Task 38684943

Name test_321-GPUGRID_TEST_ATM_40STEP_20261023-20-40-RND3331_0
Workunit 31626441
Created 27 Oct 2026, 18:41:48 UTC
Sent 27 Oct 2026, 18:41:53 UTC
Report deadline 1 Nov 2026, 18:41:53 UTC
Received 27 Oct 2026, 22:22:36 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 550227
Run time 1 hours 32 min 8 sec
CPU time 1 hours 20 min 3 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 6,806.17 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 674.89 MB
Peak swap size 5.23 GB
Peak disk usage 4.06 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
13:52:47 (10448): wrapper (7.9.26016): starting
13:52:47 (10448): 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
13:52:52 (10448): Library/usr/bin/tar.exe exited; CPU time 0.015625
13:52:52 (10448): 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\2\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\2\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
15:21:55 (10448): C:/Windows/system32/cmd.exe exited; CPU time 4803.796875
15:21:55 (10448): 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: 75338197 bytes.
Dumping objects ->
{3835221} normal block at 0x000001EAB9621560, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835210} normal block at 0x000001EAB9620D80, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835199} normal block at 0x000001EAB9620A00, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835188} normal block at 0x000001EAB9620AE0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835177} normal block at 0x000001EAB9620CA0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835146} normal block at 0x000001EAB96CCC10, 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) : {3835133} normal block at 0x000001EAB7B88270, 8 bytes long.
 Data: <  &#181;&#183;&#234;   > 00 00 B5 B7 EA 01 00 00 
{3833949} normal block at 0x000001EAB7B87F50, 8 bytes long.
 Data: <P&#235;b&#185;&#234;   > 50 EB 62 B9 EA 01 00 00 
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x000001EAB7B91B00, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001EAB7B8DA60, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{290} normal block at 0x000001EAB7B93400, 16 bytes long.
 Data: <HM&#185;&#183;&#234;           > 48 4D B9 B7 EA 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001EAB7B93360, 16 bytes long.
 Data: < M&#185;&#183;&#234;           > 20 4D B9 B7 EA 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001EAB7B8E4C0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{287} normal block at 0x000001EAB7B93630, 16 bytes long.
 Data: <&#248;L&#185;&#183;&#234;           > F8 4C B9 B7 EA 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001EAB7B93130, 16 bytes long.
 Data: <&#208;L&#185;&#183;&#234;           > D0 4C B9 B7 EA 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001EAB7B935E0, 16 bytes long.
 Data: <&#168;L&#185;&#183;&#234;           > A8 4C B9 B7 EA 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001EAB7B92C30, 16 bytes long.
 Data: < L&#185;&#183;&#234;           > 80 4C B9 B7 EA 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001EAB7B8C970, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{282} normal block at 0x000001EAB7B93310, 16 bytes long.
 Data: <&#248;&#217;&#184;&#183;&#234;           > F8 D9 B8 B7 EA 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001EAB7B8E460, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{280} normal block at 0x000001EAB7B93270, 16 bytes long.
 Data: <&#208;&#217;&#184;&#183;&#234;           > D0 D9 B8 B7 EA 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001EAB7B932C0, 16 bytes long.
 Data: <&#168;&#217;&#184;&#183;&#234;           > A8 D9 B8 B7 EA 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001EAB7B92CD0, 16 bytes long.
 Data: < &#217;&#184;&#183;&#234;           > 80 D9 B8 B7 EA 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001EAB7B92DC0, 16 bytes long.
 Data: <X&#217;&#184;&#183;&#234;           > 58 D9 B8 B7 EA 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001EAB7B92FA0, 16 bytes long.
 Data: <0&#217;&#184;&#183;&#234;           > 30 D9 B8 B7 EA 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001EAB7B933B0, 16 bytes long.
 Data: < &#217;&#184;&#183;&#234;           > 08 D9 B8 B7 EA 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001EAB7B8DEC0, 32 bytes long.
 Data: <CUDA_DEVICE=1 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 31 00 50 55 
{272} normal block at 0x000001EAB7B92C80, 16 bytes long.
 Data: <&#224;&#216;&#184;&#183;&#234;           > E0 D8 B8 B7 EA 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001EAB7B8D8E0, 320 bytes long.
 Data: < ,&#185;&#183;&#234;   &#192;&#222;&#184;&#183;&#234;   > 80 2C B9 B7 EA 01 00 00 C0 DE B8 B7 EA 01 00 00 
{270} normal block at 0x000001EAB7B92E60, 16 bytes long.
 Data: <`L&#185;&#183;&#234;           > 60 4C B9 B7 EA 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001EAB7B93540, 16 bytes long.
 Data: <8L&#185;&#183;&#234;           > 38 4C B9 B7 EA 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001EAB7B8E6A0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{267} normal block at 0x000001EAB7B93680, 16 bytes long.
 Data: < L&#185;&#183;&#234;           > 10 4C B9 B7 EA 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001EAB7B8E040, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{265} normal block at 0x000001EAB7B930E0, 16 bytes long.
 Data: <XK&#185;&#183;&#234;           > 58 4B B9 B7 EA 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001EAB7B931D0, 16 bytes long.
 Data: <0K&#185;&#183;&#234;           > 30 4B B9 B7 EA 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001EAB7B92BE0, 16 bytes long.
 Data: < K&#185;&#183;&#234;           > 08 4B B9 B7 EA 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001EAB7B934A0, 16 bytes long.
 Data: <&#224;J&#185;&#183;&#234;           > E0 4A B9 B7 EA 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001EAB7B92E10, 16 bytes long.
 Data: <&#184;J&#185;&#183;&#234;           > B8 4A B9 B7 EA 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001EAB7B92D70, 16 bytes long.
 Data: < J&#185;&#183;&#234;           > 90 4A B9 B7 EA 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001EAB7B92B40, 16 bytes long.
 Data: < &#200;&#184;&#183;&#234;           > 90 C8 B8 B7 EA 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001EAB7B8C890, 40 bytes long.
 Data: <@+&#185;&#183;&#234;    &#204;l&#185;&#234;   > 40 2B B9 B7 EA 01 00 00 10 CC 6C B9 EA 01 00 00 
{256} normal block at 0x000001EAB7B93810, 16 bytes long.
 Data: <pJ&#185;&#183;&#234;           > 70 4A B9 B7 EA 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001EAB7B92F00, 16 bytes long.
 Data: <HJ&#185;&#183;&#234;           > 48 4A B9 B7 EA 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001EAB7B8EA00, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{253} normal block at 0x000001EAB7B92AA0, 16 bytes long.
 Data: < J&#185;&#183;&#234;           > 20 4A B9 B7 EA 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000001EAB7B94A20, 992 bytes long.
 Data: <&#160;*&#185;&#183;&#234;    &#234;&#184;&#183;&#234;   > A0 2A B9 B7 EA 01 00 00 00 EA B8 B7 EA 01 00 00 
{88} normal block at 0x000001EAB7B8E3A0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{87} normal block at 0x000001EAB7B87640, 16 bytes long.
 Data: < &#197;&#184;&#183;&#234;           > 80 C5 B8 B7 EA 01 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x000001EAB7B8C580, 40 bytes long.
 Data: <@v&#184;&#183;&#234;   &#160;&#227;&#184;&#183;&#234;   > 40 76 B8 B7 EA 01 00 00 A0 E3 B8 B7 EA 01 00 00 
{65} normal block at 0x000001EAB7B87460, 16 bytes long.
 Data: < &#234;Q&#201;&#247;           > 80 EA 51 C9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001EAB7B875F0, 16 bytes long.
 Data: <@&#233;Q&#201;&#247;           > 40 E9 51 C9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001EAB7B88130, 16 bytes long.
 Data: <&#248;WN&#201;&#247;           > F8 57 4E C9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001EAB7B877D0, 16 bytes long.
 Data: <&#216;WN&#201;&#247;           > D8 57 4E C9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001EAB7B87910, 16 bytes long.
 Data: <P N&#201;&#247;           > 50 04 4E C9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001EAB7B87410, 16 bytes long.
 Data: <0 N&#201;&#247;           > 30 04 4E C9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001EAB7B87500, 16 bytes long.
 Data: <&#224; N&#201;&#247;           > E0 02 4E C9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001EAB7B88040, 16 bytes long.
 Data: <  N&#201;&#247;           > 10 04 4E C9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001EAB7B87780, 16 bytes long.
 Data: <p N&#201;&#247;           > 70 04 4E C9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001EAB7B87CD0, 16 bytes long.
 Data: < &#192;L&#201;&#247;           > 18 C0 4C C9 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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