Task 38582788

Name JNK1_A20_A30_r1_1-QUICO_ATM_GAFF2_LOMAP_JNK1_3-3-5-RND3762_0
Workunit 31547042
Created 13 Dec 2025, 12:01:16 UTC
Sent 13 Dec 2025, 12:01:28 UTC
Report deadline 18 Dec 2025, 12:01:28 UTC
Received 13 Dec 2025, 22:19:43 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 610900
Run time 10 hours 8 min 24 sec
CPU time 9 hours 45 min 29 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 7,991.47 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 756.64 MB
Peak swap size 9.91 GB
Peak disk usage 3.90 GB

Stderr output

<core_client_version>7.24.1</core_client_version>
<![CDATA[
<stderr_txt>
07:08:43 (36736): wrapper (7.9.26016): starting
07:08:43 (36736): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A20_A30_0.pdb
QB_A20_A30_0.xml
QB_A20_A30_equil.pdb
QB_A20_A30.inpcrd
QB_A20_A30_input.yaml
QB_A20_A30_mdlambda.pdb
QB_A20_A30_min.pdb
QB_A20_A30_npt.pdb
QB_A20_A30_out_merged_nowater.pdb
QB_A20_A30.pdb
QB_A20_A30.prmtop
QB_A20_A30_sys.xml
QB_A20_A30_therm.pdb
run.bat
run.sh
07:08:46 (36736): Library/usr/bin/tar.exe exited; CPU time 0.015625
07:08:46 (36736): 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\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:\ProgramData\BOINC\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
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
17:17:02 (36736): C:/Windows/system32/cmd.exe exited; CPU time 35129.953125
17:17:02 (36736): 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: 743307619 bytes.
Dumping objects ->
{3835500} normal block at 0x00000184E7354D90, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835489} normal block at 0x00000184E7354B60, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835478} normal block at 0x00000184E7354AF0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835467} normal block at 0x00000184E7354A80, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835456} normal block at 0x00000184E73549A0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835425} normal block at 0x00000184E91651C0, 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) : {3835412} normal block at 0x00000184E734D340, 8 bytes long.
 Data: <  1&#231;&#132;   > 00 00 31 E7 84 01 00 00 
{3833959} normal block at 0x00000184E734D390, 8 bytes long.
 Data: <&#176;&#223; &#233;&#132;   > B0 DF 07 E9 84 01 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x00000184E7340A10, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000184E7342370, 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 0x00000184E7355D20, 16 bytes long.
 Data: <Hg5&#231;&#132;           > 48 67 35 E7 84 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000184E7355A00, 16 bytes long.
 Data: < g5&#231;&#132;           > 20 67 35 E7 84 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000184E7350B70, 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 0x00000184E7356090, 16 bytes long.
 Data: <&#248;f5&#231;&#132;           > F8 66 35 E7 84 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000184E7356040, 16 bytes long.
 Data: <&#208;f5&#231;&#132;           > D0 66 35 E7 84 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000184E7355B40, 16 bytes long.
 Data: <&#168;f5&#231;&#132;           > A8 66 35 E7 84 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000184E73554B0, 16 bytes long.
 Data: < f5&#231;&#132;           > 80 66 35 E7 84 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000184E7354F50, 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 0x00000184E7355F00, 16 bytes long.
 Data: <X 4&#231;&#132;           > 58 06 34 E7 84 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000184E7351050, 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 0x00000184E7355550, 16 bytes long.
 Data: <0 4&#231;&#132;           > 30 06 34 E7 84 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000184E7355FF0, 16 bytes long.
 Data: <  4&#231;&#132;           > 08 06 34 E7 84 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000184E73556E0, 16 bytes long.
 Data: <&#224; 4&#231;&#132;           > E0 05 34 E7 84 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000184E7355AF0, 16 bytes long.
 Data: <&#184; 4&#231;&#132;           > B8 05 34 E7 84 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000184E7356360, 16 bytes long.
 Data: <  4&#231;&#132;           > 90 05 34 E7 84 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000184E7355910, 16 bytes long.
