Task 38688221

Name test_270-GPUGRID_TEST_ATM_40STEP_20261023-18-40-RND8481_0
Workunit 31629581
Created 28 Oct 2026, 12:28:33 UTC
Sent 28 Oct 2026, 12:28:35 UTC
Report deadline 2 Nov 2026, 12:28:35 UTC
Received 28 Oct 2026, 13:15:56 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 550864
Run time 46 min 7 sec
CPU time 43 min 55 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 5,030.17 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 652.92 MB
Peak swap size 3.69 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
08:29:54 (7656): wrapper (7.9.26016): starting
08:29:54 (7656): 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
08:30:06 (7656): Library/usr/bin/tar.exe exited; CPU time 0.062500
08:30:06 (7656): 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 'P:\BOINC\data\slots\5\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 'P:\BOINC\data\slots\5\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
09:15:31 (7656): C:/Windows/system32/cmd.exe exited; CPU time 2635.703125
09:15:31 (7656): called boinc_finish(0)
0 bytes in 0 Free Blocks.
176 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: 37432667 bytes.
Dumping objects ->
{3835191} normal block at 0x0000020CEB6477F0, 48 bytes long.
 Data: <PATH=P:\BOINC\da> 50 41 54 48 3D 50 3A 5C 42 4F 49 4E 43 5C 64 61 
{3835180} normal block at 0x0000020CED0D4FC0, 32 bytes long.
 Data: <HOME=P:\BOINC\da> 48 4F 4D 45 3D 50 3A 5C 42 4F 49 4E 43 5C 64 61 
{3835169} normal block at 0x0000020CED0D6040, 32 bytes long.
 Data: <TMP=P:\BOINC\dat> 54 4D 50 3D 50 3A 5C 42 4F 49 4E 43 5C 64 61 74 
{3835158} normal block at 0x0000020CED0D4F60, 32 bytes long.
 Data: <TEMP=P:\BOINC\da> 54 45 4D 50 3D 50 3A 5C 42 4F 49 4E 43 5C 64 61 
{3835147} normal block at 0x0000020CED0D66A0, 32 bytes long.
 Data: <TMPDIR=P:\BOINC\> 54 4D 50 44 49 52 3D 50 3A 5C 42 4F 49 4E 43 5C 
{3835116} normal block at 0x0000020CEB647E80, 48 bytes long.
 Data: <PATH=P:\BOINC\da> 50 41 54 48 3D 50 3A 5C 42 4F 49 4E 43 5C 64 61 
..\api\boinc_api.cpp(309) : {3835103} normal block at 0x0000020CEB616950, 8 bytes long.
 Data: <  [&#235;    > 00 00 5B EB 0C 02 00 00 
{3833953} normal block at 0x0000020CEB616DB0, 8 bytes long.
 Data: < 5 &#237;    > 10 35 0E ED 0C 02 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x0000020CEB621420, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000020CEB6224A0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{292} normal block at 0x0000020CEB622A50, 16 bytes long.
 Data: <HNb&#235;            > 48 4E 62 EB 0C 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000020CEB622730, 16 bytes long.
 Data: < Nb&#235;            > 20 4E 62 EB 0C 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000020CEB61DA60, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{289} normal block at 0x0000020CEB6233B0, 16 bytes long.
 Data: <&#248;Mb&#235;            > F8 4D 62 EB 0C 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000020CEB623310, 16 bytes long.
 Data: <&#208;Mb&#235;            > D0 4D 62 EB 0C 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000020CEB6234A0, 16 bytes long.
 Data: <&#168;Mb&#235;            > A8 4D 62 EB 0C 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000020CEB623180, 16 bytes long.
 Data: < Mb&#235;            > 80 4D 62 EB 0C 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000020CEB61B770, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{284} normal block at 0x0000020CEB623130, 16 bytes long.
 Data: <8$b&#235;            > 38 24 62 EB 0C 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000020CEB61D5E0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{282} normal block at 0x0000020CEB622DC0, 16 bytes long.
 Data: < $b&#235;            > 10 24 62 EB 0C 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000020CEB623220, 16 bytes long.
 Data: <&#232;#b&#235;            > E8 23 62 EB 0C 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000020CEB622CD0, 16 bytes long.
 Data: <&#192;#b&#235;            > C0 23 62 EB 0C 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000020CEB622C30, 16 bytes long.
 Data: < #b&#235;            > 98 23 62 EB 0C 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000020CEB623270, 16 bytes long.
 Data: <p#b&#235;            > 70 23 62 EB 0C 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000020CEB622690, 16 bytes long.
 Data: <H#b&#235;            > 48 23 62 EB 0C 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000020CEB61CEC0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{274} normal block at 0x0000020CEB6228C0, 16 bytes long.
 Data: < #b&#235;            > 20 23 62 EB 0C 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000020CEB622320, 320 bytes long.
 Data: <&#192;(b&#235;    &#192;&#206;a&#235;    > C0 28 62 EB 0C 02 00 00 C0 CE 61 EB 0C 02 00 00 
{272} normal block at 0x0000020CEB6230E0, 16 bytes long.
 Data: <`Mb&#235;            > 60 4D 62 EB 0C 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000020CEB622870, 16 bytes long.
 Data: <8Mb&#235;            > 38 4D 62 EB 0C 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000020CEB61CFE0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{269} normal block at 0x0000020CEB623450, 16 bytes long.
 Data: < Mb&#235;            > 10 4D 62 EB 0C 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000020CEB61D2E0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{267} normal block at 0x0000020CEB622BE0, 16 bytes long.
 Data: <XLb&#235;            > 58 4C 62 EB 0C 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000020CEB622B40, 16 bytes long.
 Data: <0Lb&#235;            > 30 4C 62 EB 0C 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000020CEB623090, 16 bytes long.
 Data: < Lb&#235;            > 08 4C 62 EB 0C 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000020CEB622AA0, 16 bytes long.
 Data: <&#224;Kb&#235;            > E0 4B 62 EB 0C 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000020CEB622820, 16 bytes long.
 Data: <&#184;Kb&#235;            > B8 4B 62 EB 0C 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000020CEB623040, 16 bytes long.
 Data: < Kb&#235;            > 90 4B 62 EB 0C 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000020CEB622FF0, 16 bytes long.
 Data: <&#192;&#184;a&#235;            > C0 B8 61 EB 0C 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000020CEB61B8C0, 40 bytes long.
 Data: <&#240;/b&#235;     ~d&#235;    > F0 2F 62 EB 0C 02 00 00 80 7E 64 EB 0C 02 00 00 
{258} normal block at 0x0000020CEB622AF0, 16 bytes long.
 Data: <pKb&#235;            > 70 4B 62 EB 0C 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000020CEB622E60, 16 bytes long.
 Data: <HKb&#235;            > 48 4B 62 EB 0C 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000020CEB61D700, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{255} normal block at 0x0000020CEB622F00, 16 bytes long.
 Data: < Kb&#235;            > 20 4B 62 EB 0C 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000020CEB624B20, 992 bytes long.
 Data: < /b&#235;     &#215;a&#235;    > 00 2F 62 EB 0C 02 00 00 00 D7 61 EB 0C 02 00 00 
{90} normal block at 0x0000020CEB61D3A0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{89} normal block at 0x0000020CEB616B30, 16 bytes long.
 Data: < &#186;a&#235;            > 80 BA 61 EB 0C 02 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x0000020CEB61BA80, 40 bytes long.
 Data: <0ka&#235;    &#160;&#211;a&#235;    > 30 6B 61 EB 0C 02 00 00 A0 D3 61 EB 0C 02 00 00 
{67} normal block at 0x0000020CEB616900, 16 bytes long.
 Data: < &#234;[&#255;&#247;           > 80 EA 5B FF F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000020CEB6175D0, 16 bytes long.
 Data: <@&#233;[&#255;&#247;           > 40 E9 5B FF F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000020CEB616D10, 16 bytes long.
 Data: <&#248;WX&#255;&#247;           > F8 57 58 FF F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000020CEB616E00, 16 bytes long.
 Data: <&#216;WX&#255;&#247;           > D8 57 58 FF F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000020CEB616860, 16 bytes long.
 Data: <P X&#255;&#247;           > 50 04 58 FF F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000020CEB616CC0, 16 bytes long.
 Data: <0 X&#255;&#247;           > 30 04 58 FF F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000020CEB617710, 16 bytes long.
 Data: <&#224; X&#255;&#247;           > E0 02 58 FF F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000020CEB6176C0, 16 bytes long.
 Data: <  X&#255;&#247;           > 10 04 58 FF F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000020CEB617170, 16 bytes long.
 Data: <p X&#255;&#247;           > 70 04 58 FF F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000020CEB616F40, 16 bytes long.
 Data: < &#192;V&#255;&#247;           > 18 C0 56 FF F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra