Task 38688751

Name test_518-GPUGRID_TEST_ATM_40STEP_20261023-36-40-RND8382_0
Workunit 31630074
Created 28 Oct 2026, 15:58:37 UTC
Sent 28 Oct 2026, 15:58:40 UTC
Report deadline 2 Nov 2026, 15:58:40 UTC
Received 28 Oct 2026, 16:24:37 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 653122
Run time 25 min 13 sec
CPU time 22 min 17 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 47,850.03 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 734.11 MB
Peak swap size 9.99 GB
Peak disk usage 3.76 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
17:00:24 (14240): wrapper (7.9.26016): starting
17:00:24 (14240): 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
17:00:25 (14240): Library/usr/bin/tar.exe exited; CPU time 0.000000
17:00:25 (14240): 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\10\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\10\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
17:24:05 (14240): C:/Windows/system32/cmd.exe exited; CPU time 1337.687500
17:24:05 (14240): 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: 28516963 bytes.
Dumping objects ->
{3835202} normal block at 0x000001EEC65ADA40, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835191} normal block at 0x000001EEC65AD5E0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835180} normal block at 0x000001EEC65AD340, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835169} normal block at 0x000001EEC65AD650, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835158} normal block at 0x000001EEC4764D60, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835127} normal block at 0x000001EEC65F6010, 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) : {3835114} normal block at 0x000001EEC475FAE0, 8 bytes long.
 Data: <  &#196;&#196;&#238;   > 00 00 C4 C4 EE 01 00 00 
{3833965} normal block at 0x000001EEC475F090, 8 bytes long.
 Data: < >e&#198;&#238;   > 10 3E 65 C6 EE 01 00 00 
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x000001EEC4760FA0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000001EEC47566E0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{298} normal block at 0x000001EEC4766280, 16 bytes long.
 Data: <&#248;Zv&#196;&#238;           > F8 5A 76 C4 EE 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001EEC4766A50, 16 bytes long.
 Data: <&#208;Zv&#196;&#238;           > D0 5A 76 C4 EE 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001EEC475DE70, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{295} normal block at 0x000001EEC4766730, 16 bytes long.
 Data: <&#168;Zv&#196;&#238;           > A8 5A 76 C4 EE 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001EEC4766AA0, 16 bytes long.
 Data: < Zv&#196;&#238;           > 80 5A 76 C4 EE 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001EEC4765C90, 16 bytes long.
 Data: <XZv&#196;&#238;           > 58 5A 76 C4 EE 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001EEC47663C0, 16 bytes long.
 Data: <0Zv&#196;&#238;           > 30 5A 76 C4 EE 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001EEC47649E0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{290} normal block at 0x000001EEC4765FB0, 16 bytes long.
 Data: < &#245;t&#196;&#238;           > 98 F5 74 C4 EE 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001EEC475E3B0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{288} normal block at 0x000001EEC47660A0, 16 bytes long.
 Data: <p&#245;t&#196;&#238;           > 70 F5 74 C4 EE 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001EEC4766230, 16 bytes long.
 Data: <H&#245;t&#196;&#238;           > 48 F5 74 C4 EE 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001EEC4766780, 16 bytes long.
 Data: < &#245;t&#196;&#238;           > 20 F5 74 C4 EE 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001EEC4765E20, 16 bytes long.
 Data: <&#248;&#244;t&#196;&#238;           > F8 F4 74 C4 EE 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001EEC4766370, 16 bytes long.
 Data: <&#208;&#244;t&#196;&#238;           > D0 F4 74 C4 EE 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001EEC47666E0, 16 bytes long.
 Data: <&#168;&#244;t&#196;&#238;           > A8 F4 74 C4 EE 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001EEC475DE10, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{280} normal block at 0x000001EEC4766140, 16 bytes long.
 Data: < &#244;t&#196;&#238;           > 80 F4 74 C4 EE 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001EEC474F480, 320 bytes long.
 Data: <@av&#196;&#238;    &#222;u&#196;&#238;   > 40 61 76 C4 EE 01 00 00 10 DE 75 C4 EE 01 00 00 
{278} normal block at 0x000001EEC47668C0, 16 bytes long.
 Data: < Zv&#196;&#238;           > 10 5A 76 C4 EE 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001EEC4766820, 16 bytes long.
 Data: <&#232;Yv&#196;&#238;           > E8 59 76 C4 EE 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001EEC475DDB0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{275} normal block at 0x000001EEC4766190, 16 bytes long.
 Data: <&#192;Yv&#196;&#238;           > C0 59 76 C4 EE 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001EEC475DBD0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{273} normal block at 0x000001EEC4766690, 16 bytes long.
 Data: < Yv&#196;&#238;           > 08 59 76 C4 EE 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001EEC47665A0, 16 bytes long.
 Data: <&#224;Xv&#196;&#238;           > E0 58 76 C4 EE 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001EEC47662D0, 16 bytes long.
 Data: <&#184;Xv&#196;&#238;           > B8 58 76 C4 EE 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001EEC4766640, 16 bytes long.
 Data: < Xv&#196;&#238;           > 90 58 76 C4 EE 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001EEC4766550, 16 bytes long.
 Data: <hXv&#196;&#238;           > 68 58 76 C4 EE 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001EEC475F540, 16 bytes long.
 Data: <@Xv&#196;&#238;           > 40 58 76 C4 EE 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001EEC475F7C0, 16 bytes long.
 Data: <&#208;Mv&#196;&#238;           > D0 4D 76 C4 EE 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001EEC4764DD0, 40 bytes long.
 Data: <&#192;&#247;u&#196;&#238;    `_&#198;&#238;   > C0 F7 75 C4 EE 01 00 00 10 60 5F C6 EE 01 00 00 
{264} normal block at 0x000001EEC475F360, 16 bytes long.
 Data: < Xv&#196;&#238;           > 20 58 76 C4 EE 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001EEC475F9A0, 16 bytes long.
 Data: <&#248;Wv&#196;&#238;           > F8 57 76 C4 EE 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001EEC475DF90, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{261} normal block at 0x000001EEC475F220, 16 bytes long.
 Data: <&#208;Wv&#196;&#238;           > D0 57 76 C4 EE 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001EEC47657D0, 992 bytes long.
 Data: < &#242;u&#196;&#238;    &#223;u&#196;&#238;   > 20 F2 75 C4 EE 01 00 00 90 DF 75 C4 EE 01 00 00 
{96} normal block at 0x000001EEC475E290, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{95} normal block at 0x000001EEC475F8B0, 16 bytes long.
 Data: <@Nv&#196;&#238;           > 40 4E 76 C4 EE 01 00 00 00 00 00 00 00 00 00 00 
{94} normal block at 0x000001EEC4764E40, 40 bytes long.
 Data: <&#176;&#248;u&#196;&#238;    &#226;u&#196;&#238;   > B0 F8 75 C4 EE 01 00 00 90 E2 75 C4 EE 01 00 00 
{73} normal block at 0x000001EEC475F860, 16 bytes long.
 Data: < &#234;7w&#247;           > 80 EA 37 77 F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001EEC475FCC0, 16 bytes long.
 Data: <@&#233;7w&#247;           > 40 E9 37 77 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001EEC475EF50, 16 bytes long.
 Data: <&#248;W4w&#247;           > F8 57 34 77 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001EEC475FC70, 16 bytes long.
 Data: <&#216;W4w&#247;           > D8 57 34 77 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001EEC475F810, 16 bytes long.
 Data: <P 4w&#247;           > 50 04 34 77 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001EEC475EEB0, 16 bytes long.
 Data: <0 4w&#247;           > 30 04 34 77 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001EEC475F270, 16 bytes long.
 Data: <&#224; 4w&#247;           > E0 02 34 77 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001EEC475F770, 16 bytes long.
 Data: <  4w&#247;           > 10 04 34 77 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001EEC475F720, 16 bytes long.
 Data: <p 4w&#247;           > 70 04 34 77 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001EEC475FD10, 16 bytes long.
 Data: < &#192;2w&#247;           > 18 C0 32 77 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra