Task 38660352

Name test_924-GPUGRID_TEST_ATM_40STEP_20261023-6-40-RND3021_0
Workunit 31603866
Created 24 Oct 2026, 14:03:06 UTC
Sent 24 Oct 2026, 14:05:42 UTC
Report deadline 29 Oct 2026, 14:05:42 UTC
Received 24 Oct 2026, 14:49:28 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 631893
Run time 35 min 14 sec
CPU time 33 min 13 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 15,670.82 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 736.50 MB
Peak swap size 9.89 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
09:15:28 (9972): wrapper (7.9.26016): starting
09:15:28 (9972): 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
09:15:30 (9972): Library/usr/bin/tar.exe exited; CPU time 0.000000
09:15:30 (9972): 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\1\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\1\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
09:49:06 (9972): C:/Windows/system32/cmd.exe exited; CPU time 1993.453125
09:49:06 (9972): 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: 32708425 bytes.
Dumping objects ->
{3835441} normal block at 0x0000013DC9936D20, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835430} normal block at 0x0000013DC9936F50, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835419} normal block at 0x0000013DC9936BD0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835408} normal block at 0x0000013DC9936CB0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835397} normal block at 0x0000013DC9936FC0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835366} normal block at 0x0000013DCB59BDE0, 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) : {3835353} normal block at 0x0000013DC992E740, 8 bytes long.
 Data: <  &#142;&#201;=   > 00 00 8E C9 3D 01 00 00 
{3833965} normal block at 0x0000013DC992E1F0, 8 bytes long.
 Data: < &#223;&#145;&#201;=   > 90 DF 91 C9 3D 01 00 00 
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x0000013DC992F430, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x0000013DC99270C0, 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 0x0000013DC99381C0, 16 bytes long.
 Data: <H&#134;&#147;&#201;=           > 48 86 93 C9 3D 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000013DC9938120, 16 bytes long.
 Data: < &#134;&#147;&#201;=           > 20 86 93 C9 3D 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000013DC9930B80, 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 0x0000013DC9937810, 16 bytes long.
 Data: <&#248;&#133;&#147;&#201;=           > F8 85 93 C9 3D 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000013DC9937400, 16 bytes long.
 Data: <&#208;&#133;&#147;&#201;=           > D0 85 93 C9 3D 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000013DC9937680, 16 bytes long.
 Data: <&#168;&#133;&#147;&#201;=           > A8 85 93 C9 3D 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000013DC9937630, 16 bytes long.
 Data: < &#133;&#147;&#201;=           > 80 85 93 C9 3D 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000013DC9936D90, 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 0x0000013DC9937C20, 16 bytes long.
 Data: <&#232;&#250;&#145;&#201;=           > E8 FA 91 C9 3D 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000013DC9930DC0, 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 0x0000013DC99379A0, 16 bytes long.
 Data: <&#192;&#250;&#145;&#201;=           > C0 FA 91 C9 3D 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000013DC99375E0, 16 bytes long.
 Data: < &#250;&#145;&#201;=           > 98 FA 91 C9 3D 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000013DC9938080, 16 bytes long.
 Data: <p&#250;&#145;&#201;=           > 70 FA 91 C9 3D 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000013DC99380D0, 16 bytes long.
 Data: <H&#250;&#145;&#201;=           > 48 FA 91 C9 3D 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000013DC9937EF0, 16 bytes long.
 Data: < &#250;&#145;&#201;=           > 20 FA 91 C9 3D 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000013DC99373B0, 16 bytes long.
 Data: <&#248;&#249;&#145;&#201;=           > F8 F9 91 C9 3D 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000013DC9930E20, 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 0x0000013DC9937F90, 16 bytes long.
 Data: <&#208;&#249;&#145;&#201;=           > D0 F9 91 C9 3D 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000013DC991F9D0, 320 bytes long.
 Data: <  &#147;&#201;=     &#147;&#201;=   > 90 7F 93 C9 3D 01 00 00 20 0E 93 C9 3D 01 00 00 
{278} normal block at 0x0000013DC9937590, 16 bytes long.
 Data: <`&#133;&#147;&#201;=           > 60 85 93 C9 3D 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000013DC9937EA0, 16 bytes long.
 Data: <8&#133;&#147;&#201;=           > 38 85 93 C9 3D 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000013DC992FF80, 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 0x0000013DC9937950, 16 bytes long.
 Data: < &#133;&#147;&#201;=           > 10 85 93 C9 3D 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000013DC99303A0, 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 0x0000013DC9937360, 16 bytes long.
 Data: <X&#132;&#147;&#201;=           > 58 84 93 C9 3D 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000013DC9937E50, 16 bytes long.
 Data: <0&#132;&#147;&#201;=           > 30 84 93 C9 3D 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000013DC99374A0, 16 bytes long.
 Data: < &#132;&#147;&#201;=           > 08 84 93 C9 3D 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000013DC99377C0, 16 bytes long.
 Data: <&#224;&#131;&#147;&#201;=           > E0 83 93 C9 3D 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000013DC9937E00, 16 bytes long.
 Data: <&#184;&#131;&#147;&#201;=           > B8 83 93 C9 3D 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000013DC9937CC0, 16 bytes long.
 Data: < &#131;&#147;&#201;=           > 90 83 93 C9 3D 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000013DC9937A90, 16 bytes long.
 Data: <@l&#147;&#201;=           > 40 6C 93 C9 3D 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000013DC9936C40, 40 bytes long.
 Data: < z&#147;&#201;=   &#224;&#189;Y&#203;=   > 90 7A 93 C9 3D 01 00 00 E0 BD 59 CB 3D 01 00 00 
{264} normal block at 0x0000013DC9938210, 16 bytes long.
 Data: <p&#131;&#147;&#201;=           > 70 83 93 C9 3D 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000013DC9937B80, 16 bytes long.
 Data: <H&#131;&#147;&#201;=           > 48 83 93 C9 3D 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000013DC9930AC0, 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 0x0000013DC9937B30, 16 bytes long.
 Data: < &#131;&#147;&#201;=           > 20 83 93 C9 3D 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000013DC9938320, 992 bytes long.
 Data: <0{&#147;&#201;=   &#192; &#147;&#201;=   > 30 7B 93 C9 3D 01 00 00 C0 0A 93 C9 3D 01 00 00 
{96} normal block at 0x0000013DC99309A0, 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 0x0000013DC992DD40, 16 bytes long.
 Data: < &#206;&#145;&#201;=           > 90 CE 91 C9 3D 01 00 00 00 00 00 00 00 00 00 00 
{94} normal block at 0x0000013DC991CE90, 40 bytes long.
 Data: <@&#221;&#146;&#201;=   &#160;	&#147;&#201;=   > 40 DD 92 C9 3D 01 00 00 A0 09 93 C9 3D 01 00 00 
{73} normal block at 0x0000013DC992E6F0, 16 bytes long.
 Data: < &#234; G&#246;           > 80 EA 17 47 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000013DC992E830, 16 bytes long.
 Data: <@&#233; G&#246;           > 40 E9 17 47 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000013DC992E150, 16 bytes long.
 Data: <&#248;W G&#246;           > F8 57 14 47 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000013DC992DE80, 16 bytes long.
 Data: <&#216;W G&#246;           > D8 57 14 47 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000013DC992E560, 16 bytes long.
 Data: <P  G&#246;           > 50 04 14 47 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000013DC992E380, 16 bytes long.
 Data: <0  G&#246;           > 30 04 14 47 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000013DC992E510, 16 bytes long.
 Data: <&#224;  G&#246;           > E0 02 14 47 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000013DC992E920, 16 bytes long.
 Data: <   G&#246;           > 10 04 14 47 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000013DC992DED0, 16 bytes long.
 Data: <p  G&#246;           > 70 04 14 47 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000013DC992DCF0, 16 bytes long.
 Data: < &#192; G&#246;           > 18 C0 12 47 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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