Task 38602751

Name p38_A13_A31_r0_1-QUICO_ATM_GAFF2_NAGL_p38-5-6-RND5456_0
Workunit 31557106
Created 10 Apr 2026, 6:32:25 UTC
Sent 10 Apr 2026, 6:32:34 UTC
Report deadline 15 Apr 2026, 6:32:34 UTC
Received 10 Apr 2026, 19:29:04 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 556595
Run time 3 hours 5 min 24 sec
CPU time 3 hours 5 min 24 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 35,921.84 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 702.57 MB
Peak swap size 12.92 GB
Peak disk usage 3.06 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
11:27:32 (74880): wrapper (7.9.26016): starting
11:27:32 (74880): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A13_A31_0.pdb
QB_A13_A31_0.xml
QB_A13_A31.inpcrd
QB_A13_A31_input.yaml
QB_A13_A31.pdb
QB_A13_A31.prmtop
QB_A13_A31_sys.xml
run.bat
run.sh
11:27:33 (74880): Library/usr/bin/tar.exe exited; CPU time 0.015625
11:27:33 (74880): 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\1\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\1\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
14:28:41 (74880): C:/Windows/system32/cmd.exe exited; CPU time 11124.703125
14:28:41 (74880): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 212110245 bytes.
Dumping objects ->
{3835538} normal block at 0x000002240FB26C50, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835527} normal block at 0x000002240FB26BE0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835516} normal block at 0x000002240FB26940, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835505} normal block at 0x000002240FB267F0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835494} normal block at 0x000002240FB268D0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835463} normal block at 0x000002241177A550, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835452} normal block at 0x000002241178FE30, 102 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) : {3835449} normal block at 0x000002240FB1D980, 8 bytes long.
 Data: <  &#170; $   > 00 00 AA 0F 24 02 00 00 
{3834671} normal block at 0x000002241178FC20, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833943} normal block at 0x000002240FB1D0C0, 8 bytes long.
 Data: <&#224;&#233;&#191; $   > E0 E9 BF 0F 24 02 00 00 
..\zip\boinc_zip.cpp(122) : {303} normal block at 0x000002240FB108E0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002240FB11FA0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{287} normal block at 0x000002240FB27500, 16 bytes long.
 Data: <&#232;&#130;&#178; $           > E8 82 B2 0F 24 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002240FB27E60, 16 bytes long.
 Data: <&#192;&#130;&#178; $           > C0 82 B2 0F 24 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002240FB20D40, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{284} normal block at 0x000002240FB27F50, 16 bytes long.
 Data: < &#130;&#178; $           > 98 82 B2 0F 24 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002240FB27E10, 16 bytes long.
 Data: <p&#130;&#178; $           > 70 82 B2 0F 24 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002240FB27A00, 16 bytes long.
 Data: <H&#130;&#178; $           > 48 82 B2 0F 24 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002240FB27910, 16 bytes long.
 Data: < &#130;&#178; $           > 20 82 B2 0F 24 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002240FB26860, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{279} normal block at 0x000002240FB27690, 16 bytes long.
 Data: <&#232;&#250;&#176; $           > E8 FA B0 0F 24 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002240FB211C0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{277} normal block at 0x000002240FB27DC0, 16 bytes long.
 Data: <&#192;&#250;&#176; $           > C0 FA B0 0F 24 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002240FB278C0, 16 bytes long.
 Data: < &#250;&#176; $           > 98 FA B0 0F 24 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002240FB27870, 16 bytes long.
 Data: <p&#250;&#176; $           > 70 FA B0 0F 24 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002240FB277D0, 16 bytes long.
 Data: <H&#250;&#176; $           > 48 FA B0 0F 24 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002240FB27AA0, 16 bytes long.
 Data: < &#250;&#176; $           > 20 FA B0 0F 24 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002240FB27780, 16 bytes long.
 Data: <&#248;&#249;&#176; $           > F8 F9 B0 0F 24 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002240FB21160, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{269} normal block at 0x000002240FB270F0, 16 bytes long.
 Data: <&#208;&#249;&#176; $           > D0 F9 B0 0F 24 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002240FB0F9D0, 320 bytes long.
 Data: <&#240;p&#178; $   ` &#178; $   > F0 70 B2 0F 24 02 00 00 60 11 B2 0F 24 02 00 00 
{267} normal block at 0x000002240FB27D20, 16 bytes long.
 Data: < &#130;&#178; $           > 00 82 B2 0F 24 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002240FB271E0, 16 bytes long.
 Data: <&#216; &#178; $           > D8 81 B2 0F 24 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002240FB20560, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{264} normal block at 0x000002240FB270A0, 16 bytes long.
 Data: <&#176; &#178; $           > B0 81 B2 0F 24 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002240FB20C80, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{262} normal block at 0x000002240FB27B90, 16 bytes long.
 Data: <&#248; &#178; $           > F8 80 B2 0F 24 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002240FB27C80, 16 bytes long.
 Data: <&#208; &#178; $           > D0 80 B2 0F 24 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002240FB27F00, 16 bytes long.
 Data: <&#168; &#178; $           > A8 80 B2 0F 24 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002240FB27050, 16 bytes long.
 Data: <  &#178; $           > 80 80 B2 0F 24 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002240FB27B40, 16 bytes long.
 Data: <X &#178; $           > 58 80 B2 0F 24 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000002240FB27C30, 16 bytes long.
 Data: <0 &#178; $           > 30 80 B2 0F 24 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000002240FB273C0, 16 bytes long.
 Data: <0m&#178; $           > 30 6D B2 0F 24 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000002240FB26D30, 40 bytes long.
 Data: <&#192;s&#178; $   P&#165;w $   > C0 73 B2 0F 24 02 00 00 50 A5 77 11 24 02 00 00 
{253} normal block at 0x000002240FB27370, 16 bytes long.
 Data: <  &#178; $           > 10 80 B2 0F 24 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000002240FB272D0, 16 bytes long.
 Data: <&#232; &#178; $           > E8 7F B2 0F 24 02 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x000002240FB20C20, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{250} normal block at 0x000002240FB27730, 16 bytes long.
 Data: <&#192; &#178; $           > C0 7F B2 0F 24 02 00 00 00 00 00 00 00 00 00 00 
{249} normal block at 0x000002240FB27FC0, 992 bytes long.
 Data: <0w&#178; $     &#178; $   > 30 77 B2 0F 24 02 00 00 20 0C B2 0F 24 02 00 00 
{85} normal block at 0x000002240FB206E0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{84} normal block at 0x000002240FB1D6B0, 16 bytes long.
 Data: < &#199;&#176; $           > 00 C7 B0 0F 24 02 00 00 00 00 00 00 00 00 00 00 
{83} normal block at 0x000002240FB0C700, 40 bytes long.
 Data: <&#176;&#214;&#177; $   &#224; &#178; $   > B0 D6 B1 0F 24 02 00 00 E0 06 B2 0F 24 02 00 00 
{62} normal block at 0x000002240FB1CFD0, 16 bytes long.
 Data: < &#234;&#132; &#246;           > 80 EA 84 11 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002240FB1DA20, 16 bytes long.
 Data: <@&#233;&#132; &#246;           > 40 E9 84 11 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002240FB1D700, 16 bytes long.
 Data: <&#248;W  &#246;           > F8 57 81 11 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000002240FB1D200, 16 bytes long.
 Data: <&#216;W  &#246;           > D8 57 81 11 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000002240FB1D3E0, 16 bytes long.
 Data: <P   &#246;           > 50 04 81 11 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000002240FB1D2A0, 16 bytes long.
 Data: <0   &#246;           > 30 04 81 11 F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000002240FB1D7A0, 16 bytes long.
 Data: <&#224;   &#246;           > E0 02 81 11 F6 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000002240FB1DD90, 16 bytes long.
 Data: <    &#246;           > 10 04 81 11 F6 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x000002240FB1DCA0, 16 bytes long.
 Data: <p   &#246;           > 70 04 81 11 F6 7F 00 00 00 00 00 00 00 00 00 00 
{53} normal block at 0x000002240FB1DD40, 16 bytes long.
 Data: < &#192;  &#246;           > 18 C0 7F 11 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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