Task 38684108

Name test_688-GPUGRID_TEST_ATM_40STEP_20261023-33-40-RND5708_0
Workunit 31625632
Created 27 Oct 2026, 14:44:18 UTC
Sent 27 Oct 2026, 14:44:28 UTC
Report deadline 1 Nov 2026, 14:44:28 UTC
Received 27 Oct 2026, 15:58:09 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 601046
Run time 27 min 57 sec
CPU time 24 min 47 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 35,585.07 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 703.64 MB
Peak swap size 8.49 GB
Peak disk usage 3.60 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
11:30:42 (20928): wrapper (7.9.26016): starting
11:30:42 (20928): 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
11:30:43 (20928): Library/usr/bin/tar.exe exited; CPU time 0.000000
11:30:43 (20928): 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\12\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\12\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
11:57:08 (20928): C:/Windows/system32/cmd.exe exited; CPU time 1487.875000
11:57:08 (20928): called boinc_finish(0)
0 bytes in 0 Free Blocks.
462 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: 30823497 bytes.
Dumping objects ->
{3835236} normal block at 0x000001D0472C4F30, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835225} normal block at 0x000001D0472C4EC0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835214} normal block at 0x000001D0472C5010, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835203} normal block at 0x000001D0472C4DE0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835192} normal block at 0x000001D0472C4D00, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835161} normal block at 0x000001D049019880, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835150} normal block at 0x000001D04902E520, 103 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) : {3835147} normal block at 0x000001D0472BF3B0, 8 bytes long.
 Data: <  %G&#208;   > 00 00 25 47 D0 01 00 00 
{3834543} normal block at 0x000001D04902E890, 103 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833959} normal block at 0x000001D0472BF2C0, 8 bytes long.
 Data: <&#192;&#217;*G&#208;   > C0 D9 2A 47 D0 01 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001D0472C15B0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001D0472B6FE0, 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 0x000001D0472C6400, 16 bytes long.
 Data: <&#200;i,G&#208;           > C8 69 2C 47 D0 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001D0472C5A50, 16 bytes long.
 Data: <&#160;i,G&#208;           > A0 69 2C 47 D0 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001D0472BFDE0, 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 0x000001D0472C5A00, 16 bytes long.
 Data: <xi,G&#208;           > 78 69 2C 47 D0 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001D0472C6590, 16 bytes long.
 Data: <Pi,G&#208;           > 50 69 2C 47 D0 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001D0472C6540, 16 bytes long.
 Data: <(i,G&#208;           > 28 69 2C 47 D0 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001D0472C5960, 16 bytes long.
 Data: < i,G&#208;           > 00 69 2C 47 D0 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001D0472C5160, 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 0x000001D0472C5B40, 16 bytes long.
 Data: <&#216;&#232;+G&#208;           > D8 E8 2B 47 D0 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001D0472C0140, 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 0x000001D0472C5910, 16 bytes long.
 Data: <&#176;&#232;+G&#208;           > B0 E8 2B 47 D0 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001D0472C5C80, 16 bytes long.
 Data: < &#232;+G&#208;           > 88 E8 2B 47 D0 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001D0472C5AA0, 16 bytes long.
 Data: <`&#232;+G&#208;           > 60 E8 2B 47 D0 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001D0472C5780, 16 bytes long.
 Data: <8&#232;+G&#208;           > 38 E8 2B 47 D0 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001D0472C60E0, 16 bytes long.
 Data: < &#232;+G&#208;           > 10 E8 2B 47 D0 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001D0472C58C0, 16 bytes long.
 Data: <&#232;&#231;+G&#208;           > E8 E7 2B 47 D0 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001D0472C01A0, 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 0x000001D0472C5870, 16 bytes long.
 Data: <&#192;&#231;+G&#208;           > C0 E7 2B 47 D0 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001D0472BE7C0, 320 bytes long.
 Data: <pX,G&#208;   &#160; ,G&#208;   > 70 58 2C 47 D0 01 00 00 A0 01 2C 47 D0 01 00 00 
{275} normal block at 0x000001D0472C5F50, 16 bytes long.
 Data: <&#224;h,G&#208;           > E0 68 2C 47 D0 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001D0472C57D0, 16 bytes long.
 Data: <&#184;h,G&#208;           > B8 68 2C 47 D0 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001D0472C0920, 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 0x000001D0472C6360, 16 bytes long.
 Data: < h,G&#208;           > 90 68 2C 47 D0 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001D0472C07A0, 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 0x000001D0472C5D20, 16 bytes long.
 Data: <&#216;g,G&#208;           > D8 67 2C 47 D0 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001D0472C59B0, 16 bytes long.
 Data: <&#176;g,G&#208;           > B0 67 2C 47 D0 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001D0472C56E0, 16 bytes long.
 Data: < g,G&#208;           > 88 67 2C 47 D0 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001D0472C63B0, 16 bytes long.
 Data: <`g,G&#208;           > 60 67 2C 47 D0 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001D0472C5CD0, 16 bytes long.
 Data: <8g,G&#208;           > 38 67 2C 47 D0 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001D0472C6630, 16 bytes long.
 Data: < g,G&#208;           > 10 67 2C 47 D0 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001D0472C5820, 16 bytes long.
 Data: < L,G&#208;           > 90 4C 2C 47 D0 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001D0472C4C90, 40 bytes long.
 Data: < X,G&#208;      I&#208;   > 20 58 2C 47 D0 01 00 00 80 98 01 49 D0 01 00 00 
{261} normal block at 0x000001D0472C5EB0, 16 bytes long.
 Data: <&#240;f,G&#208;           > F0 66 2C 47 D0 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001D0472C6040, 16 bytes long.
 Data: <&#200;f,G&#208;           > C8 66 2C 47 D0 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001D0472C0860, 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 0x000001D0472C6310, 16 bytes long.
 Data: <&#160;f,G&#208;           > A0 66 2C 47 D0 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001D0472C66A0, 992 bytes long.
 Data: < c,G&#208;   ` ,G&#208;   > 10 63 2C 47 D0 01 00 00 60 08 2C 47 D0 01 00 00 
{93} normal block at 0x000001D0472C00E0, 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 0x000001D0472BEE10, 16 bytes long.
 Data: <&#224;&#229;*G&#208;           > E0 E5 2A 47 D0 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000001D0472AE5E0, 40 bytes long.
 Data: < &#238;+G&#208;   &#224; ,G&#208;   > 10 EE 2B 47 D0 01 00 00 E0 00 2C 47 D0 01 00 00 
{70} normal block at 0x000001D0472BEBE0, 16 bytes long.
 Data: < &#234;&#132; &#247;           > 80 EA 84 1D F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001D0472BF4F0, 16 bytes long.
 Data: <@&#233;&#132; &#247;           > 40 E9 84 1D F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001D0472BEE60, 16 bytes long.
 Data: <&#248;W  &#247;           > F8 57 81 1D F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001D0472BEC30, 16 bytes long.
 Data: <&#216;W  &#247;           > D8 57 81 1D F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001D0472BEB90, 16 bytes long.
 Data: <P   &#247;           > 50 04 81 1D F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001D0472BF220, 16 bytes long.
 Data: <0   &#247;           > 30 04 81 1D F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001D0472BF180, 16 bytes long.
 Data: <&#224;   &#247;           > E0 02 81 1D F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001D0472BF4A0, 16 bytes long.
 Data: <    &#247;           > 10 04 81 1D F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001D0472BF270, 16 bytes long.
 Data: <p   &#247;           > 70 04 81 1D F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001D0472BF360, 16 bytes long.
 Data: < &#192;  &#247;           > 18 C0 7F 1D F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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