Task 38684157

Name test_904-GPUGRID_TEST_ATM_40STEP_20261023-37-40-RND2920_0
Workunit 31625678
Created 27 Oct 2026, 14:56:41 UTC
Sent 27 Oct 2026, 14:56:45 UTC
Report deadline 1 Nov 2026, 14:56:45 UTC
Received 27 Oct 2026, 17:02:54 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 641051
Run time 23 min 7 sec
CPU time 20 min 56 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 53,456.43 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 743.73 MB
Peak swap size 13.03 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
12:41:02 (33348): wrapper (7.9.26016): starting
12:41:02 (33348): 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
12:41:03 (33348): Library/usr/bin/tar.exe exited; CPU time 0.000000
12:41:03 (33348): 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\31\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\31\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
13:02:17 (33348): C:/Windows/system32/cmd.exe exited; CPU time 1256.984375
13:02:17 (33348): 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: 27071897 bytes.
Dumping objects ->
{3835197} normal block at 0x0000023E30D03BB0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835186} normal block at 0x0000023E30D03AD0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835175} normal block at 0x0000023E30D03A60, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835164} normal block at 0x0000023E30D03FA0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835153} normal block at 0x0000023E30D03B40, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835122} normal block at 0x0000023E32EC96E0, 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) : {3835109} normal block at 0x0000023E30CFE630, 8 bytes long.
 Data: <  &#190;0>   > 00 00 BE 30 3E 02 00 00 
{3833959} normal block at 0x0000023E30CFDAF0, 8 bytes long.
 Data: <0 &#242;2>   > 30 13 F2 32 3E 02 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x0000023E30CF5060, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000023E30CFFCE0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x0000023E30D04BE0, 16 bytes long.
 Data: < W&#208;0>           > 98 57 D0 30 3E 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000023E30D046E0, 16 bytes long.
 Data: <pW&#208;0>           > 70 57 D0 30 3E 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000023E30CFEAF0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x0000023E30D050E0, 16 bytes long.
 Data: <HW&#208;0>           > 48 57 D0 30 3E 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000023E30D05360, 16 bytes long.
 Data: < W&#208;0>           > 20 57 D0 30 3E 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000023E30D04E10, 16 bytes long.
 Data: <&#248;V&#208;0>           > F8 56 D0 30 3E 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000023E30D05310, 16 bytes long.
 Data: <&#208;V&#208;0>           > D0 56 D0 30 3E 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000023E30D03C90, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x0000023E30D05270, 16 bytes long.
 Data: <X&#224;&#206;0>           > 58 E0 CE 30 3E 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000023E30CFF030, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x0000023E30D04730, 16 bytes long.
 Data: <0&#224;&#206;0>           > 30 E0 CE 30 3E 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000023E30D048C0, 16 bytes long.
 Data: < &#224;&#206;0>           > 08 E0 CE 30 3E 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000023E30D04AA0, 16 bytes long.
 Data: <&#224;&#223;&#206;0>           > E0 DF CE 30 3E 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000023E30D05220, 16 bytes long.
 Data: <&#184;&#223;&#206;0>           > B8 DF CE 30 3E 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000023E30D044B0, 16 bytes long.
 Data: < &#223;&#206;0>           > 90 DF CE 30 3E 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000023E30D05400, 16 bytes long.
 Data: <h&#223;&#206;0>           > 68 DF CE 30 3E 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000023E30CFF090, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x0000023E30D05090, 16 bytes long.
 Data: <@&#223;&#206;0>           > 40 DF CE 30 3E 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000023E30CEDF40, 320 bytes long.
 Data: < P&#208;0>    &#240;&#207;0>   > 90 50 D0 30 3E 02 00 00 90 F0 CF 30 3E 02 00 00 
{275} normal block at 0x0000023E30D04FF0, 16 bytes long.
 Data: <&#176;V&#208;0>           > B0 56 D0 30 3E 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000023E30D051D0, 16 bytes long.
 Data: < V&#208;0>           > 88 56 D0 30 3E 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000023E30CFEE50, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x0000023E30D049B0, 16 bytes long.
 Data: <`V&#208;0>           > 60 56 D0 30 3E 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000023E30CFECD0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x0000023E30D04FA0, 16 bytes long.
 Data: <&#168;U&#208;0>           > A8 55 D0 30 3E 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000023E30D04F00, 16 bytes long.
 Data: < U&#208;0>           > 80 55 D0 30 3E 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000023E30D04B90, 16 bytes long.
 Data: <XU&#208;0>           > 58 55 D0 30 3E 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000023E30D04AF0, 16 bytes long.
 Data: <0U&#208;0>           > 30 55 D0 30 3E 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000023E30D04550, 16 bytes long.
 Data: < U&#208;0>           > 08 55 D0 30 3E 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000023E30D05040, 16 bytes long.
 Data: <&#224;T&#208;0>           > E0 54 D0 30 3E 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000023E30D04F50, 16 bytes long.
 Data: < <&#208;0>           > 20 3C D0 30 3E 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000023E30D03C20, 40 bytes long.
 Data: <PO&#208;0>   &#224;&#150;&#236;2>   > 50 4F D0 30 3E 02 00 00 E0 96 EC 32 3E 02 00 00 
{261} normal block at 0x0000023E30D04D70, 16 bytes long.
 Data: <&#192;T&#208;0>           > C0 54 D0 30 3E 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000023E30D04A50, 16 bytes long.
 Data: < T&#208;0>           > 98 54 D0 30 3E 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000023E30CFF210, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x0000023E30D052C0, 16 bytes long.
 Data: <pT&#208;0>           > 70 54 D0 30 3E 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000023E30D05470, 992 bytes long.
 Data: <&#192;R&#208;0>    &#242;&#207;0>   > C0 52 D0 30 3E 02 00 00 10 F2 CF 30 3E 02 00 00 
{93} normal block at 0x0000023E30CFEBB0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x0000023E30CFD9B0, 16 bytes long.
 Data: < &#194;&#206;0>           > 00 C2 CE 30 3E 02 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x0000023E30CEC200, 40 bytes long.
 Data: <&#176;&#217;&#207;0>   &#176;&#235;&#207;0>   > B0 D9 CF 30 3E 02 00 00 B0 EB CF 30 3E 02 00 00 
{70} normal block at 0x0000023E30CFDC30, 16 bytes long.
 Data: < &#234;! &#246;           > 80 EA 21 0B F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000023E30CFE3B0, 16 bytes long.
 Data: <@&#233;! &#246;           > 40 E9 21 0B F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000023E30CFDAA0, 16 bytes long.
 Data: <&#248;W  &#246;           > F8 57 1E 0B F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000023E30CFDFA0, 16 bytes long.
 Data: <&#216;W  &#246;           > D8 57 1E 0B F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000023E30CFDA50, 16 bytes long.
 Data: <P   &#246;           > 50 04 1E 0B F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000023E30CFDF50, 16 bytes long.
 Data: <0   &#246;           > 30 04 1E 0B F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000023E30CFE8B0, 16 bytes long.
 Data: <&#224;   &#246;           > E0 02 1E 0B F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000023E30CFE130, 16 bytes long.
 Data: <    &#246;           > 10 04 1E 0B F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000023E30CFE770, 16 bytes long.
 Data: <p   &#246;           > 70 04 1E 0B F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000023E30CFE590, 16 bytes long.
 Data: < &#192;  &#246;           > 18 C0 1C 0B F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra