Task 38584972

Name JNK1_A01_A04_r1_1-QUICO_ATM_GAFF2_LOMAP_JNK1_3-4-5-RND1141_0
Workunit 31548441
Created 18 Dec 2025, 10:01:23 UTC
Sent 18 Dec 2025, 10:01:28 UTC
Report deadline 23 Dec 2025, 10:01:28 UTC
Received 18 Dec 2025, 18:12:12 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 634342
Run time 8 hours 7 min 41 sec
CPU time 8 hours 5 min 44 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 40,098.22 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 849.91 MB
Peak swap size 13.31 GB
Peak disk usage 3.62 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
11:02:42 (3468): wrapper (7.9.26016): starting
11:02:42 (3468): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A01_A04_0.pdb
QB_A01_A04_0.xml
QB_A01_A04_equil.pdb
QB_A01_A04.inpcrd
QB_A01_A04_input.yaml
QB_A01_A04_mdlambda.pdb
QB_A01_A04_min.pdb
QB_A01_A04_npt.pdb
QB_A01_A04_out_merged_nowater.pdb
QB_A01_A04.pdb
QB_A01_A04.prmtop
QB_A01_A04_sys.xml
QB_A01_A04_therm.pdb
run.bat
run.sh
11:02:44 (3468): Library/usr/bin/tar.exe exited; CPU time 0.000000
11:02:44 (3468): 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\9\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\9\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
19:09:37 (3468): C:/Windows/system32/cmd.exe exited; CPU time 29144.906250
19:09:37 (3468): called boinc_finish(0)
0 bytes in 0 Free Blocks.
616 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: 517430499 bytes.
Dumping objects ->
{3835648} normal block at 0x00000269D0CB9410, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835637} normal block at 0x00000269D0CB95D0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835626} normal block at 0x00000269D0CB8AE0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835615} normal block at 0x00000269D0CB91E0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835604} normal block at 0x00000269D0CB8C30, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835573} normal block at 0x00000269D2974DE0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835562} normal block at 0x00000269D29D4860, 180 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) : {3835559} normal block at 0x00000269D0C8D220, 8 bytes long.
 Data: <  &#198;&#208;i   > 00 00 C6 D0 69 02 00 00 
{3834749} normal block at 0x00000269D29D4950, 180 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833963} normal block at 0x00000269D0C8CFA0, 8 bytes long.
 Data: <`&#234;&#214;&#208;i   > 60 EA D6 D0 69 02 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x00000269D0C811C0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x00000269D0C82430, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x00000269D0C95880, 16 bytes long.
 Data: <Xg&#201;&#208;i           > 58 67 C9 D0 69 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000269D0C96050, 16 bytes long.
 Data: <0g&#201;&#208;i           > 30 67 C9 D0 69 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000269D0C90B80, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x00000269D0C95CE0, 16 bytes long.
 Data: < g&#201;&#208;i           > 08 67 C9 D0 69 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000269D0C95C90, 16 bytes long.
 Data: <&#224;f&#201;&#208;i           > E0 66 C9 D0 69 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000269D0C95F60, 16 bytes long.
 Data: <&#184;f&#201;&#208;i           > B8 66 C9 D0 69 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000269D0C960F0, 16 bytes long.
 Data: < f&#201;&#208;i           > 90 66 C9 D0 69 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000269D0C93820, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x00000269D0C95470, 16 bytes long.
 Data: <&#184;&#227;&#199;&#208;i           > B8 E3 C7 D0 69 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000269D0C91780, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x00000269D0C96000, 16 bytes long.
 Data: < &#227;&#199;&#208;i           > 90 E3 C7 D0 69 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000269D0C963C0, 16 bytes long.
 Data: <h&#227;&#199;&#208;i           > 68 E3 C7 D0 69 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000269D0C95970, 16 bytes long.
 Data: <@&#227;&#199;&#208;i           > 40 E3 C7 D0 69 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000269D0C95F10, 16 bytes long.
 Data: < &#227;&#199;&#208;i           > 18 E3 C7 D0 69 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000269D0C954C0, 16 bytes long.
 Data: <&#240;&#226;&#199;&#208;i           > F0 E2 C7 D0 69 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000269D0C95B00, 16 bytes long.
 Data: <&#200;&#226;&#199;&#208;i           > C8 E2 C7 D0 69 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000269D0C91120, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x00000269D0C96190, 16 bytes long.
