Task 38661890

Name test_1599-GPUGRID_TEST_ATM_2STEP_20261024-1-2-RND1934_0
Workunit 31605264
Created 24 Oct 2026, 16:28:08 UTC
Sent 24 Oct 2026, 16:37:40 UTC
Report deadline 29 Oct 2026, 16:37:40 UTC
Received 24 Oct 2026, 23:18:46 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 652004
Run time 25 min 19 sec
CPU time 23 min 47 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 48,740.91 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 739.29 MB
Peak swap size 13.02 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
11:36:33 (24412): wrapper (7.9.26016): starting
11:36:33 (24412): 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
11:36:34 (24412): Library/usr/bin/tar.exe exited; CPU time 0.015625
11:36:34 (24412): 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
12:00:50 (24412): C:/Windows/system32/cmd.exe exited; CPU time 1427.796875
12:00:50 (24412): 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: 8353655 bytes.
Dumping objects ->
{3835258} normal block at 0x000001ABCFDD4520, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835247} normal block at 0x000001ABCFDD4B40, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835236} normal block at 0x000001ABCFDD4AD0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835225} normal block at 0x000001ABCFDD44B0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835214} normal block at 0x000001ABCFDD48A0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835183} normal block at 0x000001ABD1B93DE0, 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) : {3835169} normal block at 0x000001ABCFDCEA30, 8 bytes long.
 Data: <  +&#208;&#171;   > 00 00 2B D0 AB 01 00 00 
{3833955} normal block at 0x000001ABCFDCEF30, 8 bytes long.
 Data: <@&#176;&#223;&#207;&#171;   > 40 B0 DF CF AB 01 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x000001ABCFDD1130, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001ABCFDC6990, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{293} normal block at 0x000001ABCFDD64A0, 16 bytes long.
 Data: <HU&#221;&#207;&#171;           > 48 55 DD CF AB 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001ABCFDD56E0, 16 bytes long.
 Data: < U&#221;&#207;&#171;           > 20 55 DD CF AB 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001ABCFDCF800, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{290} normal block at 0x000001ABCFDD58C0, 16 bytes long.
 Data: <&#248;T&#221;&#207;&#171;           > F8 54 DD CF AB 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001ABCFDD5DC0, 16 bytes long.
 Data: <&#208;T&#221;&#207;&#171;           > D0 54 DD CF AB 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001ABCFDD5C80, 16 bytes long.
 Data: <&#168;T&#221;&#207;&#171;           > A8 54 DD CF AB 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001ABCFDD6400, 16 bytes long.
 Data: < T&#221;&#207;&#171;           > 80 54 DD CF AB 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001ABCFDD47C0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{285} normal block at 0x000001ABCFDD6310, 16 bytes long.
 Data: < &#142;&#220;&#207;&#171;           > 88 8E DC CF AB 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001ABCFDCF500, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{283} normal block at 0x000001ABCFDD6180, 16 bytes long.
 Data: <`&#142;&#220;&#207;&#171;           > 60 8E DC CF AB 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001ABCFDD5FA0, 16 bytes long.
 Data: <8&#142;&#220;&#207;&#171;           > 38 8E DC CF AB 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001ABCFDD63B0, 16 bytes long.
 Data: < &#142;&#220;&#207;&#171;           > 10 8E DC CF AB 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001ABCFDD65E0, 16 bytes long.
 Data: <&#232; &#220;&#207;&#171;           > E8 8D DC CF AB 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001ABCFDD6090, 16 bytes long.
 Data: <&#192; &#220;&#207;&#171;           > C0 8D DC CF AB 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001ABCFDD6040, 16 bytes long.
 Data: <  &#220;&#207;&#171;           > 98 8D DC CF AB 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001ABCFDCF6E0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{275} normal block at 0x000001ABCFDD5F00, 16 bytes long.
 Data: <p &#220;&#207;&#171;           > 70 8D DC CF AB 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001ABCFDC8D70, 320 bytes long.
 Data: < _&#221;&#207;&#171;   &#224;&#246;&#220;&#207;&#171;   > 00 5F DD CF AB 01 00 00 E0 F6 DC CF AB 01 00 00 
{273} normal block at 0x000001ABCFDD5AA0, 16 bytes long.
 Data: <`T&#221;&#207;&#171;           > 60 54 DD CF AB 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001ABCFDD5E60, 16 bytes long.
 Data: <8T&#221;&#207;&#171;           > 38 54 DD CF AB 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001ABCFDCF8C0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{270} normal block at 0x000001ABCFDD5AF0, 16 bytes long.
 Data: < T&#221;&#207;&#171;           > 10 54 DD CF AB 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001ABCFDCF9E0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{268} normal block at 0x000001ABCFDD6360, 16 bytes long.
 Data: <XS&#221;&#207;&#171;           > 58 53 DD CF AB 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001ABCFDD64F0, 16 bytes long.
 Data: <0S&#221;&#207;&#171;           > 30 53 DD CF AB 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001ABCFDD6450, 16 bytes long.
 Data: < S&#221;&#207;&#171;           > 08 53 DD CF AB 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001ABCFDD5CD0, 16 bytes long.
 Data: <&#224;R&#221;&#207;&#171;           > E0 52 DD CF AB 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001ABCFDD57D0, 16 bytes long.
 Data: <&#184;R&#221;&#207;&#171;           > B8 52 DD CF AB 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001ABCFDCE4E0, 16 bytes long.
 Data: < R&#221;&#207;&#171;           > 90 52 DD CF AB 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001ABCFDCE490, 16 bytes long.
 Data: < I&#221;&#207;&#171;           > 10 49 DD CF AB 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001ABCFDD4910, 40 bytes long.
 Data: < &#228;&#220;&#207;&#171;   &#224;=&#185;&#209;&#171;   > 90 E4 DC CF AB 01 00 00 E0 3D B9 D1 AB 01 00 00 
{259} normal block at 0x000001ABCFDCEC60, 16 bytes long.
 Data: <pR&#221;&#207;&#171;           > 70 52 DD CF AB 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001ABCFDCE800, 16 bytes long.
 Data: <HR&#221;&#207;&#171;           > 48 52 DD CF AB 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001ABCFDCF680, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{256} normal block at 0x000001ABCFDCF0C0, 16 bytes long.
 Data: < R&#221;&#207;&#171;           > 20 52 DD CF AB 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001ABCFDD5220, 992 bytes long.
 Data: <&#192;&#240;&#220;&#207;&#171;    &#246;&#220;&#207;&#171;   > C0 F0 DC CF AB 01 00 00 80 F6 DC CF AB 01 00 00 
{91} normal block at 0x000001ABCFDD03A0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{90} normal block at 0x000001ABCFDCEB70, 16 bytes long.
 Data: <p&#227;&#220;&#207;&#171;           > 70 E3 DC CF AB 01 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x000001ABCFDCE370, 40 bytes long.
 Data: <p&#235;&#220;&#207;&#171;   &#160; &#221;&#207;&#171;   > 70 EB DC CF AB 01 00 00 A0 03 DD CF AB 01 00 00 
{68} normal block at 0x000001ABCFDCF110, 16 bytes long.
 Data: < &#234; &#133;&#247;           > 80 EA 02 85 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001ABCFDCF2A0, 16 bytes long.
 Data: <@&#233; &#133;&#247;           > 40 E9 02 85 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001ABCFDCED00, 16 bytes long.
 Data: <&#248;W&#255;&#132;&#247;           > F8 57 FF 84 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001ABCFDCEC10, 16 bytes long.
 Data: <&#216;W&#255;&#132;&#247;           > D8 57 FF 84 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001ABCFDCE9E0, 16 bytes long.
 Data: <P &#255;&#132;&#247;           > 50 04 FF 84 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001ABCFDCE8A0, 16 bytes long.
 Data: <0 &#255;&#132;&#247;           > 30 04 FF 84 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001ABCFDCE990, 16 bytes long.
 Data: <&#224; &#255;&#132;&#247;           > E0 02 FF 84 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001ABCFDCED50, 16 bytes long.
 Data: <  &#255;&#132;&#247;           > 10 04 FF 84 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001ABCFDCE760, 16 bytes long.
 Data: <p &#255;&#132;&#247;           > 70 04 FF 84 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001ABCFDCF070, 16 bytes long.
 Data: < &#192;&#253;&#132;&#247;           > 18 C0 FD 84 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra