Task 38694933

Name test_730-GPUGRID_TEST_ATM_40STEP_20261023-27-40-RND2421_0
Workunit 31635661
Created 31 Oct 2026, 4:11:19 UTC
Sent 31 Oct 2026, 4:11:33 UTC
Report deadline 5 Nov 2026, 4:11:33 UTC
Received 31 Oct 2026, 7:41:52 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 654967
Run time 53 min 18 sec
CPU time 52 min 30 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 9,332.26 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 674.19 MB
Peak swap size 6.83 GB
Peak disk usage 4.03 GB

Stderr output

<core_client_version>7.24.1</core_client_version>
<![CDATA[
<stderr_txt>
06:47:19 (3560): wrapper (7.9.26016): starting
06:47:19 (3560): 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
06:47:20 (3560): Library/usr/bin/tar.exe exited; CPU time 0.000000
06:47:20 (3560): 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 'D:\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 'D:\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
07:39:56 (3560): C:/Windows/system32/cmd.exe exited; CPU time 3150.812500
07:39:56 (3560): called boinc_finish(0)
0 bytes in 0 Free Blocks.
656 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: 36898619 bytes.
Dumping objects ->
{3835313} normal block at 0x000001FB68946A60, 48 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835302} normal block at 0x000001FB68947550, 48 bytes long.
 Data: <HOME=D:\ProgramD> 48 4F 4D 45 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835291} normal block at 0x000001FB689468A0, 48 bytes long.
 Data: <TMP=D:\ProgramDa> 54 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835280} normal block at 0x000001FB66E0B1D0, 48 bytes long.
 Data: <TEMP=D:\ProgramD> 54 45 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835269} normal block at 0x000001FB66E0B630, 48 bytes long.
 Data: <TMPDIR=D:\Progra> 54 4D 50 44 49 52 3D 44 3A 5C 50 72 6F 67 72 61 
{3835238} normal block at 0x000001FB688EB720, 64 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835227} normal block at 0x000001FB66E09E30, 200 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) : {3835224} normal block at 0x000001FB66E06C50, 8 bytes long.
 Data: <  &#221;f&#251;   > 00 00 DD 66 FB 01 00 00 
{3834581} normal block at 0x000001FB66E095B0, 200 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833947} normal block at 0x000001FB66E064D0, 8 bytes long.
 Data: <&#192;j h&#251;   > C0 6A 88 68 FB 01 00 00 
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x000001FB66E110E0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001FB66DF5C50, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{289} normal block at 0x000001FB66E12120, 16 bytes long.
 Data: <&#216;5&#225;f&#251;           > D8 35 E1 66 FB 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001FB66E12260, 16 bytes long.
 Data: <&#176;5&#225;f&#251;           > B0 35 E1 66 FB 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001FB66E0CE70, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{286} normal block at 0x000001FB66E12300, 16 bytes long.
 Data: < 5&#225;f&#251;           > 88 35 E1 66 FB 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001FB66E12B70, 16 bytes long.
 Data: <`5&#225;f&#251;           > 60 35 E1 66 FB 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001FB66E12080, 16 bytes long.
 Data: <85&#225;f&#251;           > 38 35 E1 66 FB 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001FB66E12030, 16 bytes long.
 Data: < 5&#225;f&#251;           > 10 35 E1 66 FB 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001FB66E0B320, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{281} normal block at 0x000001FB66E128A0, 16 bytes long.
 Data: <&#232;[&#223;f&#251;           > E8 5B DF 66 FB 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001FB66E0C4B0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{279} normal block at 0x000001FB66E11EF0, 16 bytes long.
 Data: <&#192;[&#223;f&#251;           > C0 5B DF 66 FB 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001FB66E12E40, 16 bytes long.
 Data: < [&#223;f&#251;           > 98 5B DF 66 FB 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001FB66E12D00, 16 bytes long.
 Data: <p[&#223;f&#251;           > 70 5B DF 66 FB 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001FB66E12350, 16 bytes long.
 Data: <H[&#223;f&#251;           > 48 5B DF 66 FB 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001FB66E12DF0, 16 bytes long.
 Data: < [&#223;f&#251;           > 20 5B DF 66 FB 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001FB66E11FE0, 16 bytes long.
 Data: <&#248;Z&#223;f&#251;           > F8 5A DF 66 FB 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001FB66E0CB10, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{271} normal block at 0x000001FB66E12210, 16 bytes long.
 Data: <&#208;Z&#223;f&#251;           > D0 5A DF 66 FB 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001FB66DF5AD0, 320 bytes long.
 Data: < "&#225;f&#251;    &#203;&#224;f&#251;   > 10 22 E1 66 FB 01 00 00 10 CB E0 66 FB 01 00 00 
{269} normal block at 0x000001FB66E12AD0, 16 bytes long.
 Data: <&#240;4&#225;f&#251;           > F0 34 E1 66 FB 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001FB66E12A80, 16 bytes long.
 Data: <&#200;4&#225;f&#251;           > C8 34 E1 66 FB 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001FB66E0CDB0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{266} normal block at 0x000001FB66E129E0, 16 bytes long.
 Data: <&#160;4&#225;f&#251;           > A0 34 E1 66 FB 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001FB66E0D050, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{264} normal block at 0x000001FB66E123A0, 16 bytes long.
 Data: <&#232;3&#225;f&#251;           > E8 33 E1 66 FB 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001FB66E12CB0, 16 bytes long.
 Data: <&#192;3&#225;f&#251;           > C0 33 E1 66 FB 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001FB66E12850, 16 bytes long.
 Data: < 3&#225;f&#251;           > 98 33 E1 66 FB 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001FB66E122B0, 16 bytes long.
 Data: <p3&#225;f&#251;           > 70 33 E1 66 FB 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001FB66E12670, 16 bytes long.
 Data: <H3&#225;f&#251;           > 48 33 E1 66 FB 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001FB66E11F90, 16 bytes long.
 Data: < 3&#225;f&#251;           > 20 33 E1 66 FB 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001FB66E12DA0, 16 bytes long.
 Data: <P&#181;&#224;f&#251;           > 50 B5 E0 66 FB 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001FB66E0B550, 40 bytes long.
 Data: <&#160;-&#225;f&#251;    &#183;&#142;h&#251;   > A0 2D E1 66 FB 01 00 00 20 B7 8E 68 FB 01 00 00 
{255} normal block at 0x000001FB66E12800, 16 bytes long.
 Data: < 3&#225;f&#251;           > 00 33 E1 66 FB 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001FB66E12440, 16 bytes long.
 Data: <&#216;2&#225;f&#251;           > D8 32 E1 66 FB 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001FB66E0C9F0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{252} normal block at 0x000001FB66E121C0, 16 bytes long.
 Data: <&#176;2&#225;f&#251;           > B0 32 E1 66 FB 01 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x000001FB66E132B0, 992 bytes long.
 Data: <&#192;!&#225;f&#251;   &#240;&#201;&#224;f&#251;   > C0 21 E1 66 FB 01 00 00 F0 C9 E0 66 FB 01 00 00 
{87} normal block at 0x000001FB66E0CBD0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{86} normal block at 0x000001FB66E07060, 16 bytes long.
 Data: < &#183;&#224;f&#251;           > 10 B7 E0 66 FB 01 00 00 00 00 00 00 00 00 00 00 
{85} normal block at 0x000001FB66E0B710, 40 bytes long.
 Data: <`p&#224;f&#251;   &#208;&#203;&#224;f&#251;   > 60 70 E0 66 FB 01 00 00 D0 CB E0 66 FB 01 00 00 
{64} normal block at 0x000001FB66E06AC0, 16 bytes long.
 Data: < &#234;  &#247;           > 80 EA 01 1A F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001FB66E06390, 16 bytes long.
 Data: <@&#233;  &#247;           > 40 E9 01 1A F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001FB66E062F0, 16 bytes long.
 Data: <&#248;W&#254; &#247;           > F8 57 FE 19 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001FB66E06CF0, 16 bytes long.
 Data: <&#216;W&#254; &#247;           > D8 57 FE 19 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001FB66E06C00, 16 bytes long.
 Data: <P &#254; &#247;           > 50 04 FE 19 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001FB66E06A70, 16 bytes long.
 Data: <0 &#254; &#247;           > 30 04 FE 19 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001FB66E07010, 16 bytes long.
 Data: <&#224; &#254; &#247;           > E0 02 FE 19 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001FB66E06E30, 16 bytes long.
 Data: <  &#254; &#247;           > 10 04 FE 19 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001FB66E06750, 16 bytes long.
 Data: <p &#254; &#247;           > 70 04 FE 19 F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000001FB66E06CA0, 16 bytes long.
 Data: < &#192;&#252; &#247;           > 18 C0 FC 19 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra