Task 38631255

Name JNK1_RE_A19_A14_r0_5-QUICO_ATM_OpenFF23_NAGL_JNK1_RE-3-6-RND5672_1
Workunit 31579892
Created 25 Apr 2026, 21:06:19 UTC
Sent 25 Apr 2026, 21:06:22 UTC
Report deadline 30 Apr 2026, 21:06:22 UTC
Received 26 Apr 2026, 7:24:23 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 156955
Run time 5 hours 42 min 58 sec
CPU time 5 hours 25 min 42 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 706.49 MB
Peak swap size 8.48 GB
Peak disk usage 3.07 GB

Stderr output

<core_client_version>7.24.1</core_client_version>
<![CDATA[
<stderr_txt>
03:41:58 (33624): wrapper (7.9.26016): starting
03:41:58 (33624): 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
03:42:03 (33624): Library/usr/bin/tar.exe exited; CPU time 0.000000
03:42:03 (33624): 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\2\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\2\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
09:23:37 (33624): C:/Windows/system32/cmd.exe exited; CPU time 19542.671875
09:23:37 (33624): 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: 431099559 bytes.
Dumping objects ->
{3835307} normal block at 0x000001F320B071D0, 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 0x000001F3227B4290, 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 0x000001F3227B48F0, 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 0x000001F3227B4BF0, 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 0x000001F3227B4890, 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 0x000001F320B07E80, 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 0x000001F32277DCC0, 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 0x000001F320AD86A0, 8 bytes long.
 Data: <  &#165; &#243;   > 00 00 A5 20 F3 01 00 00 
{3834570} normal block at 0x000001F32277D5E0, 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 0x000001F320AD81A0, 8 bytes long.
 Data: < '|"&#243;   > 80 27 7C 22 F3 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001F320AE2CE0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001F320ACB330, 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 0x000001F320AE44F0, 16 bytes long.
 Data: < P&#174; &#243;           > 08 50 AE 20 F3 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001F320AE49F0, 16 bytes long.
 Data: <&#224;O&#174; &#243;           > E0 4F AE 20 F3 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001F320ADCF80, 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 0x000001F320AE44A0, 16 bytes long.
 Data: <&#184;O&#174; &#243;           > B8 4F AE 20 F3 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001F320AE3FA0, 16 bytes long.
 Data: < O&#174; &#243;           > 90 4F AE 20 F3 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001F320AE4AE0, 16 bytes long.
 Data: <hO&#174; &#243;           > 68 4F AE 20 F3 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001F320AE3EB0, 16 bytes long.
 Data: <@O&#174; &#243;           > 40 4F AE 20 F3 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001F320ADEE10, 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 0x000001F320AE4180, 16 bytes long.
 Data: <&#184;;&#174; &#243;           > B8 3B AE 20 F3 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001F320ADD640, 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 0x000001F320AE4720, 16 bytes long.
 Data: < ;&#174; &#243;           > 90 3B AE 20 F3 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001F320AE4040, 16 bytes long.
 Data: <h;&#174; &#243;           > 68 3B AE 20 F3 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001F320AE4900, 16 bytes long.
 Data: <@;&#174; &#243;           > 40 3B AE 20 F3 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001F320AE3F50, 16 bytes long.
 Data: < ;&#174; &#243;           > 18 3B AE 20 F3 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001F320AE4770, 16 bytes long.
 Data: <&#240;:&#174; &#243;           > F0 3A AE 20 F3 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001F320AE3E10, 16 bytes long.
 Data: <&#200;:&#174; &#243;           > C8 3A AE 20 F3 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001F320ADD6A0, 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 0x000001F320AE4450, 16 bytes long.
 Data: <&#160;:&#174; &#243;           > A0 3A AE 20 F3 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001F320AE3AA0, 320 bytes long.
 Data: <PD&#174; &#243;   &#160;&#214;&#173; &#243;   > 50 44 AE 20 F3 01 00 00 A0 D6 AD 20 F3 01 00 00 
{274} normal block at 0x000001F320AE41D0, 16 bytes long.
 Data: < O&#174; &#243;           > 20 4F AE 20 F3 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001F320AE46D0, 16 bytes long.
 Data: <&#248;N&#174; &#243;           > F8 4E AE 20 F3 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001F320ADCEC0, 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 0x000001F320AE3F00, 16 bytes long.
 Data: <&#208;N&#174; &#243;           > D0 4E AE 20 F3 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001F320ADCE00, 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 0x000001F320AE48B0, 16 bytes long.
 Data: < N&#174; &#243;           > 18 4E AE 20 F3 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001F320AE4950, 16 bytes long.
 Data: <&#240;M&#174; &#243;           > F0 4D AE 20 F3 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001F320AE4400, 16 bytes long.
 Data: <&#200;M&#174; &#243;           > C8 4D AE 20 F3 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001F320AE42C0, 16 bytes long.
 Data: <&#160;M&#174; &#243;           > A0 4D AE 20 F3 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001F320AE3DC0, 16 bytes long.
 Data: <xM&#174; &#243;           > 78 4D AE 20 F3 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001F320AE3E60, 16 bytes long.
 Data: <PM&#174; &#243;           > 50 4D AE 20 F3 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001F320AE4130, 16 bytes long.
 Data: <&#160;&#237;&#173; &#243;           > A0 ED AD 20 F3 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001F320ADEDA0, 40 bytes long.
 Data: <0A&#174; &#243;    ~&#176; &#243;   > 30 41 AE 20 F3 01 00 00 80 7E B0 20 F3 01 00 00 
{260} normal block at 0x000001F320AE3D70, 16 bytes long.
 Data: <0M&#174; &#243;           > 30 4D AE 20 F3 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001F320AE4590, 16 bytes long.
 Data: < M&#174; &#243;           > 08 4D AE 20 F3 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001F320ADCAA0, 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 0x000001F320AE43B0, 16 bytes long.
 Data: <&#224;L&#174; &#243;           > E0 4C AE 20 F3 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001F320AE4CE0, 992 bytes long.
 Data: <&#176;C&#174; &#243;   &#160;&#202;&#173; &#243;   > B0 43 AE 20 F3 01 00 00 A0 CA AD 20 F3 01 00 00 
{92} normal block at 0x000001F320ADD4C0, 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 0x000001F320AD83D0, 16 bytes long.
 Data: <`&#232;&#173; &#243;           > 60 E8 AD 20 F3 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000001F320ADE860, 40 bytes long.
 Data: <&#208; &#173; &#243;   &#192;&#212;&#173; &#243;   > D0 83 AD 20 F3 01 00 00 C0 D4 AD 20 F3 01 00 00 
{69} normal block at 0x000001F320AD7D90, 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 0x000001F320AD8920, 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 0x000001F320AD8740, 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 0x000001F320AD8880, 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 0x000001F320AD7CF0, 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 0x000001F320AD8650, 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 0x000001F320AD8010, 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 0x000001F320AD7CA0, 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 0x000001F320AD8100, 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 0x000001F320AD7E80, 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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