Task 38608027

Name JNK1_A13_A20_r0_1-QUICO_ATM_OpenFF_JNK1-1-6-RND1079_0
Workunit 31561447
Created 14 Apr 2026, 15:04:52 UTC
Sent 14 Apr 2026, 15:33:07 UTC
Report deadline 19 Apr 2026, 15:33:07 UTC
Received 15 Apr 2026, 18:48:55 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651946
Run time 4 hours 34 min
CPU time 4 hours 12 min 42 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,676.52 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 772.84 MB
Peak swap size 13.11 GB
Peak disk usage 3.09 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
15:20:13 (31800): wrapper (7.9.26016): starting
15:20:13 (31800): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A13_A20_0.pdb
QB_A13_A20_0.xml
QB_A13_A20.inpcrd
QB_A13_A20_input.yaml
QB_A13_A20.pdb
QB_A13_A20.prmtop
QB_A13_A20_sys.xml
run.bat
run.sh
15:20:14 (31800): Library/usr/bin/tar.exe exited; CPU time 0.000000
15:20:15 (31800): 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\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 'c:\Boinc\005\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
19:53:29 (31800): C:/Windows/system32/cmd.exe exited; CPU time 15162.578125
19:53:29 (31800): 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: 528781651 bytes.
Dumping objects ->
{3835554} normal block at 0x000001BCDF8D07A0, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835543} normal block at 0x000001BCE17F5EB0, 32 bytes long.
 Data: <HOME=c:\boinc\00> 48 4F 4D 45 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835532} normal block at 0x000001BCE17F6690, 32 bytes long.
 Data: <TMP=c:\boinc\005> 54 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 35 
{3835521} normal block at 0x000001BCE17F6450, 32 bytes long.
 Data: <TEMP=c:\boinc\00> 54 45 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835510} normal block at 0x000001BCE17F6750, 32 bytes long.
 Data: <TMPDIR=c:\boinc\> 54 4D 50 44 49 52 3D 63 3A 5C 62 6F 69 6E 63 5C 
{3835479} normal block at 0x000001BCDF8D0730, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835468} normal block at 0x000001BCDF939BB0, 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) : {3835465} normal block at 0x000001BCDF8CDA20, 8 bytes long.
 Data: <  &#249;&#223;&#188;   > 00 00 F9 DF BC 01 00 00 
{3834689} normal block at 0x000001BCDF93A8B0, 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 0x000001BCDF8CD750, 8 bytes long.
 Data: < &#215;&#139;&#223;&#188;   > 80 D7 8B DF BC 01 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000001BCDF8C16B0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001BCDF8C2200, 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 0x000001BCDF8D54E0, 16 bytes long.
 Data: <8f &#223;&#188;           > 38 66 8D DF BC 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001BCDF8D6020, 16 bytes long.
 Data: < f &#223;&#188;           > 10 66 8D DF BC 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001BCDF8D0B20, 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 0x000001BCDF8D5F80, 16 bytes long.
 Data: <&#232;e &#223;&#188;           > E8 65 8D DF BC 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001BCDF8D5F30, 16 bytes long.
 Data: <&#192;e &#223;&#188;           > C0 65 8D DF BC 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001BCDF8D57B0, 16 bytes long.
 Data: < e &#223;&#188;           > 98 65 8D DF BC 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001BCDF8D5E90, 16 bytes long.
 Data: <pe &#223;&#188;           > 70 65 8D DF BC 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001BCDF8D0340, 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 0x000001BCDF8D5490, 16 bytes long.
 Data: <&#184; &#140;&#223;&#188;           > B8 07 8C DF BC 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001BCDF8D0A00, 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 0x000001BCDF8D5440, 16 bytes long.
 Data: <  &#140;&#223;&#188;           > 90 07 8C DF BC 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001BCDF8D53F0, 16 bytes long.
 Data: <h &#140;&#223;&#188;           > 68 07 8C DF BC 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001BCDF8D5760, 16 bytes long.
 Data: <@ &#140;&#223;&#188;           > 40 07 8C DF BC 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001BCDF8D5D50, 16 bytes long.
 Data: <  &#140;&#223;&#188;           > 18 07 8C DF BC 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001BCDF8D53A0, 16 bytes long.
 Data: <&#240; &#140;&#223;&#188;           > F0 06 8C DF BC 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001BCDF8D5620, 16 bytes long.
 Data: <&#200; &#140;&#223;&#188;           > C8 06 8C DF BC 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001BCDF8D1660, 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 0x000001BCDF8D5350, 16 bytes long.
