Task 38613170

Name JNK1_A13_A14_r0_2-QUICO_ATM_OpenFF_JNK1-5-6-RND5083_0
Workunit 31565693
Created 16 Apr 2026, 16:36:05 UTC
Sent 16 Apr 2026, 16:36:10 UTC
Report deadline 21 Apr 2026, 16:36:10 UTC
Received 17 Apr 2026, 9:50:35 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651975
Run time 4 hours 17 min 53 sec
CPU time 4 hours 6 min 45 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,685.94 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 746.09 MB
Peak swap size 13.06 GB
Peak disk usage 3.07 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
07:23:44 (17868): wrapper (7.9.26016): starting
07:23:44 (17868): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A13_A14_0.pdb
QB_A13_A14_0.xml
QB_A13_A14.inpcrd
QB_A13_A14_input.yaml
QB_A13_A14.pdb
QB_A13_A14.prmtop
QB_A13_A14_sys.xml
run.bat
run.sh
07:23:45 (17868): Library/usr/bin/tar.exe exited; CPU time 0.000000
07:23:45 (17868): 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\1\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\1\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
11:49:57 (17868): C:/Windows/system32/cmd.exe exited; CPU time 14805.046875
11:49:57 (17868): 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: 520838255 bytes.
Dumping objects ->
{3835553} normal block at 0x0000019F1B416C00, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835542} normal block at 0x0000019F1D2E1130, 32 bytes long.
 Data: <HOME=c:\boinc\00> 48 4F 4D 45 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835531} normal block at 0x0000019F1D2E1310, 32 bytes long.
 Data: <TMP=c:\boinc\004> 54 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 34 
{3835520} normal block at 0x0000019F1D2E20F0, 32 bytes long.
 Data: <TEMP=c:\boinc\00> 54 45 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835509} normal block at 0x0000019F1D2E1490, 32 bytes long.
 Data: <TMPDIR=c:\boinc\> 54 4D 50 44 49 52 3D 63 3A 5C 62 6F 69 6E 63 5C 
{3835478} normal block at 0x0000019F1B416D50, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835467} normal block at 0x0000019F1B46EEE0, 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) : {3835464} normal block at 0x0000019F1B40DBB0, 8 bytes long.
 Data: <  > &#159;   > 00 00 3E 1B 9F 01 00 00 
{3834689} normal block at 0x0000019F1B46F220, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833961} normal block at 0x0000019F1B40D8E0, 8 bytes long.
 Data: <P&#215;? &#159;   > 50 D7 3F 1B 9F 01 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x0000019F1B401790, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000019F1B3FE8C0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x0000019F1B417790, 16 bytes long.
 Data: <&#184; A &#159;           > B8 81 41 1B 9F 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000019F1B417600, 16 bytes long.
 Data: <  A &#159;           > 90 81 41 1B 9F 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000019F1B410A90, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x0000019F1B417BA0, 16 bytes long.
 Data: <h A &#159;           > 68 81 41 1B 9F 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000019F1B4175B0, 16 bytes long.
 Data: <@ A &#159;           > 40 81 41 1B 9F 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000019F1B417560, 16 bytes long.
 Data: <  A &#159;           > 18 81 41 1B 9F 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000019F1B417330, 16 bytes long.
 Data: <&#240; A &#159;           > F0 80 41 1B 9F 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000019F1B416C70, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x0000019F1B417150, 16 bytes long.
 Data: <&#168; @ &#159;           > A8 00 40 1B 9F 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000019F1B410F70, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x0000019F1B417510, 16 bytes long.
 Data: <  @ &#159;           > 80 00 40 1B 9F 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000019F1B4170B0, 16 bytes long.
 Data: <X @ &#159;           > 58 00 40 1B 9F 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000019F1B417880, 16 bytes long.
 Data: <0 @ &#159;           > 30 00 40 1B 9F 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000019F1B417D80, 16 bytes long.
 Data: <  @ &#159;           > 08 00 40 1B 9F 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000019F1B417B00, 16 bytes long.
 Data: <&#224;&#255;? &#159;           > E0 FF 3F 1B 9F 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000019F1B417BF0, 16 bytes long.