 Data: <h 4&#231;&#132;           > 68 05 34 E7 84 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000184E7350E70, 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 0x00000184E7355FA0, 16 bytes long.
 Data: <@ 4&#231;&#132;           > 40 05 34 E7 84 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000184E7340540, 320 bytes long.
 Data: <&#160;_5&#231;&#132;   p 5&#231;&#132;   > A0 5F 35 E7 84 01 00 00 70 0E 35 E7 84 01 00 00 
{275} normal block at 0x00000184E73557D0, 16 bytes long.
 Data: <`f5&#231;&#132;           > 60 66 35 E7 84 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000184E7355C30, 16 bytes long.
 Data: <8f5&#231;&#132;           > 38 66 35 E7 84 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000184E7350DB0, 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 0x00000184E7355BE0, 16 bytes long.
 Data: < f5&#231;&#132;           > 10 66 35 E7 84 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000184E7350ED0, 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 0x00000184E73560E0, 16 bytes long.
 Data: <Xe5&#231;&#132;           > 58 65 35 E7 84 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000184E7355460, 16 bytes long.
 Data: <0e5&#231;&#132;           > 30 65 35 E7 84 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000184E7355CD0, 16 bytes long.
 Data: < e5&#231;&#132;           > 08 65 35 E7 84 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000184E7355D70, 16 bytes long.
 Data: <&#224;d5&#231;&#132;           > E0 64 35 E7 84 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000184E7356270, 16 bytes long.
 Data: <&#184;d5&#231;&#132;           > B8 64 35 E7 84 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000184E7355EB0, 16 bytes long.
 Data: < d5&#231;&#132;           > 90 64 35 E7 84 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000184E73555F0, 16 bytes long.
 Data: < J5&#231;&#132;           > 10 4A 35 E7 84 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000184E7354A10, 40 bytes long.
 Data: <&#240;U5&#231;&#132;   &#192;Q &#233;&#132;   > F0 55 35 E7 84 01 00 00 C0 51 16 E9 84 01 00 00 
{261} normal block at 0x00000184E7355870, 16 bytes long.
 Data: <pd5&#231;&#132;           > 70 64 35 E7 84 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000184E73562C0, 16 bytes long.
 Data: <Hd5&#231;&#132;           > 48 64 35 E7 84 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000184E73511D0, 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 0x00000184E7355B90, 16 bytes long.
 Data: < d5&#231;&#132;           > 20 64 35 E7 84 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000184E7356420, 992 bytes long.
 Data: < [5&#231;&#132;   &#208; 5&#231;&#132;   > 90 5B 35 E7 84 01 00 00 D0 11 35 E7 84 01 00 00 
{93} normal block at 0x00000184E7350990, 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 0x00000184E734D7A0, 16 bytes long.
 Data: <&#224;&#217;3&#231;&#132;           > E0 D9 33 E7 84 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x00000184E733D9E0, 40 bytes long.
 Data: <&#160;&#215;4&#231;&#132;    	5&#231;&#132;   > A0 D7 34 E7 84 01 00 00 90 09 35 E7 84 01 00 00 
{70} normal block at 0x00000184E734D480, 16 bytes long.
 Data: < &#234;&#142;W&#247;           > 80 EA 8E 57 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000184E734D2F0, 16 bytes long.
 Data: <@&#233;&#142;W&#247;           > 40 E9 8E 57 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000184E734DCF0, 16 bytes long.
 Data: <&#248;W&#139;W&#247;           > F8 57 8B 57 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000184E734D4D0, 16 bytes long.
 Data: <&#216;W&#139;W&#247;           > D8 57 8B 57 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000184E734D1B0, 16 bytes long.
 Data: <P &#139;W&#247;           > 50 04 8B 57 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000184E734D570, 16 bytes long.
 Data: <0 &#139;W&#247;           > 30 04 8B 57 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000184E734D9D0, 16 bytes long.
 Data: <&#224; &#139;W&#247;           > E0 02 8B 57 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000184E734D200, 16 bytes long.
 Data: <  &#139;W&#247;           > 10 04 8B 57 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000184E734D160, 16 bytes long.
 Data: <p &#139;W&#247;           > 70 04 8B 57 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000184E734D2A0, 16 bytes long.
 Data: < &#192;&#137;W&#247;           > 18 C0 89 57 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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