Task 38635625

Name JNK1_RE_A15_A20_r0_2-QUICO_ATM_OpenFF23_NAGL_JNK1_RE-3-6-RND0615_0
Workunit 31584028
Created 28 Apr 2026, 15:34:52 UTC
Sent 28 Apr 2026, 15:35:19 UTC
Report deadline 3 May 2026, 15:35:19 UTC
Received 29 Apr 2026, 6:54:32 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651994
Run time 4 hours 50 min 21 sec
CPU time 4 hours 50 min 21 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 744.81 MB
Peak swap size 13.06 GB
Peak disk usage 3.09 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
03:17:35 (36284): wrapper (7.9.26016): starting
03:17:35 (36284): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A15_A20_0.pdb
QB_A15_A20_0.xml
QB_A15_A20.inpcrd
QB_A15_A20_input.yaml
QB_A15_A20.pdb
QB_A15_A20.prmtop
QB_A15_A20_sys.xml
run.bat
run.sh
03:17:37 (36284): Library/usr/bin/tar.exe exited; CPU time 0.109375
03:17:37 (36284): 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\004\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 'c:\Boinc\004\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
08:50:34 (36284): C:/Windows/system32/cmd.exe exited; CPU time 17420.906250
08:50:34 (36284): called boinc_finish(0)
0 bytes in 0 Free Blocks.
456 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: 663687573 bytes.
Dumping objects ->
{3835556} normal block at 0x000001F17F2248B0, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835545} normal block at 0x000001F17FC26DB0, 32 bytes long.
 Data: <HOME=c:\boinc\00> 48 4F 4D 45 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835534} normal block at 0x000001F17FC26C30, 32 bytes long.
 Data: <TMP=c:\boinc\004> 54 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 34 
{3835523} normal block at 0x000001F17FC26F90, 32 bytes long.
 Data: <TEMP=c:\boinc\00> 54 45 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835512} normal block at 0x000001F17FC26F30, 32 bytes long.
 Data: <TMPDIR=c:\boinc\> 54 4D 50 44 49 52 3D 63 3A 5C 62 6F 69 6E 63 5C 
{3835481} normal block at 0x000001F17F2246F0, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835470} normal block at 0x000001F17F28A1E0, 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) : {3835467} normal block at 0x000001F17F21D4C0, 8 bytes long.
 Data: <  r &#241;   > 00 00 72 7F F1 01 00 00 
{3834691} normal block at 0x000001F17F28A790, 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 0x000001F17F21D1A0, 8 bytes long.
 Data: < &#215;  &#241;   > 10 D7 20 7F F1 01 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000001F17F210B00, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001F17F2123D0, 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 0x000001F17F225580, 16 bytes long.
 Data: <&#232;e" &#241;           > E8 65 22 7F F1 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001F17F225DF0, 16 bytes long.
 Data: <&#192;e" &#241;           > C0 65 22 7F F1 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001F17F2208F0, 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 0x000001F17F225A30, 16 bytes long.
 Data: < e" &#241;           > 98 65 22 7F F1 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001F17F225DA0, 16 bytes long.
 Data: <pe" &#241;           > 70 65 22 7F F1 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001F17F225D50, 16 bytes long.
 Data: <He" &#241;           > 48 65 22 7F F1 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001F17F2259E0, 16 bytes long.
 Data: < e" &#241;           > 20 65 22 7F F1 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001F17F224DF0, 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 0x000001F17F225530, 16 bytes long.
 Data: <H ! &#241;           > 48 07 21 7F F1 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001F17F220C50, 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 0x000001F17F225440, 16 bytes long.
 Data: <  ! &#241;           > 20 07 21 7F F1 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001F17F226160, 16 bytes long.
 Data: <&#248; ! &#241;           > F8 06 21 7F F1 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001F17F225E90, 16 bytes long.
 Data: <&#208; ! &#241;           > D0 06 21 7F F1 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001F17F2253A0, 16 bytes long.
 Data: <&#168; ! &#241;           > A8 06 21 7F F1 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001F17F225D00, 16 bytes long.
 Data: <  ! &#241;           > 80 06 21 7F F1 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001F17F225990, 16 bytes long.
