Task 38694941

Name test_995-GPUGRID_TEST_ATM_40STEP_20261023-22-40-RND6891_0
Workunit 31635669
Created 31 Oct 2026, 4:22:24 UTC
Sent 31 Oct 2026, 4:22:33 UTC
Report deadline 5 Nov 2026, 4:22:33 UTC
Received 31 Oct 2026, 5:29:19 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 632144
Run time 49 min 3 sec
CPU time 47 min 35 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 29,149.23 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 736.25 MB
Peak swap size 6.92 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
21:40:13 (42728): wrapper (7.9.26016): starting
21:40:13 (42728): 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
21:40:14 (42728): Library/usr/bin/tar.exe exited; CPU time 0.015625
21:40:14 (42728): 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\2\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\2\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
22:28:33 (42728): C:/Windows/system32/cmd.exe exited; CPU time 2855.968750
22:28:33 (42728): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 95588477 bytes.
Dumping objects ->
{3835638} normal block at 0x000001DCA3EFF980, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835627} normal block at 0x000001DCA3EFF210, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835616} normal block at 0x000001DCA3EFFD00, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835605} normal block at 0x000001DCA3EFEFE0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835594} normal block at 0x000001DCA3EFFB40, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835563} normal block at 0x000001DCA5C068A0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835552} normal block at 0x000001DCA5B91060, 102 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) : {3835549} normal block at 0x000001DCA3ECCA40, 8 bytes long.
 Data: <  &#164;&#165;&#220;   > 00 00 A4 A5 DC 01 00 00 
{3834742} normal block at 0x000001DCA5B90E50, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833987} normal block at 0x000001DCA3ECC180, 8 bytes long.
 Data: < {&#192;&#165;&#220;   > 00 7B C0 A5 DC 01 00 00 
..\zip\boinc_zip.cpp(122) : {325} normal block at 0x000001DCA3ED1030, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{310} normal block at 0x000001DCA3EC8C50, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{309} normal block at 0x000001DCA3ED7FA0, 16 bytes long.
 Data: <&#248;&#139;&#237;&#163;&#220;           > F8 8B ED A3 DC 01 00 00 00 00 00 00 00 00 00 00 
{308} normal block at 0x000001DCA3ED82C0, 16 bytes long.
 Data: <&#208;&#139;&#237;&#163;&#220;           > D0 8B ED A3 DC 01 00 00 00 00 00 00 00 00 00 00 
{307} normal block at 0x000001DCA3ED40E0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{306} normal block at 0x000001DCA3ED7F50, 16 bytes long.
 Data: <&#168;&#139;&#237;&#163;&#220;           > A8 8B ED A3 DC 01 00 00 00 00 00 00 00 00 00 00 
{305} normal block at 0x000001DCA3ED7C30, 16 bytes long.
 Data: < &#139;&#237;&#163;&#220;           > 80 8B ED A3 DC 01 00 00 00 00 00 00 00 00 00 00 
{304} normal block at 0x000001DCA3ED8590, 16 bytes long.
 Data: <X&#139;&#237;&#163;&#220;           > 58 8B ED A3 DC 01 00 00 00 00 00 00 00 00 00 00 
{303} normal block at 0x000001DCA3ED7F00, 16 bytes long.
 Data: <0&#139;&#237;&#163;&#220;           > 30 8B ED A3 DC 01 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x000001DCA3ED5E90, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{301} normal block at 0x000001DCA3ED7BE0, 16 bytes long.
 Data: < 4&#237;&#163;&#220;           > 18 34 ED A3 DC 01 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000001DCA3ED36C0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{299} normal block at 0x000001DCA3ED7A00, 16 bytes long.
 Data: <&#240;3&#237;&#163;&#220;           > F0 33 ED A3 DC 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001DCA3ED8270, 16 bytes long.
 Data: <&#200;3&#237;&#163;&#220;           > C8 33 ED A3 DC 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001DCA3ED7B40, 16 bytes long.
 Data: <&#160;3&#237;&#163;&#220;           > A0 33 ED A3 DC 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001DCA3ED8220, 16 bytes long.
 Data: <x3&#237;&#163;&#220;           > 78 33 ED A3 DC 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001DCA3ED79B0, 16 bytes long.
 Data: <P3&#237;&#163;&#220;           > 50 33 ED A3 DC 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001DCA3ED8130, 16 bytes long.
 Data: <(3&#237;&#163;&#220;           > 28 33 ED A3 DC 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001DCA3ED43E0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{291} normal block at 0x000001DCA3ED7EB0, 16 bytes long.
 Data: < 3&#237;&#163;&#220;           > 00 33 ED A3 DC 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001DCA3ED3300, 320 bytes long.
 Data: <&#176;~&#237;&#163;&#220;   &#224;C&#237;&#163;&#220;   > B0 7E ED A3 DC 01 00 00 E0 43 ED A3 DC 01 00 00 
{289} normal block at 0x000001DCA3ED81D0, 16 bytes long.
 Data: < &#139;&#237;&#163;&#220;           > 10 8B ED A3 DC 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001DCA3ED83B0, 16 bytes long.
 Data: <&#232;&#138;&#237;&#163;&#220;           > E8 8A ED A3 DC 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001DCA3ED3C00, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{286} normal block at 0x000001DCA3ED80E0, 16 bytes long.
 Data: <&#192;&#138;&#237;&#163;&#220;           > C0 8A ED A3 DC 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001DCA3ED4380, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{284} normal block at 0x000001DCA3ED8540, 16 bytes long.
 Data: < &#138;&#237;&#163;&#220;           > 08 8A ED A3 DC 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001DCA3ED8630, 16 bytes long.
 Data: <&#224;&#137;&#237;&#163;&#220;           > E0 89 ED A3 DC 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001DCA3ED7960, 16 bytes long.
 Data: <&#184;&#137;&#237;&#163;&#220;           > B8 89 ED A3 DC 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001DCA3ED86D0, 16 bytes long.
 Data: < &#137;&#237;&#163;&#220;           > 90 89 ED A3 DC 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001DCA3ED7FF0, 16 bytes long.
 Data: <h&#137;&#237;&#163;&#220;           > 68 89 ED A3 DC 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001DCA3ED84F0, 16 bytes long.
 Data: <@&#137;&#237;&#163;&#220;           > 40 89 ED A3 DC 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001DCA3ED8860, 16 bytes long.
 Data: <&#224;_&#237;&#163;&#220;           > E0 5F ED A3 DC 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001DCA3ED5FE0, 40 bytes long.
 Data: <` &#237;&#163;&#220;   &#160;h&#192;&#165;&#220;   > 60 88 ED A3 DC 01 00 00 A0 68 C0 A5 DC 01 00 00 
{275} normal block at 0x000001DCA3ED7910, 16 bytes long.
 Data: < &#137;&#237;&#163;&#220;           > 20 89 ED A3 DC 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001DCA3ED8180, 16 bytes long.
 Data: <&#248; &#237;&#163;&#220;           > F8 88 ED A3 DC 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001DCA3ED39C0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{272} normal block at 0x000001DCA3ED8810, 16 bytes long.
 Data: <&#208; &#237;&#163;&#220;           > D0 88 ED A3 DC 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001DCA3ED88D0, 992 bytes long.
 Data: <  &#237;&#163;&#220;   &#192;9&#237;&#163;&#220;   > 10 88 ED A3 DC 01 00 00 C0 39 ED A3 DC 01 00 00 
{107} normal block at 0x000001DCA3ED3AE0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{106} normal block at 0x000001DCA3ECC950, 16 bytes long.
 Data: < e&#237;&#163;&#220;           > 20 65 ED A3 DC 01 00 00 00 00 00 00 00 00 00 00 
{105} normal block at 0x000001DCA3ED6520, 40 bytes long.
 Data: <P&#201;&#236;&#163;&#220;   &#224;:&#237;&#163;&#220;   > 50 C9 EC A3 DC 01 00 00 E0 3A ED A3 DC 01 00 00 
{84} normal block at 0x000001DCA3ECBF50, 16 bytes long.
 Data: < &#234;.&#245;&#246;           > 80 EA 2E F5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{83} normal block at 0x000001DCA3ECCD60, 16 bytes long.
 Data: <@&#233;.&#245;&#246;           > 40 E9 2E F5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{82} normal block at 0x000001DCA3ECC900, 16 bytes long.
 Data: <&#248;W+&#245;&#246;           > F8 57 2B F5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{81} normal block at 0x000001DCA3ECC400, 16 bytes long.
 Data: <&#216;W+&#245;&#246;           > D8 57 2B F5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{80} normal block at 0x000001DCA3ECC3B0, 16 bytes long.
 Data: <P +&#245;&#246;           > 50 04 2B F5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{79} normal block at 0x000001DCA3ECC270, 16 bytes long.
 Data: <0 +&#245;&#246;           > 30 04 2B F5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{78} normal block at 0x000001DCA3ECC220, 16 bytes long.
 Data: <&#224; +&#245;&#246;           > E0 02 2B F5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{77} normal block at 0x000001DCA3ECC1D0, 16 bytes long.
 Data: <  +&#245;&#246;           > 10 04 2B F5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{76} normal block at 0x000001DCA3ECBFA0, 16 bytes long.
 Data: <p +&#245;&#246;           > 70 04 2B F5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x000001DCA3ECC0E0, 16 bytes long.
 Data: < &#192;)&#245;&#246;           > 18 C0 29 F5 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra