Task 38627070

Name JNK1_RE_A21_A05_r0_4-QUICO_ATM_GAFF2_NAGL_JNK1_RE-0-6-RND3279_0
Workunit 31577110
Created 24 Apr 2026, 10:42:39 UTC
Sent 24 Apr 2026, 10:51:37 UTC
Report deadline 29 Apr 2026, 10:51:37 UTC
Received 25 Apr 2026, 6:16:54 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 583368
Run time 6 hours 31 min 7 sec
CPU time 6 hours 31 min 7 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 12,958.64 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 689.05 MB
Peak swap size 9.83 GB
Peak disk usage 3.01 GB

Stderr output

<core_client_version>7.24.1</core_client_version>
<![CDATA[
<stderr_txt>
01:57:01 (41764): wrapper (7.9.26016): starting
01:57:01 (41764): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A21_A05_0.pdb
QB_A21_A05_0.xml
QB_A21_A05.inpcrd
QB_A21_A05_input.yaml
QB_A21_A05.pdb
QB_A21_A05.prmtop
QB_A21_A05_sys.xml
run.bat
run.sh
01:57:02 (41764): Library/usr/bin/tar.exe exited; CPU time 0.000000
01:57:02 (41764): 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 'D:\ProgramData\BOINC\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 'D:\ProgramData\BOINC\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
08:16:14 (41764): C:/Windows/system32/cmd.exe exited; CPU time 23467.625000
08:16:14 (41764): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 359341449 bytes.
Dumping objects ->
{3835297} normal block at 0x0000028E7309D370, 48 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835286} normal block at 0x0000028E7309D290, 48 bytes long.
 Data: <HOME=D:\ProgramD> 48 4F 4D 45 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835275} normal block at 0x0000028E7309CE30, 48 bytes long.
 Data: <TMP=D:\ProgramDa> 54 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835264} normal block at 0x0000028E71460300, 48 bytes long.
 Data: <TEMP=D:\ProgramD> 54 45 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835253} normal block at 0x0000028E71460290, 48 bytes long.
 Data: <TMPDIR=D:\Progra> 54 4D 50 44 49 52 3D 44 3A 5C 50 72 6F 67 72 61 
{3835222} normal block at 0x0000028E730EA030, 64 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835211} normal block at 0x0000028E730FE790, 102 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 0x0000028E7145D980, 8 bytes long.
 Data: <  >q&#142;   > 00 00 3E 71 8E 02 00 00 
{3834567} normal block at 0x0000028E730FF080, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833959} normal block at 0x0000028E7145D930, 8 bytes long.
 Data: <`N s&#142;   > 60 4E 14 73 8E 02 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x0000028E71451AC0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000028E7144ED40, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x0000028E71466260, 16 bytes long.
 Data: < gFq&#142;           > 88 67 46 71 8E 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000028E71465F90, 16 bytes long.
 Data: <`gFq&#142;           > 60 67 46 71 8E 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000028E71461580, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x0000028E714654F0, 16 bytes long.
 Data: <8gFq&#142;           > 38 67 46 71 8E 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000028E714654A0, 16 bytes long.
 Data: < gFq&#142;           > 10 67 46 71 8E 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000028E71465DB0, 16 bytes long.
 Data: <&#232;fFq&#142;           > E8 66 46 71 8E 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000028E71465C70, 16 bytes long.
 Data: <&#192;fFq&#142;           > C0 66 46 71 8E 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000028E71460760, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x0000028E71466210, 16 bytes long.
 Data: <X Eq&#142;           > 58 01 45 71 8E 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000028E714611C0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x0000028E71466030, 16 bytes long.
 Data: <0 Eq&#142;           > 30 01 45 71 8E 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000028E71465A40, 16 bytes long.
 Data: <  Eq&#142;           > 08 01 45 71 8E 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000028E714663A0, 16 bytes long.
 Data: <&#224; Eq&#142;           > E0 00 45 71 8E 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000028E71466170, 16 bytes long.
 Data: <&#184; Eq&#142;           > B8 00 45 71 8E 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000028E71465D10, 16 bytes long.
 Data: <  Eq&#142;           > 90 00 45 71 8E 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000028E71465FE0, 16 bytes long.
 Data: <h Eq&#142;           > 68 00 45 71 8E 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000028E71461400, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x0000028E71465F40, 16 bytes long.
 Data: <@ Eq&#142;           > 40 00 45 71 8E 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000028E71450040, 320 bytes long.
 Data: <@_Fq&#142;     Fq&#142;   > 40 5F 46 71 8E 02 00 00 00 14 46 71 8E 02 00 00 
{275} normal block at 0x0000028E71466120, 16 bytes long.
 Data: <&#160;fFq&#142;           > A0 66 46 71 8E 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000028E71465630, 16 bytes long.
 Data: <xfFq&#142;           > 78 66 46 71 8E 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000028E71461700, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x0000028E71465D60, 16 bytes long.
 Data: <PfFq&#142;           > 50 66 46 71 8E 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000028E71461100, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x0000028E714661C0, 16 bytes long.
 Data: < eFq&#142;           > 98 65 46 71 8E 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000028E71466350, 16 bytes long.
 Data: <peFq&#142;           > 70 65 46 71 8E 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000028E71465CC0, 16 bytes long.
 Data: <HeFq&#142;           > 48 65 46 71 8E 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000028E71465680, 16 bytes long.
 Data: < eFq&#142;           > 20 65 46 71 8E 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000028E71465720, 16 bytes long.
 Data: <&#248;dFq&#142;           > F8 64 46 71 8E 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000028E71466300, 16 bytes long.
 Data: <&#208;dFq&#142;           > D0 64 46 71 8E 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000028E71465EF0, 16 bytes long.
 Data: <p Fq&#142;           > 70 03 46 71 8E 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000028E71460370, 40 bytes long.
 Data: <&#240;^Fq&#142;   0&#160; s&#142;   > F0 5E 46 71 8E 02 00 00 30 A0 0E 73 8E 02 00 00 
{261} normal block at 0x0000028E71465E50, 16 bytes long.
 Data: <&#176;dFq&#142;           > B0 64 46 71 8E 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000028E714659F0, 16 bytes long.
 Data: < dFq&#142;           > 88 64 46 71 8E 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000028E714609E0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x0000028E714660D0, 16 bytes long.
 Data: <`dFq&#142;           > 60 64 46 71 8E 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000028E71466460, 992 bytes long.
 Data: <&#208;`Fq&#142;   &#224;	Fq&#142;   > D0 60 46 71 8E 02 00 00 E0 09 46 71 8E 02 00 00 
{93} normal block at 0x0000028E71461280, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x0000028E7145D8E0, 16 bytes long.
 Data: <&#176; Fq&#142;           > B0 01 46 71 8E 02 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x0000028E714601B0, 40 bytes long.
 Data: <&#224;&#216;Eq&#142;     Fq&#142;   > E0 D8 45 71 8E 02 00 00 80 12 46 71 8E 02 00 00 
{70} normal block at 0x0000028E7145D520, 16 bytes long.
 Data: < &#234;D&#173;&#246;           > 80 EA 44 AD F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000028E7145D890, 16 bytes long.
 Data: <@&#233;D&#173;&#246;           > 40 E9 44 AD F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000028E7145D5C0, 16 bytes long.
 Data: <&#248;WA&#173;&#246;           > F8 57 41 AD F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000028E7145D750, 16 bytes long.
 Data: <&#216;WA&#173;&#246;           > D8 57 41 AD F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000028E7145DD40, 16 bytes long.
 Data: <P A&#173;&#246;           > 50 04 41 AD F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000028E7145DC50, 16 bytes long.
 Data: <0 A&#173;&#246;           > 30 04 41 AD F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000028E7145DCA0, 16 bytes long.
 Data: <&#224; A&#173;&#246;           > E0 02 41 AD F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000028E7145D0C0, 16 bytes long.
 Data: <  A&#173;&#246;           > 10 04 41 AD F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000028E7145DBB0, 16 bytes long.
 Data: <p A&#173;&#246;           > 70 04 41 AD F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000028E7145CFD0, 16 bytes long.
 Data: < &#192;?&#173;&#246;           > 18 C0 3F AD F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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