Task 38695972

Name test_521-GPUGRID_TEST_ATM_40STEP_20261023-17-40-RND0259_0
Workunit 31636635
Created 31 Oct 2026, 17:41:46 UTC
Sent 31 Oct 2026, 17:41:49 UTC
Report deadline 5 Nov 2026, 17:41:49 UTC
Received 31 Oct 2026, 19:16:35 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 653745
Run time 1 hours 18 min 44 sec
CPU time 1 hours 9 min 13 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 34,102.83 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 693.32 MB
Peak swap size 3.97 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
18:59:20 (3360): wrapper (7.9.26016): starting
18:59:20 (3360): 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
18:59:22 (3360): Library/usr/bin/tar.exe exited; CPU time 0.000000
18:59:22 (3360): 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\0\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\0\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
20:15:58 (3360): C:/Windows/system32/cmd.exe exited; CPU time 4153.750000
20:15:58 (3360): called boinc_finish(0)
0 bytes in 0 Free Blocks.
576 bytes in 8 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: 61734947 bytes.
Dumping objects ->
{3835507} normal block at 0x000001E3351DC890, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835496} normal block at 0x000001E333734E20, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835485} normal block at 0x000001E333734CD0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835474} normal block at 0x000001E333734E90, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835463} normal block at 0x000001E333734B80, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835432} normal block at 0x000001E3352240C0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835421} normal block at 0x000001E333759CB0, 160 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
..\api\boinc_api.cpp(309) : {3835418} normal block at 0x000001E33372F250, 8 bytes long.
 Data: <  &#188;3&#227;   > 00 00 BC 33 E3 01 00 00 
{3834679} normal block at 0x000001E33375A1F0, 160 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833959} normal block at 0x000001E33372EC60, 8 bytes long.
 Data: < N(5&#227;   > 90 4E 28 35 E3 01 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001E333730870, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001E3337261A0, 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 0x000001E333735800, 16 bytes long.
 Data: < fs3&#227;           > 88 66 73 33 E3 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001E333735C60, 16 bytes long.
 Data: <`fs3&#227;           > 60 66 73 33 E3 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001E333730580, 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 0x000001E333736250, 16 bytes long.
 Data: <8fs3&#227;           > 38 66 73 33 E3 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001E333735C10, 16 bytes long.
 Data: < fs3&#227;           > 10 66 73 33 E3 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001E333735440, 16 bytes long.
 Data: <&#232;es3&#227;           > E8 65 73 33 E3 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001E3337353F0, 16 bytes long.
 Data: <&#192;es3&#227;           > C0 65 73 33 E3 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001E333734950, 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 0x000001E333735E40, 16 bytes long.
 Data: <8 r3&#227;           > 38 90 72 33 E3 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001E33372FD40, 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 0x000001E333735670, 16 bytes long.
 Data: <  r3&#227;           > 10 90 72 33 E3 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001E333735940, 16 bytes long.
 Data: <&#232; r3&#227;           > E8 8F 72 33 E3 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001E333735580, 16 bytes long.
 Data: <&#192; r3&#227;           > C0 8F 72 33 E3 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001E3337355D0, 16 bytes long.
 Data: <  r3&#227;           > 98 8F 72 33 E3 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001E333735CB0, 16 bytes long.
 Data: <p r3&#227;           > 70 8F 72 33 E3 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001E333735BC0, 16 bytes long.
 Data: <H r3&#227;           > 48 8F 72 33 E3 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001E33372FAA0, 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 0x000001E3337357B0, 16 bytes long.
 Data: <  r3&#227;           > 20 8F 72 33 E3 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001E333728F20, 320 bytes long.
 Data: <&#176;Ws3&#227;   &#160;&#250;r3&#227;   > B0 57 73 33 E3 01 00 00 A0 FA 72 33 E3 01 00 00 
{275} normal block at 0x000001E333735EE0, 16 bytes long.
 Data: <&#160;es3&#227;           > A0 65 73 33 E3 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001E333735760, 16 bytes long.
 Data: <xes3&#227;           > 78 65 73 33 E3 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001E33372FBC0, 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 0x000001E333735710, 16 bytes long.
 Data: <Pes3&#227;           > 50 65 73 33 E3 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001E33372FA40, 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 0x000001E333735990, 16 bytes long.
 Data: < ds3&#227;           > 98 64 73 33 E3 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001E3337361B0, 16 bytes long.
 Data: <pds3&#227;           > 70 64 73 33 E3 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001E333735620, 16 bytes long.
 Data: <Hds3&#227;           > 48 64 73 33 E3 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001E3337356C0, 16 bytes long.
 Data: < ds3&#227;           > 20 64 73 33 E3 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001E333735DF0, 16 bytes long.
 Data: <&#248;cs3&#227;           > F8 63 73 33 E3 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001E333736110, 16 bytes long.
 Data: <&#208;cs3&#227;           > D0 63 73 33 E3 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001E3337354E0, 16 bytes long.
 Data: < Gs3&#227;           > 90 47 73 33 E3 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001E333734790, 40 bytes long.
 Data: <&#224;Ts3&#227;   &#192;@"5&#227;   > E0 54 73 33 E3 01 00 00 C0 40 22 35 E3 01 00 00 
{261} normal block at 0x000001E333735E90, 16 bytes long.
 Data: <&#176;cs3&#227;           > B0 63 73 33 E3 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001E333735530, 16 bytes long.
 Data: < cs3&#227;           > 88 63 73 33 E3 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001E3337302E0, 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 0x000001E333735A80, 16 bytes long.
 Data: <`cs3&#227;           > 60 63 73 33 E3 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001E333736360, 992 bytes long.
 Data: < Zs3&#227;   &#224; s3&#227;   > 80 5A 73 33 E3 01 00 00 E0 02 73 33 E3 01 00 00 
{93} normal block at 0x000001E333730040, 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 0x000001E33372EE40, 16 bytes long.
 Data: <&#224;&#228;q3&#227;           > E0 E4 71 33 E3 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000001E33371E4E0, 40 bytes long.
 Data: <@&#238;r3&#227;   @ s3&#227;   > 40 EE 72 33 E3 01 00 00 40 00 73 33 E3 01 00 00 
{70} normal block at 0x000001E33372EF80, 16 bytes long.
 Data: < &#234;r&#140;&#246;           > 80 EA 72 8C F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001E33372F110, 16 bytes long.
 Data: <@&#233;r&#140;&#246;           > 40 E9 72 8C F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001E33372F1B0, 16 bytes long.
 Data: <&#248;Wo&#140;&#246;           > F8 57 6F 8C F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001E33372F200, 16 bytes long.
 Data: <&#216;Wo&#140;&#246;           > D8 57 6F 8C F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001E33372F430, 16 bytes long.
 Data: <P o&#140;&#246;           > 50 04 6F 8C F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001E33372F4D0, 16 bytes long.
 Data: <0 o&#140;&#246;           > 30 04 6F 8C F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001E33372F5C0, 16 bytes long.
 Data: <&#224; o&#140;&#246;           > E0 02 6F 8C F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001E33372F520, 16 bytes long.
 Data: <  o&#140;&#246;           > 10 04 6F 8C F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001E33372EA30, 16 bytes long.
 Data: <p o&#140;&#246;           > 70 04 6F 8C F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001E33372F570, 16 bytes long.
 Data: < &#192;m&#140;&#246;           > 18 C0 6D 8C F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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