&#156;,   &#176;&#200;&#198;&#156;,   > 00 2D C7 9C 2C 01 00 00 B0 C8 C6 9C 2C 01 00 00 
{274} normal block at 0x0000012C9CC72D50, 16 bytes long.
 Data: <&#208;@&#199;&#156;,           > D0 40 C7 9C 2C 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000012C9CC73750, 16 bytes long.
 Data: <&#168;@&#199;&#156;,           > A8 40 C7 9C 2C 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000012C9CC6BF50, 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 0x0000012C9CC73930, 16 bytes long.
 Data: < @&#199;&#156;,           > 80 40 C7 9C 2C 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000012C9CC6C010, 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 0x0000012C9CC73070, 16 bytes long.
 Data: <&#200;?&#199;&#156;,           > C8 3F C7 9C 2C 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000012C9CC73520, 16 bytes long.
 Data: <&#160;?&#199;&#156;,           > A0 3F C7 9C 2C 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000012C9CC734D0, 16 bytes long.
 Data: <x?&#199;&#156;,           > 78 3F C7 9C 2C 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000012C9CC73480, 16 bytes long.
 Data: <P?&#199;&#156;,           > 50 3F C7 9C 2C 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000012C9CC733E0, 16 bytes long.
 Data: <(?&#199;&#156;,           > 28 3F C7 9C 2C 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000012C9CC73700, 16 bytes long.
 Data: < ?&#199;&#156;,           > 00 3F C7 9C 2C 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000012C9CC73340, 16 bytes long.
 Data: <0&#221;&#198;&#156;,           > 30 DD C6 9C 2C 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000012C9CC6DD30, 40 bytes long.
 Data: <@3&#199;&#156;,   pn&#201;&#156;,   > 40 33 C7 9C 2C 01 00 00 70 6E C9 9C 2C 01 00 00 
{260} normal block at 0x0000012C9CC731B0, 16 bytes long.
 Data: <&#224;>&#199;&#156;,           > E0 3E C7 9C 2C 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000012C9CC737A0, 16 bytes long.
 Data: <&#184;>&#199;&#156;,           > B8 3E C7 9C 2C 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000012C9CC6C0D0, 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 0x0000012C9CC73160, 16 bytes long.
 Data: < >&#199;&#156;,           > 90 3E C7 9C 2C 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000012C9CC73E90, 992 bytes long.
 Data: <`1&#199;&#156;,   &#208;&#192;&#198;&#156;,   > 60 31 C7 9C 2C 01 00 00 D0 C0 C6 9C 2C 01 00 00 
{92} normal block at 0x0000012C9CC6BBF0, 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 0x0000012C9CC66EF0, 16 bytes long.
 Data: <@&#224;&#198;&#156;,           > 40 E0 C6 9C 2C 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x0000012C9CC6E040, 40 bytes long.
 Data: <&#240;n&#198;&#156;,   &#240;&#187;&#198;&#156;,   > F0 6E C6 9C 2C 01 00 00 F0 BB C6 9C 2C 01 00 00 
{69} normal block at 0x0000012C9CC66C20, 16 bytes long.
 Data: < &#234;&#229;h&#246;           > 80 EA E5 68 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000012C9CC67AD0, 16 bytes long.
 Data: <@&#233;&#229;h&#246;           > 40 E9 E5 68 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000012C9CC674E0, 16 bytes long.
 Data: <&#248;W&#226;h&#246;           > F8 57 E2 68 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000012C9CC67760, 16 bytes long.
 Data: <&#216;W&#226;h&#246;           > D8 57 E2 68 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000012C9CC675D0, 16 bytes long.
 Data: <P &#226;h&#246;           > 50 04 E2 68 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000012C9CC66C70, 16 bytes long.
 Data: <0 &#226;h&#246;           > 30 04 E2 68 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000012C9CC67B70, 16 bytes long.
 Data: <&#224; &#226;h&#246;           > E0 02 E2 68 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000012C9CC676C0, 16 bytes long.
 Data: <  &#226;h&#246;           > 10 04 E2 68 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000012C9CC66D10, 16 bytes long.
 Data: <p &#226;h&#246;           > 70 04 E2 68 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000012C9CC673F0, 16 bytes long.
 Data: < &#192;&#224;h&#246;           > 18 C0 E0 68 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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