Task 38671088

Name test_453-GPUGRID_TEST_ATM_40STEP_20261023-17-40-RND3777_0
Workunit 31613307
Created 25 Oct 2026, 19:30:07 UTC
Sent 25 Oct 2026, 19:30:21 UTC
Report deadline 30 Oct 2026, 19:30:21 UTC
Received 25 Oct 2026, 20:16:10 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 654805
Run time 21 min 52 sec
CPU time 19 min 35 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 34,717.23 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 673.37 MB
Peak swap size 3.96 GB
Peak disk usage 4.05 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
02:54:58 (12920): wrapper (7.9.26016): starting
02:54:58 (12920): 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
02:54:59 (12920): Library/usr/bin/tar.exe exited; CPU time 0.000000
02:54:59 (12920): 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: r*/*.xtc: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
03:15:45 (12920): C:/Windows/system32/cmd.exe exited; CPU time 1175.281250
03:15:45 (12920): 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: 20637989 bytes.
Dumping objects ->
{3835184} normal block at 0x000001E9731BBBA0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835173} normal block at 0x000001E9731BBAC0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835162} normal block at 0x000001E9731BBB30, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835151} normal block at 0x000001E9731BC7E0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835140} normal block at 0x000001E9714F4DB0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835109} normal block at 0x000001E97320AC30, 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) : {3835096} normal block at 0x000001E9714EF8A0, 8 bytes long.
 Data: <  &#159;q&#233;   > 00 00 9F 71 E9 01 00 00 
{3833955} normal block at 0x000001E9714EFBC0, 8 bytes long.
 Data: <&#160;9&s&#233;   > A0 39 26 73 E9 01 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x000001E9714F0C70, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001E9714E6730, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{293} normal block at 0x000001E9714F5F70, 16 bytes long.
 Data: <HWOq&#233;           > 48 57 4F 71 E9 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001E9714F5C50, 16 bytes long.
 Data: < WOq&#233;           > 20 57 4F 71 E9 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001E9714EECF0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{290} normal block at 0x000001E9714F6510, 16 bytes long.
 Data: <&#248;VOq&#233;           > F8 56 4F 71 E9 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001E9714F6650, 16 bytes long.
 Data: <&#208;VOq&#233;           > D0 56 4F 71 E9 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001E9714F5A70, 16 bytes long.
 Data: <&#168;VOq&#233;           > A8 56 4F 71 E9 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001E9714F5F20, 16 bytes long.
 Data: <&#128;VOq&#233;           > 80 56 4F 71 E9 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001E9714F4950, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{285} normal block at 0x000001E9714F5B10, 16 bytes long.
 Data: < &#144;Nq&#233;           > 18 90 4E 71 E9 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001E9714EF290, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{283} normal block at 0x000001E9714F62E0, 16 bytes long.
 Data: <&#240;&#143;Nq&#233;           > F0 8F 4E 71 E9 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001E9714F5C00, 16 bytes long.
 Data: <&#200;&#143;Nq&#233;           > C8 8F 4E 71 E9 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001E9714F5ED0, 16 bytes long.
 Data: <&#160;&#143;Nq&#233;           > A0 8F 4E 71 E9 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001E9714F64C0, 16 bytes long.
 Data: <x&#143;Nq&#233;           > 78 8F 4E 71 E9 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001E9714F6600, 16 bytes long.
 Data: <P&#143;Nq&#233;           > 50 8F 4E 71 E9 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001E9714F5A20, 16 bytes long.
 Data: <(&#143;Nq&#233;           > 28 8F 4E 71 E9 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001E9714EEE10, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{275} normal block at 0x000001E9714F5E80, 16 bytes long.
 Data: < &#143;Nq&#233;           > 00 8F 4E 71 E9 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001E9714E8F00, 320 bytes long.
 Data: <&#128;^Oq&#233;    &#238;Nq&#233;   > 80 5E 4F 71 E9 01 00 00 10 EE 4E 71 E9 01 00 00 
{273} normal block at 0x000001E9714F6790, 16 bytes long.
 Data: <`VOq&#233;           > 60 56 4F 71 E9 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001E9714F5E30, 16 bytes long.
 Data: <8VOq&#233;           > 38 56 4F 71 E9 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001E9714EF650, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{270} normal block at 0x000001E9714F5DE0, 16 bytes long.
 Data: < VOq&#233;           > 10 56 4F 71 E9 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001E9714EF2F0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{268} normal block at 0x000001E9714F5D90, 16 bytes long.
 Data: <XUOq&#233;           > 58 55 4F 71 E9 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001E9714F6290, 16 bytes long.
 Data: <0UOq&#233;           > 30 55 4F 71 E9 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001E9714F5D40, 16 bytes long.
 Data: < UOq&#233;           > 08 55 4F 71 E9 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001E9714F5CF0, 16 bytes long.
 Data: <&#224;TOq&#233;           > E0 54 4F 71 E9 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001E9714F5CA0, 16 bytes long.
 Data: <&#184;TOq&#233;           > B8 54 4F 71 E9 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001E9714F0480, 16 bytes long.
 Data: <&#144;TOq&#233;           > 90 54 4F 71 E9 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001E9714F0430, 16 bytes long.
 Data: < HOq&#233;           > 00 48 4F 71 E9 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001E9714F4800, 40 bytes long.
 Data: <0 Oq&#233;   0&#172; s&#233;   > 30 04 4F 71 E9 01 00 00 30 AC 20 73 E9 01 00 00 
{259} normal block at 0x000001E9714EFDA0, 16 bytes long.
 Data: <pTOq&#233;           > 70 54 4F 71 E9 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001E9714EF760, 16 bytes long.
 Data: <HTOq&#233;           > 48 54 4F 71 E9 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001E9714EF350, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{256} normal block at 0x000001E9714F06B0, 16 bytes long.
 Data: < TOq&#233;           > 20 54 4F 71 E9 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001E9714F5420, 992 bytes long.
 Data: <&#176; Oq&#233;   P&#243;Nq&#233;   > B0 06 4F 71 E9 01 00 00 50 F3 4E 71 E9 01 00 00 
{91} normal block at 0x000001E9714EEE70, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{90} normal block at 0x000001E9714EFEE0, 16 bytes long.
 Data: <&#176;FOq&#233;           > B0 46 4F 71 E9 01 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x000001E9714F46B0, 40 bytes long.
 Data: <&#224;&#254;Nq&#233;   p&#238;Nq&#233;   > E0 FE 4E 71 E9 01 00 00 70 EE 4E 71 E9 01 00 00 
{68} normal block at 0x000001E9714EF850, 16 bytes long.
 Data: <&#128;&#234;&#188;&#221;&#246;           > 80 EA BC DD F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001E9714EFD50, 16 bytes long.
 Data: <@&#233;&#188;&#221;&#246;           > 40 E9 BC DD F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001E9714F0390, 16 bytes long.
 Data: <&#248;W &#221;&#246;           > F8 57 B9 DD F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001E9714EFCB0, 16 bytes long.
 Data: <&#216;W &#221;&#246;           > D8 57 B9 DD F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001E9714F0340, 16 bytes long.
 Data: <P  &#221;&#246;           > 50 04 B9 DD F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001E9714EF800, 16 bytes long.
 Data: <0  &#221;&#246;           > 30 04 B9 DD F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001E9714EF7B0, 16 bytes long.
 Data: <&#224;  &#221;&#246;           > E0 02 B9 DD F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001E9714F01B0, 16 bytes long.
 Data: <   &#221;&#246;           > 10 04 B9 DD F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001E9714EFA80, 16 bytes long.
 Data: <p  &#221;&#246;           > 70 04 B9 DD F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001E9714F00C0, 16 bytes long.
 Data: < &#192;&#183;&#221;&#246;           > 18 C0 B7 DD F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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