Task 38628984

Name JNK1_RE_A10_A07_r0_4-QUICO_ATM_GAFF2_NAGL_JNK1_RE-1-6-RND4982_0
Workunit 31578542
Created 24 Apr 2026, 23:57:30 UTC
Sent 24 Apr 2026, 23:57:46 UTC
Report deadline 29 Apr 2026, 23:57:46 UTC
Received 25 Apr 2026, 5:55:16 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 602271
Run time 5 hours 54 min 40 sec
CPU time 5 hours 47 min 29 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 9,299.16 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 646.65 MB
Peak swap size 5.24 GB
Peak disk usage 3.07 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
08:59:49 (44080): wrapper (7.9.26016): starting
08:59:49 (44080): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A10_A07_0.pdb
QB_A10_A07_0.xml
QB_A10_A07.inpcrd
QB_A10_A07_input.yaml
QB_A10_A07.pdb
QB_A10_A07.prmtop
QB_A10_A07_sys.xml
run.bat
run.sh
08:59:51 (44080): Library/usr/bin/tar.exe exited; CPU time 0.000000
08:59:51 (44080): 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:\ProgramData\BOINC\slots\9\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:\ProgramData\BOINC\slots\9\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
14:53:09 (44080): C:/Windows/system32/cmd.exe exited; CPU time 20849.828125
14:53:09 (44080): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 371308543 bytes.
Dumping objects ->
{3835608} normal block at 0x000001DDE7D61B90, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835597} normal block at 0x000001DDE7D612D0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835586} normal block at 0x000001DDE7D61110, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835575} normal block at 0x000001DDE7D615E0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835564} normal block at 0x000001DDE7D61810, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835533} normal block at 0x000001DDE7E766D0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835520} normal block at 0x000001DDE5FC76D0, 8 bytes long.
 Data: <  &#249;&#231;&#221;   > 00 00 F9 E7 DD 01 00 00 
{3834071} normal block at 0x000001DDE5FC7680, 8 bytes long.
 Data: <&#208;&#171;&#236;&#231;&#221;   > D0 AB EC E7 DD 01 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x000001DDE5FD3480, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000001DDE5FB6580, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{299} normal block at 0x000001DDE5FD4A10, 16 bytes long.
 Data: < e&#253;&#229;&#221;           > 88 65 FD E5 DD 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001DDE5FD4790, 16 bytes long.
 Data: <`e&#253;&#229;&#221;           > 60 65 FD E5 DD 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001DDE5FCCAF0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{296} normal block at 0x000001DDE5FD4880, 16 bytes long.
 Data: <8e&#253;&#229;&#221;           > 38 65 FD E5 DD 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001DDE5FD46F0, 16 bytes long.
 Data: < e&#253;&#229;&#221;           > 10 65 FD E5 DD 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001DDE5FD4600, 16 bytes long.
 Data: <&#232;d&#253;&#229;&#221;           > E8 64 FD E5 DD 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001DDE5FD45B0, 16 bytes long.
 Data: <&#192;d&#253;&#229;&#221;           > C0 64 FD E5 DD 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001DDE5FCE560, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{291} normal block at 0x000001DDE5FD4560, 16 bytes long.
 Data: < e&#251;&#229;&#221;           > 18 65 FB E5 DD 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001DDE5FCCA90, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{289} normal block at 0x000001DDE5FD4510, 16 bytes long.
 Data: <&#240;d&#251;&#229;&#221;           > F0 64 FB E5 DD 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001DDE5FD4470, 16 bytes long.
 Data: <&#200;d&#251;&#229;&#221;           > C8 64 FB E5 DD 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001DDE5FD4290, 16 bytes long.
 Data: <&#160;d&#251;&#229;&#221;           > A0 64 FB E5 DD 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001DDE5FD44C0, 16 bytes long.
 Data: <xd&#251;&#229;&#221;           > 78 64 FB E5 DD 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001DDE5FD51E0, 16 bytes long.
 Data: <Pd&#251;&#229;&#221;           > 50 64 FB E5 DD 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001DDE5FD5140, 16 bytes long.
 Data: <(d&#251;&#229;&#221;           > 28 64 FB E5 DD 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001DDE5FCC370, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{281} normal block at 0x000001DDE5FD4420, 16 bytes long.
 Data: < d&#251;&#229;&#221;           > 00 64 FB E5 DD 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001DDE5FB6400, 320 bytes long.
 Data: < D&#253;&#229;&#221;   p&#195;&#252;&#229;&#221;   > 20 44 FD E5 DD 01 00 00 70 C3 FC E5 DD 01 00 00 
{279} normal block at 0x000001DDE5FD50F0, 16 bytes long.
 Data: <&#160;d&#253;&#229;&#221;           > A0 64 FD E5 DD 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001DDE5FD43D0, 16 bytes long.
 Data: <xd&#253;&#229;&#221;           > 78 64 FD E5 DD 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001DDE5FCCD90, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{276} normal block at 0x000001DDE5FD46A0, 16 bytes long.
 Data: <Pd&#253;&#229;&#221;           > 50 64 FD E5 DD 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001DDE5FCCA30, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{274} normal block at 0x000001DDE5FD49C0, 16 bytes long.
 Data: < c&#253;&#229;&#221;           > 98 63 FD E5 DD 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001DDE5FD50A0, 16 bytes long.
 Data: <pc&#253;&#229;&#221;           > 70 63 FD E5 DD 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001DDE5FD4380, 16 bytes long.
 Data: <Hc&#253;&#229;&#221;           > 48 63 FD E5 DD 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001DDE5FD4330, 16 bytes long.
 Data: < c&#253;&#229;&#221;           > 20 63 FD E5 DD 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001DDE5FD4C40, 16 bytes long.
 Data: <&#248;b&#253;&#229;&#221;           > F8 62 FD E5 DD 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001DDE5FD4920, 16 bytes long.
 Data: <&#208;b&#253;&#229;&#221;           > D0 62 FD E5 DD 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001DDE5FD5050, 16 bytes long.
 Data: <0&#234;&#252;&#229;&#221;           > 30 EA FC E5 DD 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001DDE5FCEA30, 40 bytes long.
 Data: <PP&#253;&#229;&#221;   &#208;f&#231;&#231;&#221;   > 50 50 FD E5 DD 01 00 00 D0 66 E7 E7 DD 01 00 00 
{265} normal block at 0x000001DDE5FD4650, 16 bytes long.
 Data: <&#176;b&#253;&#229;&#221;           > B0 62 FD E5 DD 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001DDE5FD5000, 16 bytes long.
 Data: < b&#253;&#229;&#221;           > 88 62 FD E5 DD 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001DDE5FCC7F0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{262} normal block at 0x000001DDE5FD4C90, 16 bytes long.
 Data: <`b&#253;&#229;&#221;           > 60 62 FD E5 DD 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001DDE5FD6260, 992 bytes long.
 Data: < L&#253;&#229;&#221;   &#240;&#199;&#252;&#229;&#221;   > 90 4C FD E5 DD 01 00 00 F0 C7 FC E5 DD 01 00 00 
{97} normal block at 0x000001DDE5FCBFB0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{96} normal block at 0x000001DDE5FC8080, 16 bytes long.
 Data: <&#160;&#227;&#252;&#229;&#221;           > A0 E3 FC E5 DD 01 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x000001DDE5FCE3A0, 40 bytes long.
 Data: <  &#252;&#229;&#221;   &#176;&#191;&#252;&#229;&#221;   > 80 80 FC E5 DD 01 00 00 B0 BF FC E5 DD 01 00 00 
{72} normal block at 0x000001DDE5FC77C0, 16 bytes long.
 Data: < &#234;6&#220;&#246;           > 80 EA 36 DC F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001DDE5FC7A90, 16 bytes long.
 Data: <@&#233;6&#220;&#246;           > 40 E9 36 DC F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001DDE5FC71D0, 16 bytes long.
 Data: <&#248;W3&#220;&#246;           > F8 57 33 DC F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001DDE5FC7F40, 16 bytes long.
 Data: <&#216;W3&#220;&#246;           > D8 57 33 DC F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001DDE5FC7860, 16 bytes long.
 Data: <P 3&#220;&#246;           > 50 04 33 DC F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001DDE5FC73B0, 16 bytes long.
 Data: <0 3&#220;&#246;           > 30 04 33 DC F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001DDE5FC7950, 16 bytes long.
 Data: <&#224; 3&#220;&#246;           > E0 02 33 DC F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001DDE5FC7720, 16 bytes long.
 Data: <  3&#220;&#246;           > 10 04 33 DC F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001DDE5FC7D60, 16 bytes long.
 Data: <p 3&#220;&#246;           > 70 04 33 DC F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001DDE5FC7810, 16 bytes long.
 Data: < &#192;1&#220;&#246;           > 18 C0 31 DC F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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