Task 38650325

Name test_987-GPUGRID_TEST_ATM_4STEP_20261023-1-4-RND7264_0
Workunit 31594837
Created 23 Oct 2026, 23:13:57 UTC
Sent 23 Oct 2026, 23:34:02 UTC
Report deadline 28 Oct 2026, 23:34:02 UTC
Received 24 Oct 2026, 0:29:48 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 624957
Run time 55 min 7 sec
CPU time 52 min 43 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 6,878.75 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 667.29 MB
Peak swap size 6.84 GB
Peak disk usage 3.76 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
18:35:50 (24900): wrapper (7.9.26016): starting
18:35:50 (24900): 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
18:35:51 (24900): Library/usr/bin/tar.exe exited; CPU time 0.000000
18:35:51 (24900): 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\17\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\17\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
19:29:29 (24900): C:/Windows/system32/cmd.exe exited; CPU time 3163.562500
19:29:29 (24900): 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: 62284087 bytes.
Dumping objects ->
{3835204} normal block at 0x000001C80A090C10, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835193} normal block at 0x000001C80A0904A0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835182} normal block at 0x000001C80A090740, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835171} normal block at 0x000001C80A090A50, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835160} normal block at 0x000001C808473690, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835129} normal block at 0x000001C80A0DAB90, 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) : {3835116} normal block at 0x000001C808471540, 8 bytes long.
 Data: <  D &#200;   > 00 00 44 08 C8 01 00 00 
{3833967} normal block at 0x000001C808470E60, 8 bytes long.
 Data: <&#208;&#232;T &#200;   > D0 E8 54 08 C8 01 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x000001C80846BFA0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000001C808466160, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{299} normal block at 0x000001C808479BC0, 16 bytes long.
 Data: <h&#163;G &#200;           > 68 A3 47 08 C8 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001C808479A30, 16 bytes long.
 Data: <@&#163;G &#200;           > 40 A3 47 08 C8 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001C808474DD0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{296} normal block at 0x000001C8084795D0, 16 bytes long.
 Data: < &#163;G &#200;           > 18 A3 47 08 C8 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001C808479D50, 16 bytes long.
 Data: <&#240;&#162;G &#200;           > F0 A2 47 08 C8 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001C808479760, 16 bytes long.
 Data: <&#200;&#162;G &#200;           > C8 A2 47 08 C8 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001C8084794E0, 16 bytes long.
 Data: <&#160;&#162;G &#200;           > A0 A2 47 08 C8 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001C808473230, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{291} normal block at 0x000001C8084793A0, 16 bytes long.
 Data: <&#232;&#229;E &#200;           > E8 E5 45 08 C8 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001C8084747D0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{289} normal block at 0x000001C808479850, 16 bytes long.
 Data: <&#192;&#229;E &#200;           > C0 E5 45 08 C8 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001C808479350, 16 bytes long.
 Data: < &#229;E &#200;           > 98 E5 45 08 C8 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001C8084796C0, 16 bytes long.
 Data: <p&#229;E &#200;           > 70 E5 45 08 C8 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001C808479EE0, 16 bytes long.
 Data: <H&#229;E &#200;           > 48 E5 45 08 C8 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001C808479300, 16 bytes long.
 Data: < &#229;E &#200;           > 20 E5 45 08 C8 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001C808479530, 16 bytes long.
 Data: <&#248;&#228;E &#200;           > F8 E4 45 08 C8 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001C808475070, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{281} normal block at 0x000001C808479120, 16 bytes long.
 Data: <&#208;&#228;E &#200;           > D0 E4 45 08 C8 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001C80845E4D0, 320 bytes long.
 Data: < &#145;G &#200;   pPG &#200;   > 20 91 47 08 C8 01 00 00 70 50 47 08 C8 01 00 00 
{279} normal block at 0x000001C8084799E0, 16 bytes long.
 Data: < &#162;G &#200;           > 80 A2 47 08 C8 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001C808479FD0, 16 bytes long.
 Data: <X&#162;G &#200;           > 58 A2 47 08 C8 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001C8084746B0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{276} normal block at 0x000001C808479490, 16 bytes long.
 Data: <0&#162;G &#200;           > 30 A2 47 08 C8 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001C8084750D0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{274} normal block at 0x000001C808479AD0, 16 bytes long.
 Data: <x&#161;G &#200;           > 78 A1 47 08 C8 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001C808479440, 16 bytes long.
 Data: <P&#161;G &#200;           > 50 A1 47 08 C8 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001C808479DF0, 16 bytes long.
 Data: <(&#161;G &#200;           > 28 A1 47 08 C8 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001C808479670, 16 bytes long.
 Data: < &#161;G &#200;           > 00 A1 47 08 C8 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001C808479620, 16 bytes long.
 Data: <&#216;&#160;G &#200;           > D8 A0 47 08 C8 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001C808479580, 16 bytes long.
 Data: <&#176;&#160;G &#200;           > B0 A0 47 08 C8 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001C808479E90, 16 bytes long.
 Data: <`4G &#200;           > 60 34 47 08 C8 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001C808473460, 40 bytes long.
 Data: < &#158;G &#200;    &#171;  &#200;   > 90 9E 47 08 C8 01 00 00 90 AB 0D 0A C8 01 00 00 
{265} normal block at 0x000001C8084791C0, 16 bytes long.
 Data: < &#160;G &#200;           > 90 A0 47 08 C8 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001C808479D00, 16 bytes long.
 Data: <h&#160;G &#200;           > 68 A0 47 08 C8 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001C8084753D0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{262} normal block at 0x000001C808479990, 16 bytes long.
 Data: <@&#160;G &#200;           > 40 A0 47 08 C8 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001C80847A040, 992 bytes long.
 Data: <  G &#200;   &#208;SG &#200;   > 90 99 47 08 C8 01 00 00 D0 53 47 08 C8 01 00 00 
{97} normal block at 0x000001C808474FB0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{96} normal block at 0x000001C808471AE0, 16 bytes long.
 Data: <P1G &#200;           > 50 31 47 08 C8 01 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x000001C808473150, 40 bytes long.
 Data: <&#224; G &#200;   &#176;OG &#200;   > E0 1A 47 08 C8 01 00 00 B0 4F 47 08 C8 01 00 00 
{74} normal block at 0x000001C808471CC0, 16 bytes long.
 Data: < &#234;&#161;&#163;&#246;           > 80 EA A1 A3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000001C808471310, 16 bytes long.
 Data: <@&#233;&#161;&#163;&#246;           > 40 E9 A1 A3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001C8084718B0, 16 bytes long.
 Data: <&#248;W&#158;&#163;&#246;           > F8 57 9E A3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001C808471900, 16 bytes long.
 Data: <&#216;W&#158;&#163;&#246;           > D8 57 9E A3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001C808471A40, 16 bytes long.
 Data: <P &#158;&#163;&#246;           > 50 04 9E A3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001C8084716D0, 16 bytes long.
 Data: <0 &#158;&#163;&#246;           > 30 04 9E A3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001C808471B30, 16 bytes long.
 Data: <&#224; &#158;&#163;&#246;           > E0 02 9E A3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001C808471860, 16 bytes long.
 Data: <  &#158;&#163;&#246;           > 10 04 9E A3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001C8084719A0, 16 bytes long.
 Data: <p &#158;&#163;&#246;           > 70 04 9E A3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001C808471B80, 16 bytes long.
 Data: < &#192;&#156;&#163;&#246;           > 18 C0 9C A3 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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