 Data: <&#184;&#255;? &#159;           > B8 FF 3F 1B 9F 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000019F1B4112D0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x0000019F1B417A60, 16 bytes long.
 Data: < &#255;? &#159;           > 90 FF 3F 1B 9F 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000019F1B3FFF90, 320 bytes long.
 Data: <`zA &#159;   &#208; A &#159;   > 60 7A 41 1B 9F 01 00 00 D0 12 41 1B 9F 01 00 00 
{276} normal block at 0x0000019F1B416ED0, 16 bytes long.
 Data: <&#208; A &#159;           > D0 80 41 1B 9F 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000019F1B417060, 16 bytes long.
 Data: <&#168; A &#159;           > A8 80 41 1B 9F 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000019F1B410970, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x0000019F1B417470, 16 bytes long.
 Data: <  A &#159;           > 80 80 41 1B 9F 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000019F1B411510, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x0000019F1B4174C0, 16 bytes long.
 Data: <&#200; A &#159;           > C8 7F 41 1B 9F 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000019F1B417100, 16 bytes long.
 Data: <&#160; A &#159;           > A0 7F 41 1B 9F 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000019F1B417A10, 16 bytes long.
 Data: <x A &#159;           > 78 7F 41 1B 9F 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000019F1B4171F0, 16 bytes long.
 Data: <P A &#159;           > 50 7F 41 1B 9F 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000019F1B417B50, 16 bytes long.
 Data: <( A &#159;           > 28 7F 41 1B 9F 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000019F1B417010, 16 bytes long.
 Data: <  A &#159;           > 00 7F 41 1B 9F 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000019F1B417420, 16 bytes long.
 Data: < hA &#159;           > 80 68 41 1B 9F 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000019F1B416880, 40 bytes long.
 Data: < tA &#159;   PmA &#159;   > 20 74 41 1B 9F 01 00 00 50 6D 41 1B 9F 01 00 00 
{262} normal block at 0x0000019F1B417D30, 16 bytes long.
 Data: <&#224;~A &#159;           > E0 7E 41 1B 9F 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000019F1B416FC0, 16 bytes long.
 Data: <&#184;~A &#159;           > B8 7E 41 1B 9F 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000019F1B411270, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x0000019F1B417830, 16 bytes long.
 Data: < ~A &#159;           > 90 7E 41 1B 9F 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000019F1B417E90, 992 bytes long.
 Data: <0xA &#159;   p A &#159;   > 30 78 41 1B 9F 01 00 00 70 12 41 1B 9F 01 00 00 
{94} normal block at 0x0000019F1B410C70, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x0000019F1B40CFD0, 16 bytes long.
 Data: <&#176;&#252;? &#159;           > B0 FC 3F 1B 9F 01 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x0000019F1B3FFCB0, 40 bytes long.
 Data: <&#208;&#207;@ &#159;   p A &#159;   > D0 CF 40 1B 9F 01 00 00 70 0C 41 1B 9F 01 00 00 
{71} normal block at 0x0000019F1B40D1B0, 16 bytes long.
 Data: < &#234;&#236; &#247;           > 80 EA EC 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000019F1B40CF80, 16 bytes long.
 Data: <@&#233;&#236; &#247;           > 40 E9 EC 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000019F1B40D2F0, 16 bytes long.
 Data: <&#248;W&#233; &#247;           > F8 57 E9 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000019F1B40DCA0, 16 bytes long.
 Data: <&#216;W&#233; &#247;           > D8 57 E9 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000019F1B40D840, 16 bytes long.
 Data: <P &#233; &#247;           > 50 04 E9 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000019F1B40D160, 16 bytes long.
 Data: <0 &#233; &#247;           > 30 04 E9 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000019F1B40CEE0, 16 bytes long.
 Data: <&#224; &#233; &#247;           > E0 02 E9 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000019F1B40D250, 16 bytes long.
 Data: <  &#233; &#247;           > 10 04 E9 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000019F1B40D0C0, 16 bytes long.
 Data: <p &#233; &#247;           > 70 04 E9 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000019F1B40CF30, 16 bytes long.
 Data: < &#192;&#231; &#247;           > 18 C0 E7 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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