 Data: <&#160; &#140;&#223;&#188;           > A0 06 8C DF BC 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001BCDF8C06A0, 320 bytes long.
 Data: <PS &#223;&#188;   `  &#223;&#188;   > 50 53 8D DF BC 01 00 00 60 16 8D DF BC 01 00 00 
{276} normal block at 0x000001BCDF8D5DF0, 16 bytes long.
 Data: <Pe &#223;&#188;           > 50 65 8D DF BC 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001BCDF8D5D00, 16 bytes long.
 Data: <(e &#223;&#188;           > 28 65 8D DF BC 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001BCDF8D0EE0, 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 0x000001BCDF8D59E0, 16 bytes long.
 Data: < e &#223;&#188;           > 00 65 8D DF BC 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001BCDF8D15A0, 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 0x000001BCDF8D5FD0, 16 bytes long.
 Data: <Hd &#223;&#188;           > 48 64 8D DF BC 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001BCDF8D5C60, 16 bytes long.
 Data: < d &#223;&#188;           > 20 64 8D DF BC 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001BCDF8D5710, 16 bytes long.
 Data: <&#248;c &#223;&#188;           > F8 63 8D DF BC 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001BCDF8D5B70, 16 bytes long.
 Data: <&#208;c &#223;&#188;           > D0 63 8D DF BC 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001BCDF8D6160, 16 bytes long.
 Data: <&#168;c &#223;&#188;           > A8 63 8D DF BC 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001BCDF8D5CB0, 16 bytes long.
 Data: < c &#223;&#188;           > 80 63 8D DF BC 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001BCDF8D6250, 16 bytes long.
 Data: <   &#223;&#188;           > 00 05 8D DF BC 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001BCDF8D0500, 40 bytes long.
 Data: <Pb &#223;&#188;   0  &#223;&#188;   > 50 62 8D DF BC 01 00 00 30 07 8D DF BC 01 00 00 
{262} normal block at 0x000001BCDF8D5DA0, 16 bytes long.
 Data: <`c &#223;&#188;           > 60 63 8D DF BC 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001BCDF8D5A80, 16 bytes long.
 Data: <8c &#223;&#188;           > 38 63 8D DF BC 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001BCDF8D1900, 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 0x000001BCDF8D6200, 16 bytes long.
 Data: < c &#223;&#188;           > 10 63 8D DF BC 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001BCDF8D6310, 992 bytes long.
 Data: < b &#223;&#188;      &#223;&#188;   > 00 62 8D DF BC 01 00 00 00 19 8D DF BC 01 00 00 
{94} normal block at 0x000001BCDF8D13C0, 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 0x000001BCDF8CD570, 16 bytes long.
 Data: <p&#229;&#139;&#223;&#188;           > 70 E5 8B DF BC 01 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000001BCDF8BE570, 40 bytes long.
 Data: <p&#213;&#140;&#223;&#188;   &#192;  &#223;&#188;   > 70 D5 8C DF BC 01 00 00 C0 13 8D DF BC 01 00 00 
{71} normal block at 0x000001BCDF8CD430, 16 bytes long.
 Data: < &#234;&#173;&#229;&#246;           > 80 EA AD E5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001BCDF8CD9D0, 16 bytes long.
 Data: <@&#233;&#173;&#229;&#246;           > 40 E9 AD E5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001BCDF8CD480, 16 bytes long.
 Data: <&#248;W&#170;&#229;&#246;           > F8 57 AA E5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001BCDF8CD4D0, 16 bytes long.
 Data: <&#216;W&#170;&#229;&#246;           > D8 57 AA E5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001BCDF8CDCF0, 16 bytes long.
 Data: <P &#170;&#229;&#246;           > 50 04 AA E5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001BCDF8CDE30, 16 bytes long.
 Data: <0 &#170;&#229;&#246;           > 30 04 AA E5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001BCDF8CDDE0, 16 bytes long.
 Data: <&#224; &#170;&#229;&#246;           > E0 02 AA E5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001BCDF8CDB10, 16 bytes long.
 Data: <  &#170;&#229;&#246;           > 10 04 AA E5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001BCDF8CD980, 16 bytes long.
 Data: <p &#170;&#229;&#246;           > 70 04 AA E5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001BCDF8CD3E0, 16 bytes long.
 Data: < &#192;&#168;&#229;&#246;           > 18 C0 A8 E5 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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