Task 38584702

Name JNK1_A19_A34_r3_1-QUICO_ATM_GAFF2_LOMAP_JNK1_3-3-5-RND5992_0
Workunit 31548234
Created 17 Dec 2025, 21:34:21 UTC
Sent 17 Dec 2025, 21:34:26 UTC
Report deadline 22 Dec 2025, 21:34:26 UTC
Received 19 Dec 2025, 10:35:50 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 637815
Run time 18 hours 31 min 49 sec
CPU time 18 hours 13 min 2 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 2,241.19 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 2.66 GB
Peak swap size 3.70 GB
Peak disk usage 3.92 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
16:57:59 (9256): wrapper (7.9.26016): starting
16:57:59 (9256): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A19_A34_0.pdb
QB_A19_A34_0.xml
QB_A19_A34_equil.pdb
QB_A19_A34.inpcrd
QB_A19_A34_input.yaml
QB_A19_A34_mdlambda.pdb
QB_A19_A34_min.pdb
QB_A19_A34_npt.pdb
QB_A19_A34_out_merged_nowater.pdb
QB_A19_A34.pdb
QB_A19_A34.prmtop
QB_A19_A34_sys.xml
QB_A19_A34_therm.pdb
run.bat
run.sh
16:58:03 (9256): Library/usr/bin/tar.exe exited; CPU time 0.000000
16:58:03 (9256): 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\6\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\6\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
11:31:47 (9256): C:/Windows/system32/cmd.exe exited; CPU time 65582.140625
11:31:47 (9256): called boinc_finish(0)
0 bytes in 0 Free Blocks.
656 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: 820051341 bytes.
Dumping objects ->
{3835283} normal block at 0x000001E8951E0D80, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835272} normal block at 0x000001E8951E0CA0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835261} normal block at 0x000001E8951E11E0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835250} normal block at 0x000001E8951E1100, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835239} normal block at 0x000001E8951E13A0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835208} normal block at 0x000001E8952D3860, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835197} normal block at 0x000001E8936D86B0, 200 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) : {3835194} normal block at 0x000001E8936D6730, 8 bytes long.
 Data: <   &#149;&#232;   > 00 00 07 95 E8 01 00 00 
{3834573} normal block at 0x000001E8936D9150, 200 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833947} normal block at 0x000001E8936D6F50, 8 bytes long.
 Data: <&#224; 6&#149;&#232;   > E0 19 36 95 E8 01 00 00 
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x000001E8936E0880, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001E8936CB710, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{289} normal block at 0x000001E8936E1730, 16 bytes long.
 Data: < 9n&#147;&#232;           > 88 39 6E 93 E8 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001E8936E2450, 16 bytes long.
 Data: <`9n&#147;&#232;           > 60 39 6E 93 E8 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001E8936DCC50, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{286} normal block at 0x000001E8936E1E60, 16 bytes long.
 Data: <89n&#147;&#232;           > 38 39 6E 93 E8 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001E8936E1AA0, 16 bytes long.
 Data: < 9n&#147;&#232;           > 10 39 6E 93 E8 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001E8936E23B0, 16 bytes long.
 Data: <&#232;8n&#147;&#232;           > E8 38 6E 93 E8 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001E8936E2310, 16 bytes long.
 Data: <&#192;8n&#147;&#232;           > C0 38 6E 93 E8 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001E8936DB300, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{281} normal block at 0x000001E8936E2270, 16 bytes long.
 Data: <&#216;Zl&#147;&#232;           > D8 5A 6C 93 E8 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001E8936DC530, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{279} normal block at 0x000001E8936E1D20, 16 bytes long.
 Data: <&#176;Zl&#147;&#232;           > B0 5A 6C 93 E8 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001E8936E18C0, 16 bytes long.
 Data: < Zl&#147;&#232;           > 88 5A 6C 93 E8 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001E8936E20E0, 16 bytes long.
 Data: <`Zl&#147;&#232;           > 60 5A 6C 93 E8 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001E8936E2040, 16 bytes long.
 Data: <8Zl&#147;&#232;           > 38 5A 6C 93 E8 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001E8936E1CD0, 16 bytes long.
 Data: < Zl&#147;&#232;           > 10 5A 6C 93 E8 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001E8936E1820, 16 bytes long.
 Data: <&#232;Yl&#147;&#232;           > E8 59 6C 93 E8 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001E8936DC770, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{271} normal block at 0x000001E8936E1A50, 16 bytes long.
 Data: <&#192;Yl&#147;&#232;           > C0 59 6C 93 E8 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001E8936C59C0, 320 bytes long.
 Data: <P n&#147;&#232;   p&#199;m&#147;&#232;   > 50 1A 6E 93 E8 01 00 00 70 C7 6D 93 E8 01 00 00 
{269} normal block at 0x000001E8936E1870, 16 bytes long.
 Data: <&#160;8n&#147;&#232;           > A0 38 6E 93 E8 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001E8936E2220, 16 bytes long.
 Data: <x8n&#147;&#232;           > 78 38 6E 93 E8 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001E8936DC230, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{266} normal block at 0x000001E8936E1AF0, 16 bytes long.
 Data: <P8n&#147;&#232;           > 50 38 6E 93 E8 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001E8936DC890, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{264} normal block at 0x000001E8936E1A00, 16 bytes long.
 Data: < 7n&#147;&#232;           > 98 37 6E 93 E8 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001E8936E2090, 16 bytes long.
 Data: <p7n&#147;&#232;           > 70 37 6E 93 E8 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001E8936E2130, 16 bytes long.
 Data: <H7n&#147;&#232;           > 48 37 6E 93 E8 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001E8936E21D0, 16 bytes long.
 Data: < 7n&#147;&#232;           > 20 37 6E 93 E8 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001E8936E2400, 16 bytes long.
 Data: <&#248;6n&#147;&#232;           > F8 36 6E 93 E8 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001E8936E1B90, 16 bytes long.
 Data: <&#208;6n&#147;&#232;           > D0 36 6E 93 E8 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001E8936E1EB0, 16 bytes long.
 Data: <&#240;&#175;m&#147;&#232;           > F0 AF 6D 93 E8 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001E8936DAFF0, 40 bytes long.
 Data: <&#176; n&#147;&#232;   `8-&#149;&#232;   > B0 1E 6E 93 E8 01 00 00 60 38 2D 95 E8 01 00 00 
{255} normal block at 0x000001E8936E1E10, 16 bytes long.
 Data: <&#176;6n&#147;&#232;           > B0 36 6E 93 E8 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001E8936E22C0, 16 bytes long.
 Data: < 6n&#147;&#232;           > 88 36 6E 93 E8 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001E8936DCBF0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{252} normal block at 0x000001E8936E1F50, 16 bytes long.
 Data: <`6n&#147;&#232;           > 60 36 6E 93 E8 01 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x000001E8936E3660, 992 bytes long.
 Data: <P n&#147;&#232;   &#240;&#203;m&#147;&#232;   > 50 1F 6E 93 E8 01 00 00 F0 CB 6D 93 E8 01 00 00 
{87} normal block at 0x000001E8936DC650, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{86} normal block at 0x000001E8936D6F00, 16 bytes long.
 Data: <P&#173;m&#147;&#232;           > 50 AD 6D 93 E8 01 00 00 00 00 00 00 00 00 00 00 
{85} normal block at 0x000001E8936DAD50, 40 bytes long.
 Data: < om&#147;&#232;   P&#198;m&#147;&#232;   > 00 6F 6D 93 E8 01 00 00 50 C6 6D 93 E8 01 00 00 
{64} normal block at 0x000001E8936D6050, 16 bytes long.
 Data: < &#234;&#215; &#247;           > 80 EA D7 0D F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001E8936D6190, 16 bytes long.
 Data: <@&#233;&#215; &#247;           > 40 E9 D7 0D F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001E8936D6550, 16 bytes long.
 Data: <&#248;W&#212; &#247;           > F8 57 D4 0D F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001E8936D6EB0, 16 bytes long.
 Data: <&#216;W&#212; &#247;           > D8 57 D4 0D F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001E8936D6820, 16 bytes long.
 Data: <P &#212; &#247;           > 50 04 D4 0D F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001E8936D6E60, 16 bytes long.
 Data: <0 &#212; &#247;           > 30 04 D4 0D F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001E8936D6BE0, 16 bytes long.
 Data: <&#224; &#212; &#247;           > E0 02 D4 0D F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001E8936D61E0, 16 bytes long.
 Data: <  &#212; &#247;           > 10 04 D4 0D F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001E8936D6AA0, 16 bytes long.
 Data: <p &#212; &#247;           > 70 04 D4 0D F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000001E8936D69B0, 16 bytes long.
 Data: < &#192;&#210; &#247;           > 18 C0 D2 0D F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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