Task 38610590

Name p38_A03_A08_r0_4-QUICO_ATM_GAFF2_NAGL_p38-2-6-RND1334_1
Workunit 31557963
Created 15 Apr 2026, 11:25:05 UTC
Sent 15 Apr 2026, 11:25:07 UTC
Report deadline 20 Apr 2026, 11:25:07 UTC
Received 15 Apr 2026, 16:14:12 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 649496
Run time 4 hours 45 min 11 sec
CPU time 4 hours 25 min 19 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 22,073.80 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 704.92 MB
Peak swap size 5.35 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
13:27:01 (17656): wrapper (7.9.26016): starting
13:27:01 (17656): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A03_A08_0.pdb
QB_A03_A08_0.xml
QB_A03_A08.inpcrd
QB_A03_A08_input.yaml
QB_A03_A08.pdb
QB_A03_A08.prmtop
QB_A03_A08_sys.xml
run.bat
run.sh
13:27:02 (17656): Library/usr/bin/tar.exe exited; CPU time 0.015625
13:27:02 (17656): 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
18:10:32 (17656): C:/Windows/system32/cmd.exe exited; CPU time 15919.062500
18:10:32 (17656): 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: 239627377 bytes.
Dumping objects ->
{3835257} normal block at 0x000001FEBF2D3790, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835246} normal block at 0x000001FEBF2D3FE0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835235} normal block at 0x000001FEBF2D3F70, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835224} normal block at 0x000001FEBF2D3B80, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835213} normal block at 0x000001FEBD4DD090, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835182} normal block at 0x000001FEBF330430, 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) : {3835169} normal block at 0x000001FEBD4A3410, 8 bytes long.
 Data: <   &#189;&#254;   > 00 00 90 BD FE 01 00 00 
{3833963} normal block at 0x000001FEBD4A33C0, 8 bytes long.
 Data: <&#208;&#215;E&#189;&#254;   > D0 D7 45 BD FE 01 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000001FEBD461E00, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001FEBD45EFB0, 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 0x000001FEBD4DDAE0, 16 bytes long.
 Data: <H&#232;M&#189;&#254;           > 48 E8 4D BD FE 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001FEBD4DD540, 16 bytes long.
 Data: < &#232;M&#189;&#254;           > 20 E8 4D BD FE 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001FEBD4A7270, 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 0x000001FEBD4DD4F0, 16 bytes long.
 Data: <&#248;&#231;M&#189;&#254;           > F8 E7 4D BD FE 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001FEBD4DDD60, 16 bytes long.
 Data: <&#208;&#231;M&#189;&#254;           > D0 E7 4D BD FE 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001FEBD4DD450, 16 bytes long.
 Data: <&#168;&#231;M&#189;&#254;           > A8 E7 4D BD FE 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001FEBD4DD680, 16 bytes long.
 Data: < &#231;M&#189;&#254;           > 80 E7 4D BD FE 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001FEBD4DCF40, 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 0x000001FEBD4DD4A0, 16 bytes long.
 Data: < &#133;J&#189;&#254;           > 88 85 4A BD FE 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001FEBD4A7930, 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 0x000001FEBD4DE300, 16 bytes long.
 Data: <`&#133;J&#189;&#254;           > 60 85 4A BD FE 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001FEBD4DD7C0, 16 bytes long.
 Data: <8&#133;J&#189;&#254;           > 38 85 4A BD FE 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001FEBD4DE0D0, 16 bytes long.
 Data: < &#133;J&#189;&#254;           > 10 85 4A BD FE 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001FEBD4DD9F0, 16 bytes long.
 Data: <&#232;&#132;J&#189;&#254;           > E8 84 4A BD FE 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001FEBD4DDDB0, 16 bytes long.
 Data: <&#192;&#132;J&#189;&#254;           > C0 84 4A BD FE 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001FEBD4DE080, 16 bytes long.
 Data: < &#132;J&#189;&#254;           > 98 84 4A BD FE 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001FEBD4A70F0, 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 0x000001FEBD4DE030, 16 bytes long.
 Data: <p&#132;J&#189;&#254;           > 70 84 4A BD FE 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001FEBD4A8470, 320 bytes long.
 Data: <0&#224;M&#189;&#254;   &#240;pJ&#189;&#254;   > 30 E0 4D BD FE 01 00 00 F0 70 4A BD FE 01 00 00 
{277} normal block at 0x000001FEBD4DDD10, 16 bytes long.
 Data: <`&#231;M&#189;&#254;           > 60 E7 4D BD FE 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001FEBD4DE260, 16 bytes long.
 Data: <8&#231;M&#189;&#254;           > 38 E7 4D BD FE 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001FEBD4A7090, 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 0x000001FEBD4DE210, 16 bytes long.
 Data: < &#231;M&#189;&#254;           > 10 E7 4D BD FE 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001FEBD4A7030, 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 0x000001FEBD4DD770, 16 bytes long.
 Data: <X&#230;M&#189;&#254;           > 58 E6 4D BD FE 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001FEBD4DDE00, 16 bytes long.
 Data: <0&#230;M&#189;&#254;           > 30 E6 4D BD FE 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001FEBD4DD400, 16 bytes long.
 Data: < &#230;M&#189;&#254;           > 08 E6 4D BD FE 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001FEBD4DDCC0, 16 bytes long.
 Data: <&#224;&#229;M&#189;&#254;           > E0 E5 4D BD FE 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001FEBD4DDEF0, 16 bytes long.
 Data: <&#184;&#229;M&#189;&#254;           > B8 E5 4D BD FE 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001FEBD4DE120, 16 bytes long.
 Data: < &#229;M&#189;&#254;           > 90 E5 4D BD FE 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001FEBD4DD5E0, 16 bytes long.
 Data: <&#192;&#203;M&#189;&#254;           > C0 CB 4D BD FE 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001FEBD4DCBC0, 40 bytes long.
 Data: <&#224;&#213;M&#189;&#254;   0 3&#191;&#254;   > E0 D5 4D BD FE 01 00 00 30 04 33 BF FE 01 00 00 
{263} normal block at 0x000001FEBD4DE1C0, 16 bytes long.
 Data: <p&#229;M&#189;&#254;           > 70 E5 4D BD FE 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001FEBD4DD3B0, 16 bytes long.
 Data: <H&#229;M&#189;&#254;           > 48 E5 4D BD FE 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001FEBD4A7150, 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 0x000001FEBD4DDB80, 16 bytes long.
 Data: < &#229;M&#189;&#254;           > 20 E5 4D BD FE 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001FEBD4DE520, 992 bytes long.
 Data: < &#219;M&#189;&#254;   PqJ&#189;&#254;   > 80 DB 4D BD FE 01 00 00 50 71 4A BD FE 01 00 00 
{95} normal block at 0x000001FEBD4A6F10, 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 0x000001FEBD4A4270, 16 bytes long.
 Data: <&#160;&#204;M&#189;&#254;           > A0 CC 4D BD FE 01 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x000001FEBD4DCCA0, 40 bytes long.
 Data: <pBJ&#189;&#254;    oJ&#189;&#254;   > 70 42 4A BD FE 01 00 00 10 6F 4A BD FE 01 00 00 
{72} normal block at 0x000001FEBD4A4220, 16 bytes long.
 Data: < &#234;&#230; &#247;           > 80 EA E6 0D F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001FEBD4A3B90, 16 bytes long.
 Data: <@&#233;&#230; &#247;           > 40 E9 E6 0D F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001FEBD4A4130, 16 bytes long.
 Data: <&#248;W&#227; &#247;           > F8 57 E3 0D F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001FEBD4A3F00, 16 bytes long.
 Data: <&#216;W&#227; &#247;           > D8 57 E3 0D F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001FEBD4A3A00, 16 bytes long.
 Data: <P &#227; &#247;           > 50 04 E3 0D F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001FEBD4A3AF0, 16 bytes long.
 Data: <0 &#227; &#247;           > 30 04 E3 0D F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001FEBD4A3910, 16 bytes long.
 Data: <&#224; &#227; &#247;           > E0 02 E3 0D F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001FEBD4A3EB0, 16 bytes long.
 Data: <  &#227; &#247;           > 10 04 E3 0D F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001FEBD4A42C0, 16 bytes long.
 Data: <p &#227; &#247;           > 70 04 E3 0D F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001FEBD4A4090, 16 bytes long.
 Data: < &#192;&#225; &#247;           > 18 C0 E1 0D F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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