 Data: <&#160;&#226;&#199;&#208;i           > A0 E2 C7 D0 69 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000269D0C7E2A0, 320 bytes long.
 Data: < a&#201;&#208;i     &#201;&#208;i   > 90 61 C9 D0 69 02 00 00 20 11 C9 D0 69 02 00 00 
{277} normal block at 0x00000269D0C958D0, 16 bytes long.
 Data: <pf&#201;&#208;i           > 70 66 C9 D0 69 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000269D0C95740, 16 bytes long.
 Data: <Hf&#201;&#208;i           > 48 66 C9 D0 69 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000269D0C90AC0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x00000269D0C95C40, 16 bytes long.
 Data: < f&#201;&#208;i           > 20 66 C9 D0 69 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000269D0C912A0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x00000269D0C95E70, 16 bytes long.
 Data: <he&#201;&#208;i           > 68 65 C9 D0 69 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000269D0C95BF0, 16 bytes long.
 Data: <@e&#201;&#208;i           > 40 65 C9 D0 69 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000269D0C96230, 16 bytes long.
 Data: < e&#201;&#208;i           > 18 65 C9 D0 69 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000269D0C95DD0, 16 bytes long.
 Data: <&#240;d&#201;&#208;i           > F0 64 C9 D0 69 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000269D0C95510, 16 bytes long.
 Data: <&#200;d&#201;&#208;i           > C8 64 C9 D0 69 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000269D0C95BA0, 16 bytes long.
 Data: <&#160;d&#201;&#208;i           > A0 64 C9 D0 69 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000269D0C95FB0, 16 bytes long.
 Data: <0;&#201;&#208;i           > 30 3B C9 D0 69 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000269D0C93B30, 40 bytes long.
 Data: <&#176;_&#201;&#208;i   &#224;M&#151;&#210;i   > B0 5F C9 D0 69 02 00 00 E0 4D 97 D2 69 02 00 00 
{263} normal block at 0x00000269D0C961E0, 16 bytes long.
 Data: < d&#201;&#208;i           > 80 64 C9 D0 69 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000269D0C95650, 16 bytes long.
 Data: <Xd&#201;&#208;i           > 58 64 C9 D0 69 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000269D0C91360, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x00000269D0C95790, 16 bytes long.
 Data: <0d&#201;&#208;i           > 30 64 C9 D0 69 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000269D0C96430, 992 bytes long.
 Data: < W&#201;&#208;i   ` &#201;&#208;i   > 90 57 C9 D0 69 02 00 00 60 13 C9 D0 69 02 00 00 
{95} normal block at 0x00000269D0C90BE0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x00000269D0C8DA90, 16 bytes long.
 Data: <@>&#201;&#208;i           > 40 3E C9 D0 69 02 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x00000269D0C93E40, 40 bytes long.
 Data: < &#218;&#200;&#208;i   &#224; &#201;&#208;i   > 90 DA C8 D0 69 02 00 00 E0 0B C9 D0 69 02 00 00 
{72} normal block at 0x00000269D0C8D810, 16 bytes long.
 Data: < &#234;&#175;&#221;&#246;           > 80 EA AF DD F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x00000269D0C8DCC0, 16 bytes long.
 Data: <@&#233;&#175;&#221;&#246;           > 40 E9 AF DD F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000269D0C8D400, 16 bytes long.
 Data: <&#248;W&#172;&#221;&#246;           > F8 57 AC DD F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000269D0C8D270, 16 bytes long.
 Data: <&#216;W&#172;&#221;&#246;           > D8 57 AC DD F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000269D0C8D1D0, 16 bytes long.
 Data: <P &#172;&#221;&#246;           > 50 04 AC DD F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000269D0C8D7C0, 16 bytes long.
 Data: <0 &#172;&#221;&#246;           > 30 04 AC DD F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000269D0C8D9A0, 16 bytes long.
 Data: <&#224; &#172;&#221;&#246;           > E0 02 AC DD F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000269D0C8D950, 16 bytes long.
 Data: <  &#172;&#221;&#246;           > 10 04 AC DD F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000269D0C8D6D0, 16 bytes long.
 Data: <p &#172;&#221;&#246;           > 70 04 AC DD F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000269D0C8DD60, 16 bytes long.
 Data: < &#192;&#170;&#221;&#246;           > 18 C0 AA DD F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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