Task 38580617

Name JNK1_A25_A31_r4_1-QUICO_ATM_GAFF2_LOMAP_JNK1_3-0-5-RND5994_0
Workunit 31545350
Created 11 Dec 2025, 16:10:59 UTC
Sent 11 Dec 2025, 16:11:03 UTC
Report deadline 16 Dec 2025, 16:11:03 UTC
Received 11 Dec 2025, 22:09:45 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 628467
Run time 5 hours 58 min 30 sec
CPU time 5 hours 58 min 30 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 15,212.35 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 708.11 MB
Peak swap size 12.85 GB
Peak disk usage 3.50 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
08:13:30 (8172): wrapper (7.9.26016): starting
08:13:30 (8172): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A25_A31_0.pdb
QB_A25_A31_0.xml
QB_A25_A31_equil.pdb
QB_A25_A31.inpcrd
QB_A25_A31_input.yaml
QB_A25_A31_mdlambda.pdb
QB_A25_A31_min.pdb
QB_A25_A31_npt.pdb
QB_A25_A31_out_merged_nowater.pdb
QB_A25_A31.pdb
QB_A25_A31.prmtop
QB_A25_A31_sys.xml
QB_A25_A31_therm.pdb
run.bat
run.sh
08:13:32 (8172): Library/usr/bin/tar.exe exited; CPU time 0.000000
08:13:32 (8172): 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\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:\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
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
14:06:27 (8172): C:/Windows/system32/cmd.exe exited; CPU time 21510.281250
14:06:27 (8172): called boinc_finish(0)
0 bytes in 0 Free Blocks.
726 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: 298223699 bytes.
Dumping objects ->
{3835333} normal block at 0x000001B16D13DFF0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835322} normal block at 0x000001B16B455D40, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835311} normal block at 0x000001B16B455C60, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835300} normal block at 0x000001B16B455B80, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835289} normal block at 0x000001B16B456050, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835258} normal block at 0x000001B16D18A570, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835247} normal block at 0x000001B16B455260, 235 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) : {3835244} normal block at 0x000001B16B44E7F0, 8 bytes long.
 Data: <  >k&#177;   > 00 00 3E 6B B1 01 00 00 
{3834596} normal block at 0x000001B16B4553F0, 235 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 0x000001B16B44E340, 8 bytes long.
 Data: <&#160;&#213;Ck&#177;   > A0 D5 43 6B B1 01 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001B16B4414C0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001B16B4432E0, 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 0x000001B16B456A10, 16 bytes long.
 Data: <(uEk&#177;           > 28 75 45 6B B1 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001B16B456420, 16 bytes long.
 Data: < uEk&#177;           > 00 75 45 6B B1 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001B16B451AB0, 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 0x000001B16B456BF0, 16 bytes long.
 Data: <&#216;tEk&#177;           > D8 74 45 6B B1 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001B16B456D30, 16 bytes long.
 Data: <&#176;tEk&#177;           > B0 74 45 6B B1 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001B16B456BA0, 16 bytes long.
 Data: < tEk&#177;           > 88 74 45 6B B1 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001B16B456E70, 16 bytes long.
 Data: <`tEk&#177;           > 60 74 45 6B B1 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001B16B455E90, 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 0x000001B16B456650, 16 bytes long.
 Data: <&#200;&#255;Ck&#177;           > C8 FF 43 6B B1 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001B16B451990, 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 0x000001B16B456560, 16 bytes long.
 Data: <&#160;&#255;Ck&#177;           > A0 FF 43 6B B1 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001B16B456B50, 16 bytes long.
 Data: <x&#255;Ck&#177;           > 78 FF 43 6B B1 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001B16B456B00, 16 bytes long.
 Data: <P&#255;Ck&#177;           > 50 FF 43 6B B1 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001B16B456600, 16 bytes long.
 Data: <(&#255;Ck&#177;           > 28 FF 43 6B B1 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001B16B456240, 16 bytes long.
 Data: < &#255;Ck&#177;           > 00 FF 43 6B B1 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001B16B456830, 16 bytes long.
 Data: <&#216;&#254;Ck&#177;           > D8 FE 43 6B B1 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001B16B451DB0, 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 0x000001B16B456C40, 16 bytes long.
 Data: <&#176;&#254;Ck&#177;           > B0 FE 43 6B B1 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001B16B43FEB0, 320 bytes long.
 Data: <@lEk&#177;   &#176; Ek&#177;   > 40 6C 45 6B B1 01 00 00 B0 1D 45 6B B1 01 00 00 
{275} normal block at 0x000001B16B4570A0, 16 bytes long.
 Data: <@tEk&#177;           > 40 74 45 6B B1 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001B16B456920, 16 bytes long.
 Data: < tEk&#177;           > 18 74 45 6B B1 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001B16B451930, 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 0x000001B16B456E20, 16 bytes long.
 Data: <&#240;sEk&#177;           > F0 73 45 6B B1 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001B16B452230, 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 0x000001B16B456290, 16 bytes long.
 Data: <8sEk&#177;           > 38 73 45 6B B1 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001B16B456880, 16 bytes long.
 Data: < sEk&#177;           > 10 73 45 6B B1 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001B16B456330, 16 bytes long.
 Data: <&#232;rEk&#177;           > E8 72 45 6B B1 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001B16B457050, 16 bytes long.
 Data: <&#192;rEk&#177;           > C0 72 45 6B B1 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001B16B456A60, 16 bytes long.
 Data: < rEk&#177;           > 98 72 45 6B B1 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001B16B4568D0, 16 bytes long.
 Data: <prEk&#177;           > 70 72 45 6B B1 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001B16B457140, 16 bytes long.
 Data: <&#176;]Ek&#177;           > B0 5D 45 6B B1 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001B16B455DB0, 40 bytes long.
 Data: <@qEk&#177;   p&#165; m&#177;   > 40 71 45 6B B1 01 00 00 70 A5 18 6D B1 01 00 00 
{261} normal block at 0x000001B16B456C90, 16 bytes long.
 Data: <PrEk&#177;           > 50 72 45 6B B1 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001B16B457190, 16 bytes long.
 Data: <(rEk&#177;           > 28 72 45 6B B1 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001B16B451810, 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 0x000001B16B456FB0, 16 bytes long.
 Data: < rEk&#177;           > 00 72 45 6B B1 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001B16B457200, 992 bytes long.
 Data: <&#176;oEk&#177;     Ek&#177;   > B0 6F 45 6B B1 01 00 00 10 18 45 6B B1 01 00 00 
{93} normal block at 0x000001B16B451B70, 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 0x000001B16B44DF30, 16 bytes long.
 Data: <`&#226;Ck&#177;           > 60 E2 43 6B B1 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000001B16B43E260, 40 bytes long.
 Data: <0&#223;Dk&#177;   p Ek&#177;   > 30 DF 44 6B B1 01 00 00 70 1B 45 6B B1 01 00 00 
{70} normal block at 0x000001B16B44E570, 16 bytes long.
 Data: < &#234;&#159;&#209;&#247;           > 80 EA 9F D1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001B16B44DEE0, 16 bytes long.
 Data: <@&#233;&#159;&#209;&#247;           > 40 E9 9F D1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001B16B44DE90, 16 bytes long.
 Data: <&#248;W&#156;&#209;&#247;           > F8 57 9C D1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001B16B44EB10, 16 bytes long.
 Data: <&#216;W&#156;&#209;&#247;           > D8 57 9C D1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001B16B44E750, 16 bytes long.
 Data: <P &#156;&#209;&#247;           > 50 04 9C D1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001B16B44EA70, 16 bytes long.
 Data: <0 &#156;&#209;&#247;           > 30 04 9C D1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001B16B44E660, 16 bytes long.
 Data: <&#224; &#156;&#209;&#247;           > E0 02 9C D1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001B16B44E520, 16 bytes long.
 Data: <  &#156;&#209;&#247;           > 10 04 9C D1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001B16B44E070, 16 bytes long.
 Data: <p &#156;&#209;&#247;           > 70 04 9C D1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001B16B44DE40, 16 bytes long.
 Data: < &#192;&#154;&#209;&#247;           > 18 C0 9A D1 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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