Task 38608112

Name p38_A32_A07_r0_1-QUICO_ATM_GAFF2_NAGL_p38-5-6-RND8716_0
Workunit 31561530
Created 14 Apr 2026, 15:08:24 UTC
Sent 14 Apr 2026, 15:45:50 UTC
Report deadline 19 Apr 2026, 15:45:50 UTC
Received 15 Apr 2026, 3:38:25 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 648012
Run time 4 hours 11 min 5 sec
CPU time 4 hours 11 min 5 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 26,737.47 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 746.22 MB
Peak swap size 9.98 GB
Peak disk usage 3.09 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
16:28:23 (44172): wrapper (7.9.26016): starting
16:28:23 (44172): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A32_A07_0.pdb
QB_A32_A07_0.xml
QB_A32_A07.inpcrd
QB_A32_A07_input.yaml
QB_A32_A07.pdb
QB_A32_A07.prmtop
QB_A32_A07_sys.xml
run.bat
run.sh
16:28:24 (44172): Library/usr/bin/tar.exe exited; CPU time 0.015625
16:28:24 (44172): 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
20:38:04 (44172): C:/Windows/system32/cmd.exe exited; CPU time 15065.687500
20:38:04 (44172): 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: 303573313 bytes.
Dumping objects ->
{3835428} normal block at 0x000002399E2F6120, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835417} normal block at 0x000002399E2F6200, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835406} normal block at 0x000002399E2F5F60, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835395} normal block at 0x000002399E2F5EF0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835384} normal block at 0x000002399E2F5E80, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835353} normal block at 0x00000239A0248030, 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) : {3835340} normal block at 0x000002399E2EDD80, 8 bytes long.
 Data: <  %&#158;9   > 00 00 25 9E 39 02 00 00 
{3833957} normal block at 0x000002399E2ED920, 8 bytes long.
 Data: <&#192;E*&#160;9   > C0 45 2A A0 39 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000002399E2E1390, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002399E2E1980, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x000002399E2F4DD0, 16 bytes long.
 Data: <8]/&#158;9           > 38 5D 2F 9E 39 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002399E2F5410, 16 bytes long.
 Data: < ]/&#158;9           > 10 5D 2F 9E 39 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002399E2F1150, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x000002399E2F4CE0, 16 bytes long.
 Data: <&#232;\/&#158;9           > E8 5C 2F 9E 39 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002399E2F4E70, 16 bytes long.
 Data: <&#192;\/&#158;9           > C0 5C 2F 9E 39 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002399E2F53C0, 16 bytes long.
 Data: < \/&#158;9           > 98 5C 2F 9E 39 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002399E2F50A0, 16 bytes long.
 Data: <p\/&#158;9           > 70 5C 2F 9E 39 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002399E2F5FD0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x000002399E2F5500, 16 bytes long.
 Data: <  .&#158;9           > 18 07 2E 9E 39 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002399E2F0790, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x000002399E2F54B0, 16 bytes long.
 Data: <&#240; .&#158;9           > F0 06 2E 9E 39 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002399E2F4880, 16 bytes long.
 Data: <&#200; .&#158;9           > C8 06 2E 9E 39 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002399E2F4B00, 16 bytes long.
 Data: <&#160; .&#158;9           > A0 06 2E 9E 39 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002399E2F49C0, 16 bytes long.
 Data: <x .&#158;9           > 78 06 2E 9E 39 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002399E2F4C40, 16 bytes long.
 Data: <P .&#158;9           > 50 06 2E 9E 39 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002399E2F4BF0, 16 bytes long.
 Data: <( .&#158;9           > 28 06 2E 9E 39 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002399E2F0D30, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x000002399E2F4D80, 16 bytes long.
 Data: <  .&#158;9           > 00 06 2E 9E 39 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002399E2E0600, 320 bytes long.
 Data: < M/&#158;9   0 /&#158;9   > 80 4D 2F 9E 39 02 00 00 30 0D 2F 9E 39 02 00 00 
{274} normal block at 0x000002399E2F4A60, 16 bytes long.
 Data: <P\/&#158;9           > 50 5C 2F 9E 39 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002399E2F51E0, 16 bytes long.
 Data: <(\/&#158;9           > 28 5C 2F 9E 39 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002399E2F1570, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x000002399E2F5320, 16 bytes long.
 Data: < \/&#158;9           > 00 5C 2F 9E 39 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002399E2F0B50, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x000002399E2F4830, 16 bytes long.
 Data: <H[/&#158;9           > 48 5B 2F 9E 39 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002399E2F46A0, 16 bytes long.
 Data: < [/&#158;9           > 20 5B 2F 9E 39 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002399E2F4740, 16 bytes long.
 Data: <&#248;Z/&#158;9           > F8 5A 2F 9E 39 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002399E2F4BA0, 16 bytes long.
 Data: <&#208;Z/&#158;9           > D0 5A 2F 9E 39 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002399E2F5140, 16 bytes long.
 Data: <&#168;Z/&#158;9           > A8 5A 2F 9E 39 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002399E2F47E0, 16 bytes long.
 Data: < Z/&#158;9           > 80 5A 2F 9E 39 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002399E2F46F0, 16 bytes long.
 Data: <0&#210;-&#158;9           > 30 D2 2D 9E 39 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002399E2DD230, 40 bytes long.
 Data: <&#240;F/&#158;9   0 $&#160;9   > F0 46 2F 9E 39 02 00 00 30 80 24 A0 39 02 00 00 
{260} normal block at 0x000002399E2F4D30, 16 bytes long.
 Data: <`Z/&#158;9           > 60 5A 2F 9E 39 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002399E2F4AB0, 16 bytes long.
 Data: <8Z/&#158;9           > 38 5A 2F 9E 39 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002399E2F13F0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x000002399E2F52D0, 16 bytes long.
 Data: < Z/&#158;9           > 10 5A 2F 9E 39 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000002399E2F5A10, 992 bytes long.
 Data: <&#208;R/&#158;9   &#240; /&#158;9   > D0 52 2F 9E 39 02 00 00 F0 13 2F 9E 39 02 00 00 
{92} normal block at 0x000002399E2F09D0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x000002399E2ED880, 16 bytes long.
 Data: <0 /&#158;9           > 30 06 2F 9E 39 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000002399E2F0630, 40 bytes long.
 Data: < &#216;.&#158;9   &#208;	/&#158;9   > 80 D8 2E 9E 39 02 00 00 D0 09 2F 9E 39 02 00 00 
{69} normal block at 0x000002399E2EDC40, 16 bytes long.
 Data: < &#234;?|&#246;           > 80 EA 3F 7C F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002399E2ED970, 16 bytes long.
 Data: <@&#233;?|&#246;           > 40 E9 3F 7C F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002399E2ED1F0, 16 bytes long.
 Data: <&#248;W<|&#246;           > F8 57 3C 7C F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002399E2ED790, 16 bytes long.
 Data: <&#216;W<|&#246;           > D8 57 3C 7C F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002399E2ED8D0, 16 bytes long.
 Data: <P <|&#246;           > 50 04 3C 7C F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002399E2ED600, 16 bytes long.
 Data: <0 <|&#246;           > 30 04 3C 7C F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002399E2ED650, 16 bytes long.
 Data: <&#224; <|&#246;           > E0 02 3C 7C F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002399E2ED240, 16 bytes long.
 Data: <  <|&#246;           > 10 04 3C 7C F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002399E2ED2E0, 16 bytes long.
 Data: <p <|&#246;           > 70 04 3C 7C F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002399E2EDDD0, 16 bytes long.
 Data: < &#192;:|&#246;           > 18 C0 3A 7C F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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