Task 38627102

Name JNK1_RE_A05_A07_r0_2-QUICO_ATM_OpenFF23_NAGL_JNK1_RE-0-6-RND1083_1
Workunit 31576941
Created 24 Apr 2026, 10:50:57 UTC
Sent 24 Apr 2026, 10:52:41 UTC
Report deadline 29 Apr 2026, 10:52:41 UTC
Received 25 Apr 2026, 0:19:28 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 644444
Run time 6 hours 34 min 5 sec
CPU time 6 hours 18 min 26 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 12,854.18 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 681.41 MB
Peak swap size 5.32 GB
Peak disk usage 3.18 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
19:45:27 (6304): wrapper (7.9.26016): starting
19:45:27 (6304): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A05_A07_0.pdb
QB_A05_A07_0.xml
QB_A05_A07.inpcrd
QB_A05_A07_input.yaml
QB_A05_A07.pdb
QB_A05_A07.prmtop
QB_A05_A07_sys.xml
run.bat
run.sh
19:45:28 (6304): Library/usr/bin/tar.exe exited; CPU time 0.000000
19:45:28 (6304): 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\14\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\14\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
02:18:58 (6304): C:/Windows/system32/cmd.exe exited; CPU time 22706.968750
02:18:58 (6304): called boinc_finish(0)
0 bytes in 0 Free Blocks.
536 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: 492058917 bytes.
Dumping objects ->
{3835297} normal block at 0x00000277D0B30BC0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835286} normal block at 0x00000277D0B30CA0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835275} normal block at 0x00000277D0B30A00, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835264} normal block at 0x00000277D0B31100, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835253} normal block at 0x00000277D0B31640, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835222} normal block at 0x00000277D0C196D0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835211} normal block at 0x00000277CEFF97D0, 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) : {3835208} normal block at 0x00000277CEFA2310, 8 bytes long.
 Data: <  &#246;&#206;w   > 00 00 F6 CE 77 02 00 00 
{3834581} normal block at 0x00000277CEFF9970, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833966} normal block at 0x00000277CEFA18C0, 8 bytes long.
 Data: < ~&#248;&#206;w   > 10 7E F8 CE 77 02 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x00000277CEF8E3A0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x00000277CEF89170, 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 0x00000277CEFA23B0, 16 bytes long.
 Data: <H'&#250;&#206;w           > 48 27 FA CE 77 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000277CEFA2270, 16 bytes long.
 Data: < '&#250;&#206;w           > 20 27 FA CE 77 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000277CEF9D5C0, 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 0x00000277CEFA2360, 16 bytes long.
 Data: <&#248;&&#250;&#206;w           > F8 26 FA CE 77 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000277CEFA1D70, 16 bytes long.
 Data: <&#208;&&#250;&#206;w           > D0 26 FA CE 77 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000277CEFA1FA0, 16 bytes long.
 Data: <&#168;&&#250;&#206;w           > A8 26 FA CE 77 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000277CEFA1D20, 16 bytes long.
 Data: < &&#250;&#206;w           > 80 26 FA CE 77 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000277CEF9AB00, 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 0x00000277CEFA1CD0, 16 bytes long.
 Data: <&#200;&#167;&#248;&#206;w           > C8 A7 F8 CE 77 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000277CEF9D920, 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 0x00000277CEFA2220, 16 bytes long.
 Data: <&#160;&#167;&#248;&#206;w           > A0 A7 F8 CE 77 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000277CEFA22C0, 16 bytes long.
 Data: <x&#167;&#248;&#206;w           > 78 A7 F8 CE 77 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000277CEFA1730, 16 bytes long.
 Data: <P&#167;&#248;&#206;w           > 50 A7 F8 CE 77 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000277CEFA1C80, 16 bytes long.
 Data: <(&#167;&#248;&#206;w           > 28 A7 F8 CE 77 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000277CEFA2130, 16 bytes long.
 Data: < &#167;&#248;&#206;w           > 00 A7 F8 CE 77 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000277CEFA17D0, 16 bytes long.
 Data: <&#216;&#166;&#248;&#206;w           > D8 A6 F8 CE 77 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000277CEF9D560, 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 0x00000277CEFA1B90, 16 bytes long.
 Data: <&#176;&#166;&#248;&#206;w           > B0 A6 F8 CE 77 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000277CEF8A6B0, 320 bytes long.
 Data: <  &#250;&#206;w   `&#213;&#249;&#206;w   > 90 1B FA CE 77 02 00 00 60 D5 F9 CE 77 02 00 00 
{276} normal block at 0x00000277CEFA1EB0, 16 bytes long.
 Data: <`&&#250;&#206;w           > 60 26 FA CE 77 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000277CEFA1690, 16 bytes long.
 Data: <8&&#250;&#206;w           > 38 26 FA CE 77 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000277CEF9D200, 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 0x00000277CEFA1A00, 16 bytes long.
 Data: < &&#250;&#206;w           > 10 26 FA CE 77 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000277CEF9D8C0, 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 0x00000277CEFA1C30, 16 bytes long.
 Data: <X%&#250;&#206;w           > 58 25 FA CE 77 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000277CEFA16E0, 16 bytes long.
 Data: <0%&#250;&#206;w           > 30 25 FA CE 77 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000277CEFA15F0, 16 bytes long.
 Data: < %&#250;&#206;w           > 08 25 FA CE 77 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000277CEFA21D0, 16 bytes long.
 Data: <&#224;$&#250;&#206;w           > E0 24 FA CE 77 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000277CEFA1F50, 16 bytes long.
 Data: <&#184;$&#250;&#206;w           > B8 24 FA CE 77 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000277CEFA1B40, 16 bytes long.
 Data: < $&#250;&#206;w           > 90 24 FA CE 77 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000277CEFA20E0, 16 bytes long.
 Data: <0&#166;&#249;&#206;w           > 30 A6 F9 CE 77 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000277CEF9A630, 40 bytes long.
 Data: <&#224; &#250;&#206;w   &#208;&#150;&#193;&#208;w   > E0 20 FA CE 77 02 00 00 D0 96 C1 D0 77 02 00 00 
{262} normal block at 0x00000277CEFA15A0, 16 bytes long.
 Data: <p$&#250;&#206;w           > 70 24 FA CE 77 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000277CEFA2090, 16 bytes long.
 Data: <H$&#250;&#206;w           > 48 24 FA CE 77 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000277CEF9D860, 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 0x00000277CEFA1BE0, 16 bytes long.
 Data: < $&#250;&#206;w           > 20 24 FA CE 77 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000277CEFA2420, 992 bytes long.
 Data: <&#224; &#250;&#206;w   `&#216;&#249;&#206;w   > E0 1B FA CE 77 02 00 00 60 D8 F9 CE 77 02 00 00 
{94} normal block at 0x00000277CEF9D680, 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 0x00000277CEF8B850, 16 bytes long.
 Data: < &#167;&#249;&#206;w           > 80 A7 F9 CE 77 02 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x00000277CEF9A780, 40 bytes long.
 Data: <P&#184;&#248;&#206;w    &#214;&#249;&#206;w   > 50 B8 F8 CE 77 02 00 00 80 D6 F9 CE 77 02 00 00 
{71} normal block at 0x00000277CEF8B3A0, 16 bytes long.
 Data: < &#234;&#208;&#173;&#246;           > 80 EA D0 AD F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000277CEF8BA80, 16 bytes long.
 Data: <@&#233;&#208;&#173;&#246;           > 40 E9 D0 AD F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000277CEF8B350, 16 bytes long.
 Data: <&#248;W&#205;&#173;&#246;           > F8 57 CD AD F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000277CEF8C070, 16 bytes long.
 Data: <&#216;W&#205;&#173;&#246;           > D8 57 CD AD F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000277CEF8B8F0, 16 bytes long.
 Data: <P &#205;&#173;&#246;           > 50 04 CD AD F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000277CEF8B800, 16 bytes long.
 Data: <0 &#205;&#173;&#246;           > 30 04 CD AD F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000277CEF8BF80, 16 bytes long.
 Data: <&#224; &#205;&#173;&#246;           > E0 02 CD AD F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000277CEF8BA30, 16 bytes long.
 Data: <  &#205;&#173;&#246;           > 10 04 CD AD F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000277CEF8BF30, 16 bytes long.
 Data: <p &#205;&#173;&#246;           > 70 04 CD AD F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000277CEF8B580, 16 bytes long.
 Data: < &#192;&#203;&#173;&#246;           > 18 C0 CB AD F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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