 Data: <X ! &#241;           > 58 06 21 7F F1 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001F17F221070, 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 0x000001F17F2253F0, 16 bytes long.
 Data: <0 ! &#241;           > 30 06 21 7F F1 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001F17F210630, 320 bytes long.
 Data: <&#240;S" &#241;   p " &#241;   > F0 53 22 7F F1 01 00 00 70 10 22 7F F1 01 00 00 
{277} normal block at 0x000001F17F226200, 16 bytes long.
 Data: < e" &#241;           > 00 65 22 7F F1 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001F17F2258F0, 16 bytes long.
 Data: <&#216;d" &#241;           > D8 64 22 7F F1 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001F17F221670, 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 0x000001F17F225710, 16 bytes long.
 Data: <&#176;d" &#241;           > B0 64 22 7F F1 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001F17F220FB0, 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 0x000001F17F2261B0, 16 bytes long.
 Data: <&#248;c" &#241;           > F8 63 22 7F F1 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001F17F225670, 16 bytes long.
 Data: <&#208;c" &#241;           > D0 63 22 7F F1 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001F17F225E40, 16 bytes long.
 Data: <&#168;c" &#241;           > A8 63 22 7F F1 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001F17F2260C0, 16 bytes long.
 Data: < c" &#241;           > 80 63 22 7F F1 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001F17F225620, 16 bytes long.
 Data: <Xc" &#241;           > 58 63 22 7F F1 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001F17F225F80, 16 bytes long.
 Data: <0c" &#241;           > 30 63 22 7F F1 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001F17F225490, 16 bytes long.
 Data: <0L" &#241;           > 30 4C 22 7F F1 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001F17F224C30, 40 bytes long.
 Data: < T" &#241;   &#240;F" &#241;   > 90 54 22 7F F1 01 00 00 F0 46 22 7F F1 01 00 00 
{263} normal block at 0x000001F17F225C60, 16 bytes long.
 Data: < c" &#241;           > 10 63 22 7F F1 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001F17F225300, 16 bytes long.
 Data: <&#232;b" &#241;           > E8 62 22 7F F1 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001F17F221010, 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 0x000001F17F2254E0, 16 bytes long.
 Data: <&#192;b" &#241;           > C0 62 22 7F F1 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001F17F2262C0, 992 bytes long.
 Data: <&#224;T" &#241;     " &#241;   > E0 54 22 7F F1 01 00 00 10 10 22 7F F1 01 00 00 
{95} normal block at 0x000001F17F2207D0, 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 0x000001F17F21D010, 16 bytes long.
 Data: < &#228;  &#241;           > 90 E4 20 7F F1 01 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x000001F17F20E490, 40 bytes long.
 Data: < &#208;! &#241;   &#208; " &#241;   > 10 D0 21 7F F1 01 00 00 D0 07 22 7F F1 01 00 00 
{72} normal block at 0x000001F17F21D830, 16 bytes long.
 Data: < &#234;&#232;?&#246;           > 80 EA E8 3F F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001F17F21D790, 16 bytes long.
 Data: <@&#233;&#232;?&#246;           > 40 E9 E8 3F F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001F17F21D060, 16 bytes long.
 Data: <&#248;W&#229;?&#246;           > F8 57 E5 3F F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001F17F21D8D0, 16 bytes long.
 Data: <&#216;W&#229;?&#246;           > D8 57 E5 3F F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001F17F21D9C0, 16 bytes long.
 Data: <P &#229;?&#246;           > 50 04 E5 3F F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001F17F21DB00, 16 bytes long.
 Data: <0 &#229;?&#246;           > 30 04 E5 3F F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001F17F21CED0, 16 bytes long.
 Data: <&#224; &#229;?&#246;           > E0 02 E5 3F F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001F17F21D510, 16 bytes long.
 Data: <  &#229;?&#246;           > 10 04 E5 3F F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001F17F21DC90, 16 bytes long.
 Data: <p &#229;?&#246;           > 70 04 E5 3F F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001F17F21D970, 16 bytes long.
 Data: < &#192;&#227;?&#246;           > 18 C0 E3 3F F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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