Task 38666774

Name test_899-GPUGRID_TEST_ATM_40STEP_20261023-5-40-RND5593_0
Workunit 31609553
Created 25 Oct 2026, 4:43:22 UTC
Sent 25 Oct 2026, 5:03:29 UTC
Report deadline 30 Oct 2026, 5:03:29 UTC
Received 25 Oct 2026, 7:21:38 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 653456
Run time 46 min 9 sec
CPU time 40 min 52 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 18,251.30 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 818.27 MB
Peak swap size 9.24 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
23:36:56 (18416): wrapper (7.9.26016): starting
23:36:56 (18416): 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
23:36:58 (18416): Library/usr/bin/tar.exe exited; CPU time 0.015625
23:36:58 (18416): 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
00:21:05 (18416): C:/Windows/system32/cmd.exe exited; CPU time 2452.125000
00:21:05 (18416): 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: 88174553 bytes.
Dumping objects ->
{3835516} normal block at 0x000001C8DAA0AD90, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835505} normal block at 0x000001C8DAA0AE70, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835494} normal block at 0x000001C8DAA0B500, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835483} normal block at 0x000001C8DA9E5BF0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835472} normal block at 0x000001C8DA9E59C0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835441} normal block at 0x000001C8DC71B910, 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) : {3835428} normal block at 0x000001C8DA9DE360, 8 bytes long.
 Data: <  &#221;&#218;&#200;   > 00 00 DD DA C8 01 00 00 
{3833971} normal block at 0x000001C8DA9DDFA0, 8 bytes long.
 Data: <&#176;&#227;b&#220;&#200;   > B0 E3 62 DC C8 01 00 00 
..\zip\boinc_zip.cpp(122) : {317} normal block at 0x000001C8DA9E0300, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x000001C8DA9D05A0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{301} normal block at 0x000001C8DA9E6970, 16 bytes long.
 Data: <Hx&#158;&#218;&#200;           > 48 78 9E DA C8 01 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000001C8DA9E70A0, 16 bytes long.
 Data: < x&#158;&#218;&#200;           > 20 78 9E DA C8 01 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000001C8DA9E0C90, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{298} normal block at 0x000001C8DA9E6600, 16 bytes long.
 Data: <&#248;w&#158;&#218;&#200;           > F8 77 9E DA C8 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001C8DA9E65B0, 16 bytes long.
 Data: <&#208;w&#158;&#218;&#200;           > D0 77 9E DA C8 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001C8DA9E7320, 16 bytes long.
 Data: <&#168;w&#158;&#218;&#200;           > A8 77 9E DA C8 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001C8DA9E66A0, 16 bytes long.
 Data: < w&#158;&#218;&#200;           > 80 77 9E DA C8 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001C8DA9E5F00, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{293} normal block at 0x000001C8DA9E6CE0, 16 bytes long.
 Data: < 	 &#218;&#200;           > 88 09 9D DA C8 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001C8DA9E0DB0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{291} normal block at 0x000001C8DA9E6920, 16 bytes long.
 Data: <`	 &#218;&#200;           > 60 09 9D DA C8 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001C8DA9E7050, 16 bytes long.
 Data: <8	 &#218;&#200;           > 38 09 9D DA C8 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001C8DA9E7410, 16 bytes long.
 Data: < 	 &#218;&#200;           > 10 09 9D DA C8 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001C8DA9E6560, 16 bytes long.
 Data: <&#232;  &#218;&#200;           > E8 08 9D DA C8 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001C8DA9E74B0, 16 bytes long.
 Data: <&#192;  &#218;&#200;           > C0 08 9D DA C8 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001C8DA9E6F60, 16 bytes long.
 Data: <   &#218;&#200;           > 98 08 9D DA C8 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001C8DA9E1410, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{283} normal block at 0x000001C8DA9E67E0, 16 bytes long.
 Data: <p  &#218;&#200;           > 70 08 9D DA C8 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001C8DA9D0870, 320 bytes long.
 Data: <&#224;g&#158;&#218;&#200;     &#158;&#218;&#200;   > E0 67 9E DA C8 01 00 00 10 14 9E DA C8 01 00 00 
{281} normal block at 0x000001C8DA9E6F10, 16 bytes long.
 Data: <`w&#158;&#218;&#200;           > 60 77 9E DA C8 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001C8DA9E68D0, 16 bytes long.
 Data: <8w&#158;&#218;&#200;           > 38 77 9E DA C8 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001C8DA9E0690, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{278} normal block at 0x000001C8DA9E6790, 16 bytes long.
 Data: < w&#158;&#218;&#200;           > 10 77 9E DA C8 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001C8DA9E0D50, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{276} normal block at 0x000001C8DA9E7140, 16 bytes long.
 Data: <Xv&#158;&#218;&#200;           > 58 76 9E DA C8 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001C8DA9E7000, 16 bytes long.
 Data: <0v&#158;&#218;&#200;           > 30 76 9E DA C8 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001C8DA9E6BF0, 16 bytes long.
 Data: < v&#158;&#218;&#200;           > 08 76 9E DA C8 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001C8DA9E66F0, 16 bytes long.
 Data: <&#224;u&#158;&#218;&#200;           > E0 75 9E DA C8 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001C8DA9E6FB0, 16 bytes long.
 Data: <&#184;u&#158;&#218;&#200;           > B8 75 9E DA C8 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001C8DA9E73C0, 16 bytes long.
 Data: < u&#158;&#218;&#200;           > 90 75 9E DA C8 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001C8DA9E6880, 16 bytes long.
 Data: <&#208;\&#158;&#218;&#200;           > D0 5C 9E DA C8 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001C8DA9E5CD0, 40 bytes long.
 Data: < h&#158;&#218;&#200;    &#185;q&#220;&#200;   > 80 68 9E DA C8 01 00 00 10 B9 71 DC C8 01 00 00 
{267} normal block at 0x000001C8DA9E6E70, 16 bytes long.
 Data: <pu&#158;&#218;&#200;           > 70 75 9E DA C8 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001C8DA9E7370, 16 bytes long.
 Data: <Hu&#158;&#218;&#200;           > 48 75 9E DA C8 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001C8DA9E06F0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{264} normal block at 0x000001C8DA9E7460, 16 bytes long.
 Data: < u&#158;&#218;&#200;           > 20 75 9E DA C8 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001C8DA9E7520, 992 bytes long.
 Data: <`t&#158;&#218;&#200;   &#240; &#158;&#218;&#200;   > 60 74 9E DA C8 01 00 00 F0 06 9E DA C8 01 00 00 
{99} normal block at 0x000001C8DA9E0C30, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{98} normal block at 0x000001C8DA9DEBD0, 16 bytes long.
 Data: <&#176;]&#158;&#218;&#200;           > B0 5D 9E DA C8 01 00 00 00 00 00 00 00 00 00 00 
{97} normal block at 0x000001C8DA9E5DB0, 40 bytes long.
 Data: <&#208;&#235; &#218;&#200;   0 &#158;&#218;&#200;   > D0 EB 9D DA C8 01 00 00 30 0C 9E DA C8 01 00 00 
{76} normal block at 0x000001C8DA9DE4A0, 16 bytes long.
 Data: < &#234;&#225;t&#247;           > 80 EA E1 74 F7 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x000001C8DA9DEEF0, 16 bytes long.
 Data: <@&#233;&#225;t&#247;           > 40 E9 E1 74 F7 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x000001C8DA9DE1D0, 16 bytes long.
 Data: <&#248;W&#222;t&#247;           > F8 57 DE 74 F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000001C8DA9DEB80, 16 bytes long.
 Data: <&#216;W&#222;t&#247;           > D8 57 DE 74 F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001C8DA9DE2C0, 16 bytes long.
 Data: <P &#222;t&#247;           > 50 04 DE 74 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001C8DA9DE220, 16 bytes long.
 Data: <0 &#222;t&#247;           > 30 04 DE 74 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001C8DA9DE9F0, 16 bytes long.
 Data: <&#224; &#222;t&#247;           > E0 02 DE 74 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001C8DA9DE540, 16 bytes long.
 Data: <  &#222;t&#247;           > 10 04 DE 74 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001C8DA9DE130, 16 bytes long.
 Data: <p &#222;t&#247;           > 70 04 DE 74 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001C8DA9DEE00, 16 bytes long.
 Data: < &#192;&#220;t&#247;           > 18 C0 DC 74 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra