Task 38598947

Name p38_A03_A08_r0_5-QUICO_ATM_GAFF2_NAGL_p38-1-6-RND2342_0
Workunit 31553965
Created 8 Apr 2026, 13:29:16 UTC
Sent 8 Apr 2026, 13:29:18 UTC
Report deadline 13 Apr 2026, 13:29:18 UTC
Received 9 Apr 2026, 3:45:09 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 609799
Run time 3 hours 36 min 26 sec
CPU time 3 hours 36 min 26 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 31,428.00 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 733.72 MB
Peak swap size 9.95 GB
Peak disk usage 3.07 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
02:18:05 (16124): wrapper (7.9.26016): starting
02:18:05 (16124): 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
02:18:06 (16124): Library/usr/bin/tar.exe exited; CPU time 0.000000
02:18:06 (16124): 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
05:44:38 (16124): C:/Windows/system32/cmd.exe exited; CPU time 12986.015625
05:44:38 (16124): called boinc_finish(0)
0 bytes in 0 Free Blocks.
536 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: 185884943 bytes.
Dumping objects ->
{3835240} normal block at 0x0000024334492140, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835229} normal block at 0x0000024334491730, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835218} normal block at 0x0000024334445640, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835207} normal block at 0x0000024334445560, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835196} normal block at 0x0000024334445100, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835165} normal block at 0x00000243361FA1C0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835154} normal block at 0x000002433448F550, 140 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) : {3835151} normal block at 0x000002433443D770, 8 bytes long.
 Data: <  &#150;4C   > 00 00 96 34 43 02 00 00 
{3834550} normal block at 0x00000243344900B0, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833965} normal block at 0x000002433443E030, 8 bytes long.
 Data: < &#218;B4C   > 20 DA 42 34 43 02 00 00 
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x0000024334430F50, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x0000024334432140, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{298} normal block at 0x0000024334445D90, 16 bytes long.
 Data: < oD4C           > 88 6F 44 34 43 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000024334445D40, 16 bytes long.
 Data: <`oD4C           > 60 6F 44 34 43 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000002433443FB90, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{295} normal block at 0x0000024334445CF0, 16 bytes long.
 Data: <8oD4C           > 38 6F 44 34 43 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000024334445ED0, 16 bytes long.
 Data: < oD4C           > 10 6F 44 34 43 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000243344468D0, 16 bytes long.
 Data: <&#232;nD4C           > E8 6E 44 34 43 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000024334446420, 16 bytes long.
 Data: <&#192;nD4C           > C0 6E 44 34 43 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000243344453A0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{290} normal block at 0x0000024334445FC0, 16 bytes long.
 Data: <x&#245;B4C           > 78 F5 42 34 43 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000243344402B0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{288} normal block at 0x0000024334445CA0, 16 bytes long.
 Data: <P&#245;B4C           > 50 F5 42 34 43 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000024334446880, 16 bytes long.
 Data: <(&#245;B4C           > 28 F5 42 34 43 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000243344467E0, 16 bytes long.
 Data: < &#245;B4C           > 00 F5 42 34 43 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000024334446240, 16 bytes long.
 Data: <&#216;&#244;B4C           > D8 F4 42 34 43 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000243344466A0, 16 bytes long.
 Data: <&#176;&#244;B4C           > B0 F4 42 34 43 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000024334446BF0, 16 bytes long.
 Data: < &#244;B4C           > 88 F4 42 34 43 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002433443FD70, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{280} normal block at 0x0000024334446B50, 16 bytes long.
 Data: <`&#244;B4C           > 60 F4 42 34 43 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002433442F460, 320 bytes long.
 Data: <PkD4C   p&#253;C4C   > 50 6B 44 34 43 02 00 00 70 FD 43 34 43 02 00 00 
{278} normal block at 0x0000024334445E80, 16 bytes long.
 Data: <&#160;nD4C           > A0 6E 44 34 43 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000024334446740, 16 bytes long.
 Data: <xnD4C           > 78 6E 44 34 43 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000243344406D0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{275} normal block at 0x00000243344460B0, 16 bytes long.
 Data: <PnD4C           > 50 6E 44 34 43 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002433443FEF0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{273} normal block at 0x0000024334446920, 16 bytes long.
 Data: < mD4C           > 98 6D 44 34 43 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000024334446470, 16 bytes long.
 Data: <pmD4C           > 70 6D 44 34 43 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000024334446AB0, 16 bytes long.
 Data: <HmD4C           > 48 6D 44 34 43 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000243344463D0, 16 bytes long.
 Data: < mD4C           > 20 6D 44 34 43 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000024334446650, 16 bytes long.
 Data: <&#248;lD4C           > F8 6C 44 34 43 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000024334446060, 16 bytes long.
 Data: <&#208;lD4C           > D0 6C 44 34 43 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000024334446A60, 16 bytes long.
 Data: <&#240;TD4C           > F0 54 44 34 43 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000243344454F0, 40 bytes long.
 Data: <`jD4C   &#192;&#161; 6C   > 60 6A 44 34 43 02 00 00 C0 A1 1F 36 43 02 00 00 
{264} normal block at 0x0000024334446380, 16 bytes long.
 Data: <&#176;lD4C           > B0 6C 44 34 43 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000024334446330, 16 bytes long.
 Data: < lD4C           > 88 6C 44 34 43 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002433443FD10, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{261} normal block at 0x00000243344465B0, 16 bytes long.
 Data: <`lD4C           > 60 6C 44 34 43 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000024334446C60, 992 bytes long.
 Data: <&#176;eD4C    &#253;C4C   > B0 65 44 34 43 02 00 00 10 FD 43 34 43 02 00 00 
{96} normal block at 0x00000243344403D0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{95} normal block at 0x000002433443DE00, 16 bytes long.
 Data: <P D4C           > 50 11 44 34 43 02 00 00 00 00 00 00 00 00 00 00 
{94} normal block at 0x0000024334441150, 40 bytes long.
 Data: < &#222;C4C   &#208; D4C   > 00 DE 43 34 43 02 00 00 D0 03 44 34 43 02 00 00 
{73} normal block at 0x000002433443DCC0, 16 bytes long.
 Data: < &#234;&#209; &#247;           > 80 EA D1 20 F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000002433443DB80, 16 bytes long.
 Data: <@&#233;&#209; &#247;           > 40 E9 D1 20 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000002433443E440, 16 bytes long.
 Data: <&#248;W&#206; &#247;           > F8 57 CE 20 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002433443DF40, 16 bytes long.
 Data: <&#216;W&#206; &#247;           > D8 57 CE 20 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002433443E3F0, 16 bytes long.
 Data: <P &#206; &#247;           > 50 04 CE 20 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002433443E490, 16 bytes long.
 Data: <0 &#206; &#247;           > 30 04 CE 20 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002433443D9F0, 16 bytes long.
 Data: <&#224; &#206; &#247;           > E0 02 CE 20 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002433443E120, 16 bytes long.
 Data: <  &#206; &#247;           > 10 04 CE 20 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002433443E1C0, 16 bytes long.
 Data: <p &#206; &#247;           > 70 04 CE 20 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002433443E350, 16 bytes long.
 Data: < &#192;&#204; &#247;           > 18 C0 CC 20 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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