Task 38655588

Name test_582-GPUGRID_TEST_ATM_4STEP_20261023-1-4-RND9956_0
Workunit 31599341
Created 24 Oct 2026, 9:43:19 UTC
Sent 24 Oct 2026, 9:43:24 UTC
Report deadline 29 Oct 2026, 9:43:24 UTC
Received 24 Oct 2026, 10:28:16 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 654878
Run time 43 min 19 sec
CPU time 41 min 46 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 109,325.87 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 754.11 MB
Peak swap size 19.28 GB
Peak disk usage 3.02 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
16:45:55 (43152): wrapper (7.9.26016): starting
16:45:55 (43152): 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
16:45:57 (43152): Library/usr/bin/tar.exe exited; CPU time 0.015625
16:45:57 (43152): 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\13\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\13\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
17:27:46 (43152): C:/Windows/system32/cmd.exe exited; CPU time 2506.859375
17:27:46 (43152): 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: 107994013 bytes.
Dumping objects ->
{3835349} normal block at 0x000001F0056C0C30, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835338} normal block at 0x000001F0056C1100, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835327} normal block at 0x000001F0056C11E0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835316} normal block at 0x000001F0056C0E60, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835305} normal block at 0x000001F0056C0DF0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835274} normal block at 0x000001F0057B76B0, 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) : {3835261} normal block at 0x000001F003A08110, 8 bytes long.
 Data: <  &#146; &#240;   > 00 00 92 03 F0 01 00 00 
{3833969} normal block at 0x000001F003A076C0, 8 bytes long.
 Data: <&#208;&#178;&#159; &#240;   > D0 B2 9F 03 F0 01 00 00 
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x000001F003A13950, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x000001F003A0E4A0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{300} normal block at 0x000001F003A155C0, 16 bytes long.
 Data: < [&#161; &#240;           > 88 5B A1 03 F0 01 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000001F003A149E0, 16 bytes long.
 Data: <`[&#161; &#240;           > 60 5B A1 03 F0 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001F003A0CFC0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{297} normal block at 0x000001F003A15250, 16 bytes long.
 Data: <8[&#161; &#240;           > 38 5B A1 03 F0 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001F003A15480, 16 bytes long.
 Data: < [&#161; &#240;           > 10 5B A1 03 F0 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001F003A15020, 16 bytes long.
 Data: <&#232;Z&#161; &#240;           > E8 5A A1 03 F0 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001F003A14940, 16 bytes long.
 Data: <&#192;Z&#161; &#240;           > C0 5A A1 03 F0 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001F003A0EC30, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{292} normal block at 0x000001F003A14F30, 16 bytes long.
 Data: <8&#228;&#160; &#240;           > 38 E4 A0 03 F0 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001F003A0C240, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{290} normal block at 0x000001F003A14EE0, 16 bytes long.
 Data: < &#228;&#160; &#240;           > 10 E4 A0 03 F0 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001F003A15430, 16 bytes long.
 Data: <&#232;&#227;&#160; &#240;           > E8 E3 A0 03 F0 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001F003A15070, 16 bytes long.
 Data: <&#192;&#227;&#160; &#240;           > C0 E3 A0 03 F0 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001F003A15390, 16 bytes long.
 Data: < &#227;&#160; &#240;           > 98 E3 A0 03 F0 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001F003A14E90, 16 bytes long.
 Data: <p&#227;&#160; &#240;           > 70 E3 A0 03 F0 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001F003A15660, 16 bytes long.
 Data: <H&#227;&#160; &#240;           > 48 E3 A0 03 F0 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001F003A0D020, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{282} normal block at 0x000001F003A14DA0, 16 bytes long.
 Data: < &#227;&#160; &#240;           > 20 E3 A0 03 F0 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001F003A0E320, 320 bytes long.
 Data: <&#160;M&#161; &#240;    &#208;&#160; &#240;   > A0 4D A1 03 F0 01 00 00 20 D0 A0 03 F0 01 00 00 
{280} normal block at 0x000001F003A148A0, 16 bytes long.
 Data: <&#160;Z&#161; &#240;           > A0 5A A1 03 F0 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001F003A14D00, 16 bytes long.
 Data: <xZ&#161; &#240;           > 78 5A A1 03 F0 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001F003A0C660, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{277} normal block at 0x000001F003A153E0, 16 bytes long.
 Data: <PZ&#161; &#240;           > 50 5A A1 03 F0 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001F003A0C1E0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{275} normal block at 0x000001F003A152A0, 16 bytes long.
 Data: < Y&#161; &#240;           > 98 59 A1 03 F0 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001F003A14CB0, 16 bytes long.
 Data: <pY&#161; &#240;           > 70 59 A1 03 F0 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001F003A157F0, 16 bytes long.
 Data: <HY&#161; &#240;           > 48 59 A1 03 F0 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001F003A14A80, 16 bytes long.
 Data: < Y&#161; &#240;           > 20 59 A1 03 F0 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001F003A15700, 16 bytes long.
 Data: <&#248;X&#161; &#240;           > F8 58 A1 03 F0 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001F003A157A0, 16 bytes long.
 Data: <&#208;X&#161; &#240;           > D0 58 A1 03 F0 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001F003A15200, 16 bytes long.
 Data: < &#233;&#160; &#240;           > 90 E9 A0 03 F0 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001F003A0E990, 40 bytes long.
 Data: < R&#161; &#240;   &#176;v{ &#240;   > 00 52 A1 03 F0 01 00 00 B0 76 7B 05 F0 01 00 00 
{266} normal block at 0x000001F003A14FD0, 16 bytes long.
 Data: <&#176;X&#161; &#240;           > B0 58 A1 03 F0 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001F003A15750, 16 bytes long.
 Data: < X&#161; &#240;           > 88 58 A1 03 F0 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001F003A0C720, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{263} normal block at 0x000001F003A14C10, 16 bytes long.
 Data: <`X&#161; &#240;           > 60 58 A1 03 F0 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001F003A15860, 992 bytes long.
 Data: < L&#161; &#240;    &#199;&#160; &#240;   > 10 4C A1 03 F0 01 00 00 20 C7 A0 03 F0 01 00 00 
{98} normal block at 0x000001F003A0C900, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{97} normal block at 0x000001F003A078F0, 16 bytes long.
 Data: <p&#234;&#160; &#240;           > 70 EA A0 03 F0 01 00 00 00 00 00 00 00 00 00 00 
{96} normal block at 0x000001F003A0EA70, 40 bytes long.
 Data: <&#240;x&#160; &#240;    &#201;&#160; &#240;   > F0 78 A0 03 F0 01 00 00 00 C9 A0 03 F0 01 00 00 
{75} normal block at 0x000001F003A079E0, 16 bytes long.
 Data: < &#234;Z&#223;&#247;           > 80 EA 5A DF F7 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x000001F003A078A0, 16 bytes long.
 Data: <@&#233;Z&#223;&#247;           > 40 E9 5A DF F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000001F003A07D00, 16 bytes long.
 Data: <&#248;WW&#223;&#247;           > F8 57 57 DF F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001F003A07D50, 16 bytes long.
 Data: <&#216;WW&#223;&#247;           > D8 57 57 DF F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001F003A07530, 16 bytes long.
 Data: <P W&#223;&#247;           > 50 04 57 DF F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001F003A07670, 16 bytes long.
 Data: <0 W&#223;&#247;           > 30 04 57 DF F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001F003A07620, 16 bytes long.
 Data: <&#224; W&#223;&#247;           > E0 02 57 DF F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001F003A07850, 16 bytes long.
 Data: <  W&#223;&#247;           > 10 04 57 DF F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001F003A07800, 16 bytes long.
 Data: <p W&#223;&#247;           > 70 04 57 DF F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001F003A080C0, 16 bytes long.
 Data: < &#192;U&#223;&#247;           > 18 C0 55 DF F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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