Task 38686770

Name test_263-GPUGRID_TEST_ATM_40STEP_20261023-13-40-RND3083_1
Workunit 31618869
Created 28 Oct 2026, 4:18:53 UTC
Sent 28 Oct 2026, 4:19:00 UTC
Report deadline 2 Nov 2026, 4:19:00 UTC
Received 28 Oct 2026, 5:24:41 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 644440
Run time 1 hours 2 min 17 sec
CPU time 1 hours 2 min 17 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 8,090.66 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 741.20 MB
Peak swap size 12.89 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
00:20:51 (35552): wrapper (7.9.26016): starting
00:20:51 (35552): 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
00:20:52 (35552): Library/usr/bin/tar.exe exited; CPU time 0.046875
00:20:52 (35552): 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\32\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\32\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
01:23:58 (35552): C:/Windows/system32/cmd.exe exited; CPU time 3737.078125
01:23:58 (35552): 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: 107600209 bytes.
Dumping objects ->
{3835512} normal block at 0x000002725E95F0F0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835501} normal block at 0x000002725CD46460, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835490} normal block at 0x000002725CD463F0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835479} normal block at 0x000002725CD461C0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835468} normal block at 0x000002725CD46380, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835437} normal block at 0x000002725E9AA7D0, 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) : {3835424} normal block at 0x000002725CD40460, 8 bytes long.
 Data: <  &#203;\r   > 00 00 CB 5C 72 02 00 00 
{3833965} normal block at 0x000002725CD40140, 8 bytes long.
 Data: <P&#201;&#155;^r   > 50 C9 9B 5E 72 02 00 00 
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x000002725CD37B10, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000002725CD38070, 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 0x000002725CD47910, 16 bytes long.
 Data: < ~&#212;\r           > 88 7E D4 5C 72 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000002725CD46F60, 16 bytes long.
 Data: <`~&#212;\r           > 60 7E D4 5C 72 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000002725CD42850, 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 0x000002725CD47820, 16 bytes long.
 Data: <8~&#212;\r           > 38 7E D4 5C 72 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002725CD479B0, 16 bytes long.
 Data: < ~&#212;\r           > 10 7E D4 5C 72 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002725CD46DD0, 16 bytes long.
 Data: <&#232;}&#212;\r           > E8 7D D4 5C 72 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002725CD47410, 16 bytes long.
 Data: <&#192;}&#212;\r           > C0 7D D4 5C 72 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002725CD45F90, 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 0x000002725CD47AA0, 16 bytes long.
 Data: <X&#196;&#210;\r           > 58 C4 D2 5C 72 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002725CD41E90, 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 0x000002725CD46E70, 16 bytes long.
 Data: <0&#196;&#210;\r           > 30 C4 D2 5C 72 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002725CD477D0, 16 bytes long.
 Data: < &#196;&#210;\r           > 08 C4 D2 5C 72 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002725CD476E0, 16 bytes long.
 Data: <&#224;&#195;&#210;\r           > E0 C3 D2 5C 72 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002725CD47780, 16 bytes long.
 Data: <&#184;&#195;&#210;\r           > B8 C3 D2 5C 72 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002725CD47190, 16 bytes long.
 Data: < &#195;&#210;\r           > 90 C3 D2 5C 72 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002725CD47370, 16 bytes long.
 Data: <h&#195;&#210;\r           > 68 C3 D2 5C 72 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002725CD41D10, 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 0x000002725CD46D80, 16 bytes long.
 Data: <@&#195;&#210;\r           > 40 C3 D2 5C 72 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002725CD2C340, 320 bytes long.
 Data: < m&#212;\r     &#212;\r   > 80 6D D4 5C 72 02 00 00 10 1D D4 5C 72 02 00 00 
{278} normal block at 0x000002725CD470A0, 16 bytes long.
 Data: <&#160;}&#212;\r           > A0 7D D4 5C 72 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002725CD46E20, 16 bytes long.
 Data: <x}&#212;\r           > 78 7D D4 5C 72 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002725CD420D0, 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 0x000002725CD47960, 16 bytes long.
 Data: <P}&#212;\r           > 50 7D D4 5C 72 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002725CD426D0, 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 0x000002725CD47320, 16 bytes long.
 Data: < |&#212;\r           > 98 7C D4 5C 72 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002725CD472D0, 16 bytes long.
 Data: <p|&#212;\r           > 70 7C D4 5C 72 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002725CD47050, 16 bytes long.
 Data: <H|&#212;\r           > 48 7C D4 5C 72 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002725CD47AF0, 16 bytes long.
 Data: < |&#212;\r           > 20 7C D4 5C 72 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002725CD473C0, 16 bytes long.
 Data: <&#248;{&#212;\r           > F8 7B D4 5C 72 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002725CD47A50, 16 bytes long.
 Data: <&#208;{&#212;\r           > D0 7B D4 5C 72 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002725CD474B0, 16 bytes long.
 Data: <&#224;`&#212;\r           > E0 60 D4 5C 72 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002725CD460E0, 40 bytes long.
 Data: <&#176;t&#212;\r   &#208;&#167;&#154;^r   > B0 74 D4 5C 72 02 00 00 D0 A7 9A 5E 72 02 00 00 
{264} normal block at 0x000002725CD47A00, 16 bytes long.
 Data: <&#176;{&#212;\r           > B0 7B D4 5C 72 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002725CD47000, 16 bytes long.
 Data: < {&#212;\r           > 88 7B D4 5C 72 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002725CD42A90, 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 0x000002725CD47730, 16 bytes long.
 Data: <`{&#212;\r           > 60 7B D4 5C 72 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002725CD47B60, 992 bytes long.
 Data: <0w&#212;\r    *&#212;\r   > 30 77 D4 5C 72 02 00 00 90 2A D4 5C 72 02 00 00 
{96} normal block at 0x000002725CD424F0, 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 0x000002725CD3FE20, 16 bytes long.
 Data: <&#176;&#208;&#210;\r           > B0 D0 D2 5C 72 02 00 00 00 00 00 00 00 00 00 00 
{94} normal block at 0x000002725CD2D0B0, 40 bytes long.
 Data: < &#254;&#211;\r   &#240;$&#212;\r   > 20 FE D3 5C 72 02 00 00 F0 24 D4 5C 72 02 00 00 
{73} normal block at 0x000002725CD3FC90, 16 bytes long.
 Data: < &#234;&#253;&#225;&#246;           > 80 EA FD E1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000002725CD40640, 16 bytes long.
 Data: <@&#233;&#253;&#225;&#246;           > 40 E9 FD E1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000002725CD3FCE0, 16 bytes long.
 Data: <&#248;W&#250;&#225;&#246;           > F8 57 FA E1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002725CD405F0, 16 bytes long.
 Data: <&#216;W&#250;&#225;&#246;           > D8 57 FA E1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002725CD3FEC0, 16 bytes long.
 Data: <P &#250;&#225;&#246;           > 50 04 FA E1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002725CD40050, 16 bytes long.
 Data: <0 &#250;&#225;&#246;           > 30 04 FA E1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002725CD3FE70, 16 bytes long.
 Data: <&#224; &#250;&#225;&#246;           > E0 02 FA E1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002725CD40410, 16 bytes long.
 Data: <  &#250;&#225;&#246;           > 10 04 FA E1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002725CD3FD80, 16 bytes long.
 Data: <p &#250;&#225;&#246;           > 70 04 FA E1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002725CD403C0, 16 bytes long.
 Data: < &#192;&#248;&#225;&#246;           > 18 C0 F8 E1 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra