Task 38676243

Name test_98-GPUGRID_TEST_ATM_40STEP_20261023-15-40-RND2255_0
Workunit 31618171
Created 26 Oct 2026, 10:43:17 UTC
Sent 26 Oct 2026, 10:43:19 UTC
Report deadline 31 Oct 2026, 10:43:19 UTC
Received 26 Oct 2026, 13:15:33 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 645421
Run time 2 hours 31 min 33 sec
CPU time 2 hours 28 min 46 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 1,390.04 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 677.50 MB
Peak swap size 5.19 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
03:42:46 (20464): wrapper (7.9.26016): starting
03:42:46 (20464): 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
03:42:48 (20464): Library/usr/bin/tar.exe exited; CPU time 0.015625
03:42:48 (20464): 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\12\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\12\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
06:13:03 (20464): C:/Windows/system32/cmd.exe exited; CPU time 8926.390625
06:13:03 (20464): 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: 150776471 bytes.
Dumping objects ->
{3835203} normal block at 0x000001881564C490, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835192} normal block at 0x00000188139F4750, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835181} normal block at 0x00000188139F46E0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835170} normal block at 0x00000188139F4A60, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835159} normal block at 0x00000188139F4590, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835128} normal block at 0x0000018815694130, 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) : {3835115} normal block at 0x00000188139EF8E0, 8 bytes long.
 Data: <  W     > 00 00 57 15 88 01 00 00 
{3833963} normal block at 0x00000188139EFBB0, 8 bytes long.
 Data: < 6o     > 80 36 6F 15 88 01 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x00000188139F0580, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x00000188139E6270, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x00000188139F5880, 16 bytes long.
 Data: <(S&#159;             > 28 53 9F 13 88 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000188139F5DD0, 16 bytes long.
 Data: < S&#159;             > 00 53 9F 13 88 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000188139EE8A0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x00000188139F5B50, 16 bytes long.
 Data: <&#216;R&#159;             > D8 52 9F 13 88 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000188139F5D80, 16 bytes long.
 Data: <&#176;R&#159;             > B0 52 9F 13 88 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000188139F5830, 16 bytes long.
 Data: < R&#159;             > 88 52 9F 13 88 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000188139F59C0, 16 bytes long.
 Data: <`R&#159;             > 60 52 9F 13 88 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000188139F4AD0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x00000188139F57E0, 16 bytes long.
 Data: <8&#142;&#158;             > 38 8E 9E 13 88 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000188139EEA20, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x00000188139F5790, 16 bytes long.
 Data: < &#142;&#158;             > 10 8E 9E 13 88 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000188139F5EC0, 16 bytes long.
 Data: <&#232; &#158;             > E8 8D 9E 13 88 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000188139F5740, 16 bytes long.
 Data: <&#192; &#158;             > C0 8D 9E 13 88 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000188139F54C0, 16 bytes long.
 Data: <  &#158;             > 98 8D 9E 13 88 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000188139F6050, 16 bytes long.
 Data: <p &#158;             > 70 8D 9E 13 88 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000188139F55B0, 16 bytes long.
 Data: <H &#158;             > 48 8D 9E 13 88 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000188139EE840, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x00000188139F5F10, 16 bytes long.
 Data: <  &#158;             > 20 8D 9E 13 88 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000188139E8D20, 320 bytes long.
 Data: < _&#159;     @&#232;&#158;     > 10 5F 9F 13 88 01 00 00 40 E8 9E 13 88 01 00 00 
{277} normal block at 0x00000188139F5470, 16 bytes long.
 Data: <@R&#159;             > 40 52 9F 13 88 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000188139F5D30, 16 bytes long.
 Data: < R&#159;             > 18 52 9F 13 88 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000188139EEF60, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x00000188139F5B00, 16 bytes long.
 Data: <&#240;Q&#159;             > F0 51 9F 13 88 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000188139EEF00, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x00000188139F5E70, 16 bytes long.
 Data: <8Q&#159;             > 38 51 9F 13 88 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000188139F58D0, 16 bytes long.
 Data: < Q&#159;             > 10 51 9F 13 88 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000188139F56F0, 16 bytes long.
 Data: <&#232;P&#159;             > E8 50 9F 13 88 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000188139F6140, 16 bytes long.
 Data: <&#192;P&#159;             > C0 50 9F 13 88 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000188139F6280, 16 bytes long.
 Data: < P&#159;             > 98 50 9F 13 88 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000188139EFB60, 16 bytes long.
 Data: <pP&#159;             > 70 50 9F 13 88 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000188139EFB10, 16 bytes long.
 Data: < E&#159;             > 20 45 9F 13 88 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000188139F4520, 40 bytes long.
 Data: < &#251;&#158;     0Ai     > 10 FB 9E 13 88 01 00 00 30 41 69 15 88 01 00 00 
{263} normal block at 0x00000188139EFAC0, 16 bytes long.
 Data: <PP&#159;             > 50 50 9F 13 88 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000188139F0150, 16 bytes long.
 Data: <(P&#159;             > 28 50 9F 13 88 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000188139EEA80, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x00000188139EFA20, 16 bytes long.
 Data: < P&#159;             > 00 50 9F 13 88 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000188139F5000, 992 bytes long.
 Data: < &#250;&#158;      &#234;&#158;     > 20 FA 9E 13 88 01 00 00 80 EA 9E 13 88 01 00 00 
{95} normal block at 0x00000188139EE7E0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x00000188139EFE30, 16 bytes long.
 Data: <&#176;&#210;              > B0 D2 9D 13 88 01 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x00000188139DD2B0, 40 bytes long.
 Data: <0&#254;&#158;     &#224;&#231;&#158;     > 30 FE 9E 13 88 01 00 00 E0 E7 9E 13 88 01 00 00 
{72} normal block at 0x00000188139EFDE0, 16 bytes long.
 Data: < &#234;&#145;&#188;&#246;           > 80 EA 91 BC F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x00000188139EFC50, 16 bytes long.
 Data: <@&#233;&#145;&#188;&#246;           > 40 E9 91 BC F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000188139EFD90, 16 bytes long.
 Data: <&#248;W&#142;&#188;&#246;           > F8 57 8E BC F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000188139EF6B0, 16 bytes long.
 Data: <&#216;W&#142;&#188;&#246;           > D8 57 8E BC F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000188139EF890, 16 bytes long.
 Data: <P &#142;&#188;&#246;           > 50 04 8E BC F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000188139F0060, 16 bytes long.
 Data: <0 &#142;&#188;&#246;           > 30 04 8E BC F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000188139F01F0, 16 bytes long.
 Data: <&#224; &#142;&#188;&#246;           > E0 02 8E BC F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000188139EF520, 16 bytes long.
 Data: <  &#142;&#188;&#246;           > 10 04 8E BC F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000188139F0100, 16 bytes long.
 Data: <p &#142;&#188;&#246;           > 70 04 8E BC F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000188139EFCF0, 16 bytes long.
 Data: < &#192;&#140;&#188;&#246;           > 18 C0 8C BC F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra