Task 38668293

Name test_588-GPUGRID_TEST_ATM_40STEP_20261023-10-40-RND9358_0
Workunit 31610835
Created 25 Oct 2026, 11:19:16 UTC
Sent 25 Oct 2026, 11:19:19 UTC
Report deadline 30 Oct 2026, 11:19:19 UTC
Received 25 Oct 2026, 13:04:36 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 654147
Run time 35 min 8 sec
CPU time 31 min 56 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 7,069.21 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 681.94 MB
Peak swap size 5.26 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
13:27:50 (3460): wrapper (7.9.26016): starting
13:27:50 (3460): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A34_A12_0.pdb
QB_A34_A12_0.xml
QB_A34_A12_input.yaml
QB_A34_A12.pdb
QB_A34_A12.prmtop
QB_A34_A12_sys.xml
run.bat
run.sh
13:27:52 (3460): Library/usr/bin/tar.exe exited; CPU time 0.000000
13:27:52 (3460): 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\4\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\4\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: r*/*.xtc: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
14:01:41 (3460): C:/Windows/system32/cmd.exe exited; CPU time 1916.734375
14:01:41 (3460): 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: 33046095 bytes.
Dumping objects ->
{3835197} normal block at 0x000001DD0D0EC2D0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835186} normal block at 0x000001DD0D0EC730, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835175} normal block at 0x000001DD0D094860, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835164} normal block at 0x000001DD0D094630, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835153} normal block at 0x000001DD0D0947F0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835122} normal block at 0x000001DD0ECF5A00, 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) : {3835109} normal block at 0x000001DD0D0901A0, 8 bytes long.
 Data: <    &#221;   > 00 00 03 0D DD 01 00 00 
{3833959} normal block at 0x000001DD0D08F610, 8 bytes long.
 Data: < d&#213; &#221;   > 20 64 D5 0E DD 01 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001DD0D08ED80, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001DD0D086840, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x000001DD0D0952D0, 16 bytes long.
 Data: <&#216;c	 &#221;           > D8 63 09 0D DD 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001DD0D095D70, 16 bytes long.
 Data: <&#176;c	 &#221;           > B0 63 09 0D DD 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001DD0D090840, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x000001DD0D095370, 16 bytes long.
 Data: < c	 &#221;           > 88 63 09 0D DD 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001DD0D095E60, 16 bytes long.
 Data: <`c	 &#221;           > 60 63 09 0D DD 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001DD0D095500, 16 bytes long.
 Data: <8c	 &#221;           > 38 63 09 0D DD 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001DD0D0955F0, 16 bytes long.
 Data: < c	 &#221;           > 10 63 09 0D DD 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001DD0D094B70, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x000001DD0D095320, 16 bytes long.
 Data: <    &#221;           > 88 8D 08 0D DD 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001DD0D0907E0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x000001DD0D095820, 16 bytes long.
 Data: <`   &#221;           > 60 8D 08 0D DD 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001DD0D0955A0, 16 bytes long.
 Data: <8   &#221;           > 38 8D 08 0D DD 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001DD0D0959B0, 16 bytes long.
 Data: <    &#221;           > 10 8D 08 0D DD 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001DD0D0957D0, 16 bytes long.
 Data: <&#232;&#140;  &#221;           > E8 8C 08 0D DD 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001DD0D095690, 16 bytes long.
 Data: <&#192;&#140;  &#221;           > C0 8C 08 0D DD 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001DD0D095230, 16 bytes long.
 Data: < &#140;  &#221;           > 98 8C 08 0D DD 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001DD0D090960, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x000001DD0D095CD0, 16 bytes long.
 Data: <p&#140;  &#221;           > 70 8C 08 0D DD 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001DD0D088C70, 320 bytes long.
 Data: <&#208;\	 &#221;   `		 &#221;   > D0 5C 09 0D DD 01 00 00 60 09 09 0D DD 01 00 00 
{275} normal block at 0x000001DD0D095140, 16 bytes long.
 Data: <&#240;b	 &#221;           > F0 62 09 0D DD 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001DD0D095280, 16 bytes long.
 Data: <&#200;b	 &#221;           > C8 62 09 0D DD 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001DD0D090D20, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x000001DD0D095640, 16 bytes long.
 Data: <&#160;b	 &#221;           > A0 62 09 0D DD 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001DD0D090E40, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x000001DD0D095AF0, 16 bytes long.
 Data: <&#232;a	 &#221;           > E8 61 09 0D DD 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001DD0D0950F0, 16 bytes long.
 Data: <&#192;a	 &#221;           > C0 61 09 0D DD 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001DD0D095780, 16 bytes long.
 Data: < a	 &#221;           > 98 61 09 0D DD 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001DD0D0956E0, 16 bytes long.
 Data: <pa	 &#221;           > 70 61 09 0D DD 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001DD0D0958C0, 16 bytes long.
 Data: <Ha	 &#221;           > 48 61 09 0D DD 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001DD0D095C30, 16 bytes long.
 Data: < a	 &#221;           > 20 61 09 0D DD 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001DD0D095D20, 16 bytes long.
 Data: <&#160;F	 &#221;           > A0 46 09 0D DD 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001DD0D0946A0, 40 bytes long.
 Data: < ]	 &#221;    Z&#207; &#221;   > 20 5D 09 0D DD 01 00 00 00 5A CF 0E DD 01 00 00 
{261} normal block at 0x000001DD0D095730, 16 bytes long.
 Data: < a	 &#221;           > 00 61 09 0D DD 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001DD0D095F00, 16 bytes long.
 Data: <&#216;`	 &#221;           > D8 60 09 0D DD 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001DD0D090C00, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x000001DD0D095C80, 16 bytes long.
 Data: <&#176;`	 &#221;           > B0 60 09 0D DD 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001DD0D0960B0, 992 bytes long.
 Data: < \	 &#221;     	 &#221;   > 80 5C 09 0D DD 01 00 00 00 0C 09 0D DD 01 00 00 
{93} normal block at 0x000001DD0D090AE0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x000001DD0D090100, 16 bytes long.
 Data: < &#227;  &#221;           > 80 E3 07 0D DD 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000001DD0D07E380, 40 bytes long.
 Data: <  	 &#221;   &#224; 	 &#221;   > 00 01 09 0D DD 01 00 00 E0 0A 09 0D DD 01 00 00 
{70} normal block at 0x000001DD0D08F930, 16 bytes long.
 Data: < &#234;&#198;b&#247;           > 80 EA C6 62 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001DD0D08F7A0, 16 bytes long.
 Data: <@&#233;&#198;b&#247;           > 40 E9 C6 62 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001DD0D08F750, 16 bytes long.
 Data: <&#248;W&#195;b&#247;           > F8 57 C3 62 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001DD0D08FB10, 16 bytes long.
 Data: <&#216;W&#195;b&#247;           > D8 57 C3 62 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001DD0D08FDE0, 16 bytes long.
 Data: <P &#195;b&#247;           > 50 04 C3 62 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001DD0D08FF70, 16 bytes long.
 Data: <0 &#195;b&#247;           > 30 04 C3 62 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001DD0D08FB60, 16 bytes long.
 Data: <&#224; &#195;b&#247;           > E0 02 C3 62 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001DD0D0900B0, 16 bytes long.
 Data: <  &#195;b&#247;           > 10 04 C3 62 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001DD0D08FC00, 16 bytes long.
 Data: <p &#195;b&#247;           > 70 04 C3 62 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001DD0D08FD90, 16 bytes long.
 Data: < &#192;&#193;b&#247;           > 18 C0 C1 62 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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