Task 38613145

Name JNK1_A02_A07_r0_1-QUICO_ATM_OpenFF_JNK1-4-6-RND1187_2
Workunit 31564993
Created 16 Apr 2026, 16:23:49 UTC
Sent 16 Apr 2026, 16:23:57 UTC
Report deadline 21 Apr 2026, 16:23:57 UTC
Received 17 Apr 2026, 12:43:29 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 619721
Run time 4 hours 32 min 7 sec
CPU time 4 hours 32 min 7 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 50,489.32 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 660.03 MB
Peak swap size 13.01 GB
Peak disk usage 3.48 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
09:26:14 (39616): wrapper (7.9.26016): starting
09:26:14 (39616): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A02_A07_0.pdb
QB_A02_A07_0.xml
QB_A02_A07.inpcrd
QB_A02_A07_input.yaml
QB_A02_A07.pdb
QB_A02_A07.prmtop
QB_A02_A07_sys.xml
run.bat
run.sh
09:26:16 (39616): Library/usr/bin/tar.exe exited; CPU time 0.000000
09:26:16 (39616): 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:\Boinc\005\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 'c:\Boinc\005\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
14:40:40 (39616): C:/Windows/system32/cmd.exe exited; CPU time 16327.078125
14:40:40 (39616): called boinc_finish(0)
0 bytes in 0 Free Blocks.
456 bytes in 8 Normal Blocks.
2288 bytes in 2 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 625598953 bytes.
Dumping objects ->
{3835557} normal block at 0x000001BE45DE4BF0, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835546} normal block at 0x000001BE47AC0930, 32 bytes long.
 Data: <HOME=c:\boinc\00> 48 4F 4D 45 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835535} normal block at 0x000001BE47ABF850, 32 bytes long.
 Data: <TMP=c:\boinc\005> 54 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 35 
{3835524} normal block at 0x000001BE47ABF670, 32 bytes long.
 Data: <TEMP=c:\boinc\00> 54 45 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835513} normal block at 0x000001BE47ABFEB0, 32 bytes long.
 Data: <TMPDIR=c:\boinc\> 54 4D 50 44 49 52 3D 63 3A 5C 62 6F 69 6E 63 5C 
{3835482} normal block at 0x000001BE45DE4DB0, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835471} normal block at 0x000001BE45E4A550, 140 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) : {3835468} normal block at 0x000001BE45DDD1E0, 8 bytes long.
 Data: <   F&#190;   > 00 00 1D 46 BE 01 00 00 
{3834691} normal block at 0x000001BE45E4A070, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833963} normal block at 0x000001BE45DDD500, 8 bytes long.
 Data: < &#215;&#220;E&#190;   > 10 D7 DC 45 BE 01 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000001BE45DD0EC0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001BE45DD2220, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x000001BE45DE5470, 16 bytes long.
 Data: < f&#222;E&#190;           > 18 66 DE 45 BE 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001BE45DE61E0, 16 bytes long.
 Data: <&#240;e&#222;E&#190;           > F0 65 DE 45 BE 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001BE45DE12E0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x000001BE45DE5A60, 16 bytes long.
 Data: <&#200;e&#222;E&#190;           > C8 65 DE 45 BE 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001BE45DE5920, 16 bytes long.
 Data: <&#160;e&#222;E&#190;           > A0 65 DE 45 BE 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001BE45DE6140, 16 bytes long.
 Data: <xe&#222;E&#190;           > 78 65 DE 45 BE 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001BE45DE55B0, 16 bytes long.
 Data: <Pe&#222;E&#190;           > 50 65 DE 45 BE 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001BE45DE4790, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x000001BE45DE60F0, 16 bytes long.
 Data: <H &#221;E&#190;           > 48 07 DD 45 BE 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001BE45DE0B00, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x000001BE45DE5F60, 16 bytes long.
 Data: <  &#221;E&#190;           > 20 07 DD 45 BE 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001BE45DE5790, 16 bytes long.
 Data: <&#248; &#221;E&#190;           > F8 06 DD 45 BE 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001BE45DE5D80, 16 bytes long.
 Data: <&#208; &#221;E&#190;           > D0 06 DD 45 BE 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001BE45DE5D30, 16 bytes long.
 Data: <&#168; &#221;E&#190;           > A8 06 DD 45 BE 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001BE45DE6280, 16 bytes long.
 Data: <  &#221;E&#190;           > 80 06 DD 45 BE 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001BE45DE5A10, 16 bytes long.
 Data: <X &#221;E&#190;           > 58 06 DD 45 BE 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001BE45DE0B60, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x000001BE45DE5CE0, 16 bytes long.
 Data: <0 &#221;E&#190;           > 30 06 DD 45 BE 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001BE45DD0630, 320 bytes long.
 Data: <&#224;\&#222;E&#190;   ` &#222;E&#190;   > E0 5C DE 45 BE 01 00 00 60 0B DE 45 BE 01 00 00 
{277} normal block at 0x000001BE45DE5C90, 16 bytes long.
 Data: <0e&#222;E&#190;           > 30 65 DE 45 BE 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001BE45DE5F10, 16 bytes long.
 Data: < e&#222;E&#190;           > 08 65 DE 45 BE 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001BE45DE0E60, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x000001BE45DE5EC0, 16 bytes long.
 Data: <&#224;d&#222;E&#190;           > E0 64 DE 45 BE 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001BE45DE0E00, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x000001BE45DE5E70, 16 bytes long.
 Data: <(d&#222;E&#190;           > 28 64 DE 45 BE 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001BE45DE57E0, 16 bytes long.
 Data: < d&#222;E&#190;           > 00 64 DE 45 BE 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001BE45DE5C40, 16 bytes long.
 Data: <&#216;c&#222;E&#190;           > D8 63 DE 45 BE 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001BE45DE5880, 16 bytes long.
 Data: <&#176;c&#222;E&#190;           > B0 63 DE 45 BE 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001BE45DE60A0, 16 bytes long.
 Data: < c&#222;E&#190;           > 88 63 DE 45 BE 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001BE45DE5380, 16 bytes long.
 Data: <`c&#222;E&#190;           > 60 63 DE 45 BE 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001BE45DE6050, 16 bytes long.
 Data: < H&#222;E&#190;           > 00 48 DE 45 BE 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001BE45DE4800, 40 bytes long.
 Data: <P`&#222;E&#190;   &#176;M&#222;E&#190;   > 50 60 DE 45 BE 01 00 00 B0 4D DE 45 BE 01 00 00 
{263} normal block at 0x000001BE45DE5B50, 16 bytes long.
 Data: <@c&#222;E&#190;           > 40 63 DE 45 BE 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001BE45DE5BF0, 16 bytes long.
 Data: < c&#222;E&#190;           > 18 63 DE 45 BE 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001BE45DE1340, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x000001BE45DE6000, 16 bytes long.
 Data: <&#240;b&#222;E&#190;           > F0 62 DE 45 BE 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001BE45DE62F0, 992 bytes long.
 Data: < `&#222;E&#190;   @ &#222;E&#190;   > 00 60 DE 45 BE 01 00 00 40 13 DE 45 BE 01 00 00 
{95} normal block at 0x000001BE45DE0C80, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x000001BE45DDD460, 16 bytes long.
 Data: <P&#238;&#220;E&#190;           > 50 EE DC 45 BE 01 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x000001BE45DCEE50, 40 bytes long.
 Data: <`&#212;&#221;E&#190;     &#222;E&#190;   > 60 D4 DD 45 BE 01 00 00 80 0C DE 45 BE 01 00 00 
{72} normal block at 0x000001BE45DDD000, 16 bytes long.
 Data: < &#234;9~&#246;           > 80 EA 39 7E F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001BE45DDDD70, 16 bytes long.
 Data: <@&#233;9~&#246;           > 40 E9 39 7E F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001BE45DDDAF0, 16 bytes long.
 Data: <&#248;W6~&#246;           > F8 57 36 7E F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001BE45DDD230, 16 bytes long.
 Data: <&#216;W6~&#246;           > D8 57 36 7E F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001BE45DDCFB0, 16 bytes long.
 Data: <P 6~&#246;           > 50 04 36 7E F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001BE45DDD280, 16 bytes long.
 Data: <0 6~&#246;           > 30 04 36 7E F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001BE45DDD820, 16 bytes long.
 Data: <&#224; 6~&#246;           > E0 02 36 7E F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001BE45DDD910, 16 bytes long.
 Data: <  6~&#246;           > 10 04 36 7E F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001BE45DDD7D0, 16 bytes long.
 Data: <p 6~&#246;           > 70 04 36 7E F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001BE45DDD690, 16 bytes long.
 Data: < &#192;4~&#246;           > 18 C0 34 7E F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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