Task 38699067

Name test_661-GPUGRID_TEST_ATM_40STEP_20261023-37-40-RND9669_0
Workunit 31639511
Created 3 Nov 2026, 12:53:36 UTC
Sent 3 Nov 2026, 12:53:41 UTC
Report deadline 8 Nov 2026, 12:53:41 UTC
Received 3 Nov 2026, 17:34:47 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 655048
Run time 1 hours 14 min 40 sec
CPU time 1 hours 9 min 27 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 6,878.75 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 659.48 MB
Peak swap size 2.30 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
17:20:57 (10968): wrapper (7.9.26016): starting
17:20:57 (10968): 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
17:21:00 (10968): Library/usr/bin/tar.exe exited; CPU time 0.000000
17:21:00 (10968): 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
18:33:44 (10968): C:/Windows/system32/cmd.exe exited; CPU time 4167.937500
18:33:44 (10968): 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: 49082519 bytes.
Dumping objects ->
{3835183} normal block at 0x000001E3703D69F0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835172} normal block at 0x000001E3703D70F0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835161} normal block at 0x000001E3703D6590, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835150} normal block at 0x000001E3703D67C0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835139} normal block at 0x000001E3703D6750, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835108} normal block at 0x000001E371E72050, 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) : {3835095} normal block at 0x000001E3703A5A40, 8 bytes long.
 Data: <  &#215;q&#227;   > 00 00 D7 71 E3 01 00 00 
{3833951} normal block at 0x000001E3703A6300, 8 bytes long.
 Data: <  &#237;q&#227;   > 00 20 ED 71 E3 01 00 00 
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x000001E3703B0C40, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001E3703B1B80, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{291} normal block at 0x000001E3703B27C0, 16 bytes long.
 Data: < 1;p&#227;           > 18 31 3B 70 E3 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001E3703B2450, 16 bytes long.
 Data: <&#240;0;p&#227;           > F0 30 3B 70 E3 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001E3703AC5E0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{288} normal block at 0x000001E3703B2590, 16 bytes long.
 Data: <&#200;0;p&#227;           > C8 30 3B 70 E3 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001E3703B2400, 16 bytes long.
 Data: <&#160;0;p&#227;           > A0 30 3B 70 E3 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001E3703B29F0, 16 bytes long.
 Data: <x0;p&#227;           > 78 30 3B 70 E3 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001E3703B2360, 16 bytes long.
 Data: <P0;p&#227;           > 50 30 3B 70 E3 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001E3703AA3C0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{283} normal block at 0x000001E3703B2AE0, 16 bytes long.
 Data: <  ;p&#227;           > 18 1B 3B 70 E3 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001E3703AC340, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{281} normal block at 0x000001E3703B24A0, 16 bytes long.
 Data: <&#240; ;p&#227;           > F0 1A 3B 70 E3 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001E3703B2310, 16 bytes long.
 Data: <&#200; ;p&#227;           > C8 1A 3B 70 E3 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001E3703B2270, 16 bytes long.
 Data: <&#160; ;p&#227;           > A0 1A 3B 70 E3 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001E3703B1F50, 16 bytes long.
 Data: <x ;p&#227;           > 78 1A 3B 70 E3 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001E3703B2040, 16 bytes long.
 Data: <P ;p&#227;           > 50 1A 3B 70 E3 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001E3703B29A0, 16 bytes long.
 Data: <( ;p&#227;           > 28 1A 3B 70 E3 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001E3703AC460, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{273} normal block at 0x000001E3703B1F00, 16 bytes long.
 Data: <  ;p&#227;           > 00 1A 3B 70 E3 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001E3703B1A00, 320 bytes long.
 Data: <  ;p&#227;   `&#196;:p&#227;   > 00 1F 3B 70 E3 01 00 00 60 C4 3A 70 E3 01 00 00 
{271} normal block at 0x000001E3703B2220, 16 bytes long.
 Data: <00;p&#227;           > 30 30 3B 70 E3 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001E3703B21D0, 16 bytes long.
 Data: < 0;p&#227;           > 08 30 3B 70 E3 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001E3703AC1C0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{268} normal block at 0x000001E3703B2180, 16 bytes long.
 Data: <&#224;/;p&#227;           > E0 2F 3B 70 E3 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001E3703ABFE0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{266} normal block at 0x000001E3703B20E0, 16 bytes long.
 Data: <(/;p&#227;           > 28 2F 3B 70 E3 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001E3703B1FF0, 16 bytes long.
 Data: < /;p&#227;           > 00 2F 3B 70 E3 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001E3703B2950, 16 bytes long.
 Data: <&#216;.;p&#227;           > D8 2E 3B 70 E3 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001E3703B2900, 16 bytes long.
 Data: <&#176;.;p&#227;           > B0 2E 3B 70 E3 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001E3703B1D70, 16 bytes long.
 Data: < .;p&#227;           > 88 2E 3B 70 E3 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001E3703B25E0, 16 bytes long.
 Data: <`.;p&#227;           > 60 2E 3B 70 E3 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001E3703B2090, 16 bytes long.
 Data: <@&#167;:p&#227;           > 40 A7 3A 70 E3 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001E3703AA740, 40 bytes long.
 Data: <  ;p&#227;   P &#231;q&#227;   > 90 20 3B 70 E3 01 00 00 50 20 E7 71 E3 01 00 00 
{257} normal block at 0x000001E3703B23B0, 16 bytes long.
 Data: <@.;p&#227;           > 40 2E 3B 70 E3 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001E3703B1EB0, 16 bytes long.
 Data: < .;p&#227;           > 18 2E 3B 70 E3 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001E3703AC640, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{254} normal block at 0x000001E3703B22C0, 16 bytes long.
 Data: <&#240;-;p&#227;           > F0 2D 3B 70 E3 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001E3703B2DF0, 992 bytes long.
 Data: <&#192;";p&#227;   @&#198;:p&#227;   > C0 22 3B 70 E3 01 00 00 40 C6 3A 70 E3 01 00 00 
{89} normal block at 0x000001E3703ABB60, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{88} normal block at 0x000001E3703A5CC0, 16 bytes long.
 Data: <p :p&#227;           > 70 A2 3A 70 E3 01 00 00 00 00 00 00 00 00 00 00 
{87} normal block at 0x000001E3703AA270, 40 bytes long.
 Data: <&#192;\:p&#227;   `&#187;:p&#227;   > C0 5C 3A 70 E3 01 00 00 60 BB 3A 70 E3 01 00 00 
{66} normal block at 0x000001E3703A5BD0, 16 bytes long.
 Data: < &#234;X&#216;&#247;           > 80 EA 58 D8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001E3703A5B30, 16 bytes long.
 Data: <@&#233;X&#216;&#247;           > 40 E9 58 D8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001E3703A55E0, 16 bytes long.
 Data: <&#248;WU&#216;&#247;           > F8 57 55 D8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001E3703A5F90, 16 bytes long.
 Data: <&#216;WU&#216;&#247;           > D8 57 55 D8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001E3703A6080, 16 bytes long.
 Data: <P U&#216;&#247;           > 50 04 55 D8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001E3703A5680, 16 bytes long.
 Data: <0 U&#216;&#247;           > 30 04 55 D8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001E3703A5C70, 16 bytes long.
 Data: <&#224; U&#216;&#247;           > E0 02 55 D8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001E3703A5540, 16 bytes long.
 Data: <  U&#216;&#247;           > 10 04 55 D8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001E3703A61C0, 16 bytes long.
 Data: <p U&#216;&#247;           > 70 04 55 D8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001E3703A5590, 16 bytes long.
 Data: < &#192;S&#216;&#247;           > 18 C0 53 D8 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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