Task 38663322

Name test_931-GPUGRID_TEST_ATM_40STEP_20261023-1-40-RND4781_0
Workunit 31606537
Created 24 Oct 2026, 21:47:15 UTC
Sent 24 Oct 2026, 21:47:21 UTC
Report deadline 29 Oct 2026, 21:47:21 UTC
Received 24 Oct 2026, 22:51:27 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 611806
Run time 52 min 2 sec
CPU time 49 min 26 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 5,030.17 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 690.12 MB
Peak swap size 5.21 GB
Peak disk usage 3.78 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
16:59:10 (5912): wrapper (7.9.26016): starting
16:59:10 (5912): 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
16:59:11 (5912): Library/usr/bin/tar.exe exited; CPU time 0.000000
16:59:11 (5912): 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\15\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\15\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
17:49:57 (5912): C:/Windows/system32/cmd.exe exited; CPU time 2966.765625
17:49:57 (5912): 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: 57314047 bytes.
Dumping objects ->
{3835229} normal block at 0x00000249CD65DDF0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835218} normal block at 0x00000249CB9D5350, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835207} normal block at 0x00000249CB9D52E0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835196} normal block at 0x00000249CB9D5200, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835185} normal block at 0x00000249CB9D5190, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835154} normal block at 0x00000249CD6A47B0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835143} normal block at 0x00000249CD6BF3A0, 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) : {3835140} normal block at 0x00000249CB9CF0C0, 8 bytes long.
 Data: <  &#154;&#203;I   > 00 00 9A CB 49 02 00 00 
{3834541} normal block at 0x00000249CD6BF710, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833963} normal block at 0x00000249CB9CF5C0, 8 bytes long.
 Data: <&#224;H &#203;I   > E0 48 9D CB 49 02 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x00000249CB9D1540, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x00000249CB9C6DA0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x00000249CB9D6660, 16 bytes long.
 Data: <Xn &#203;I           > 58 6E 9D CB 49 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000249CB9D6610, 16 bytes long.
 Data: <0n &#203;I           > 30 6E 9D CB 49 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000249CB9D0ED0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x00000249CB9D5EE0, 16 bytes long.
 Data: < n &#203;I           > 08 6E 9D CB 49 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000249CB9D5D00, 16 bytes long.
 Data: <&#224;m &#203;I           > E0 6D 9D CB 49 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000249CB9D5E40, 16 bytes long.
 Data: <&#184;m &#203;I           > B8 6D 9D CB 49 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000249CB9D5C10, 16 bytes long.
 Data: < m &#203;I           > 90 6D 9D CB 49 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000249CB9D5660, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x00000249CB9D6250, 16 bytes long.
 Data: <&#184;&#147;&#156;&#203;I           > B8 93 9C CB 49 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000249CB9D0090, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x00000249CB9D62F0, 16 bytes long.
 Data: < &#147;&#156;&#203;I           > 90 93 9C CB 49 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000249CB9D6020, 16 bytes long.
 Data: <h&#147;&#156;&#203;I           > 68 93 9C CB 49 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000249CB9D6200, 16 bytes long.
 Data: <@&#147;&#156;&#203;I           > 40 93 9C CB 49 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000249CB9D6070, 16 bytes long.
 Data: < &#147;&#156;&#203;I           > 18 93 9C CB 49 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000249CB9D62A0, 16 bytes long.
 Data: <&#240;&#146;&#156;&#203;I           > F0 92 9C CB 49 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000249CB9D5CB0, 16 bytes long.
 Data: <&#200;&#146;&#156;&#203;I           > C8 92 9C CB 49 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000249CB9D0C30, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x00000249CB9D65C0, 16 bytes long.
 Data: <&#160;&#146;&#156;&#203;I           > A0 92 9C CB 49 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000249CB9C92A0, 320 bytes long.
 Data: <&#192;e &#203;I   0  &#203;I   > C0 65 9D CB 49 02 00 00 30 0C 9D CB 49 02 00 00 
{277} normal block at 0x00000249CB9D5FD0, 16 bytes long.
 Data: <pm &#203;I           > 70 6D 9D CB 49 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000249CB9D5DF0, 16 bytes long.
 Data: <Hm &#203;I           > 48 6D 9D CB 49 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000249CB9D0A50, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x00000249CB9D5C60, 16 bytes long.
 Data: < m &#203;I           > 20 6D 9D CB 49 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000249CB9D02D0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x00000249CB9D67A0, 16 bytes long.
 Data: <hl &#203;I           > 68 6C 9D CB 49 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000249CB9D6570, 16 bytes long.
 Data: <@l &#203;I           > 40 6C 9D CB 49 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000249CB9D6520, 16 bytes long.
 Data: < l &#203;I           > 18 6C 9D CB 49 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000249CB9D6A20, 16 bytes long.
 Data: <&#240;k &#203;I           > F0 6B 9D CB 49 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000249CB9D69D0, 16 bytes long.
 Data: <&#200;k &#203;I           > C8 6B 9D CB 49 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000249CB9D6AC0, 16 bytes long.
 Data: <&#160;k &#203;I           > A0 6B 9D CB 49 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000249CB9D61B0, 16 bytes long.
 Data: < U &#203;I           > 80 55 9D CB 49 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000249CB9D5580, 40 bytes long.
 Data: <&#176;a &#203;I   &#176;Gj&#205;I   > B0 61 9D CB 49 02 00 00 B0 47 6A CD 49 02 00 00 
{263} normal block at 0x00000249CB9D6980, 16 bytes long.
 Data: < k &#203;I           > 80 6B 9D CB 49 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000249CB9D6A70, 16 bytes long.
 Data: <Xk &#203;I           > 58 6B 9D CB 49 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000249CB9D0330, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x00000249CB9D67F0, 16 bytes long.
 Data: <0k &#203;I           > 30 6B 9D CB 49 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000249CB9D6B30, 992 bytes long.
 Data: <&#240;g &#203;I   0  &#203;I   > F0 67 9D CB 49 02 00 00 30 03 9D CB 49 02 00 00 
{95} normal block at 0x00000249CB9D07B0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x00000249CB9CFB10, 16 bytes long.
 Data: <`&#223;&#155;&#203;I           > 60 DF 9B CB 49 02 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x00000249CB9BDF60, 40 bytes long.
 Data: < &#251;&#156;&#203;I   &#176;  &#203;I   > 10 FB 9C CB 49 02 00 00 B0 07 9D CB 49 02 00 00 
{72} normal block at 0x00000249CB9CF750, 16 bytes long.
 Data: < &#234;&#182;&#178;&#246;           > 80 EA B6 B2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x00000249CB9CFF70, 16 bytes long.
 Data: <@&#233;&#182;&#178;&#246;           > 40 E9 B6 B2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000249CB9CFE30, 16 bytes long.
 Data: <&#248;W&#179;&#178;&#246;           > F8 57 B3 B2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000249CB9CFA20, 16 bytes long.
 Data: <&#216;W&#179;&#178;&#246;           > D8 57 B3 B2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000249CB9CF890, 16 bytes long.
 Data: <P &#179;&#178;&#246;           > 50 04 B3 B2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000249CB9CF020, 16 bytes long.
 Data: <0 &#179;&#178;&#246;           > 30 04 B3 B2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000249CB9CF9D0, 16 bytes long.
 Data: <&#224; &#179;&#178;&#246;           > E0 02 B3 B2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000249CB9CF390, 16 bytes long.
 Data: <  &#179;&#178;&#246;           > 10 04 B3 B2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000249CB9CF200, 16 bytes long.
 Data: <p &#179;&#178;&#246;           > 70 04 B3 B2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000249CB9CF480, 16 bytes long.
 Data: < &#192;&#177;&#178;&#246;           > 18 C0 B1 B2 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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