Task 38667968

Name test_499-GPUGRID_TEST_ATM_40STEP_20261023-13-40-RND2138_0
Workunit 31610536
Created 25 Oct 2026, 10:09:15 UTC
Sent 25 Oct 2026, 10:09:25 UTC
Report deadline 30 Oct 2026, 10:09:25 UTC
Received 25 Oct 2026, 11:54:25 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 654147
Run time 34 min 54 sec
CPU time 31 min 40 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 7,069.21 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 709.86 MB
Peak swap size 5.26 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
12:17:48 (4456): wrapper (7.9.26016): starting
12:17:48 (4456): 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
12:17:50 (4456): Library/usr/bin/tar.exe exited; CPU time 0.000000
12:17:50 (4456): 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\4\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\4\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
12:51:26 (4456): C:/Windows/system32/cmd.exe exited; CPU time 1900.328125
12:51:26 (4456): 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: 32739227 bytes.
Dumping objects ->
{3835197} normal block at 0x000001FFDDEAC7A0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835186} normal block at 0x000001FFDDEACEA0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835175} normal block at 0x000001FFDDE54A20, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835164} normal block at 0x000001FFDDE546A0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835153} normal block at 0x000001FFDDE549B0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835122} normal block at 0x000001FFDFCC8F00, 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) : {3835109} normal block at 0x000001FFDDE4FCA0, 8 bytes long.
 Data: <  &#162;&#223;&#255;   > 00 00 A2 DF FF 01 00 00 
{3833959} normal block at 0x000001FFDDE50290, 8 bytes long.
 Data: < d&#210;&#223;&#255;   > 20 64 D2 DF FF 01 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001FFDDE4EC40, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001FFDDE46840, 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 0x000001FFDDE55500, 16 bytes long.
 Data: <&#216;c&#229;&#221;&#255;           > D8 63 E5 DD FF 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001FFDDE55E10, 16 bytes long.
 Data: <&#176;c&#229;&#221;&#255;           > B0 63 E5 DD FF 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001FFDDE50BA0, 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 0x000001FFDDE55190, 16 bytes long.
 Data: < c&#229;&#221;&#255;           > 88 63 E5 DD FF 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001FFDDE55280, 16 bytes long.
 Data: <`c&#229;&#221;&#255;           > 60 63 E5 DD FF 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001FFDDE554B0, 16 bytes long.
 Data: <8c&#229;&#221;&#255;           > 38 63 E5 DD FF 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001FFDDE55D20, 16 bytes long.
 Data: < c&#229;&#221;&#255;           > 10 63 E5 DD FF 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001FFDDE54710, 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 0x000001FFDDE55230, 16 bytes long.
 Data: <  &#228;&#221;&#255;           > 88 8D E4 DD FF 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001FFDDE50D80, 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 0x000001FFDDE55B90, 16 bytes long.
 Data: <` &#228;&#221;&#255;           > 60 8D E4 DD FF 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001FFDDE55AA0, 16 bytes long.
 Data: <8 &#228;&#221;&#255;           > 38 8D E4 DD FF 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001FFDDE55B40, 16 bytes long.
 Data: <  &#228;&#221;&#255;           > 10 8D E4 DD FF 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001FFDDE55870, 16 bytes long.
 Data: <&#232;&#140;&#228;&#221;&#255;           > E8 8C E4 DD FF 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001FFDDE55A50, 16 bytes long.
 Data: <&#192;&#140;&#228;&#221;&#255;           > C0 8C E4 DD FF 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001FFDDE550F0, 16 bytes long.
 Data: < &#140;&#228;&#221;&#255;           > 98 8C E4 DD FF 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001FFDDE50CC0, 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 0x000001FFDDE55C80, 16 bytes long.
 Data: <p&#140;&#228;&#221;&#255;           > 70 8C E4 DD FF 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001FFDDE48C70, 320 bytes long.
 Data: < \&#229;&#221;&#255;   &#192; &#229;&#221;&#255;   > 80 5C E5 DD FF 01 00 00 C0 0C E5 DD FF 01 00 00 
{275} normal block at 0x000001FFDDE55C30, 16 bytes long.
 Data: <&#240;b&#229;&#221;&#255;           > F0 62 E5 DD FF 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001FFDDE55820, 16 bytes long.
 Data: <&#200;b&#229;&#221;&#255;           > C8 62 E5 DD FF 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001FFDDE50960, 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 0x000001FFDDE557D0, 16 bytes long.
 Data: <&#160;b&#229;&#221;&#255;           > A0 62 E5 DD FF 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001FFDDE50D20, 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 0x000001FFDDE55140, 16 bytes long.
 Data: <&#232;a&#229;&#221;&#255;           > E8 61 E5 DD FF 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001FFDDE55690, 16 bytes long.
 Data: <&#192;a&#229;&#221;&#255;           > C0 61 E5 DD FF 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001FFDDE55BE0, 16 bytes long.
 Data: < a&#229;&#221;&#255;           > 98 61 E5 DD FF 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001FFDDE55780, 16 bytes long.
 Data: <pa&#229;&#221;&#255;           > 70 61 E5 DD FF 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001FFDDE55460, 16 bytes long.
 Data: <Ha&#229;&#221;&#255;           > 48 61 E5 DD FF 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001FFDDE55AF0, 16 bytes long.
 Data: < a&#229;&#221;&#255;           > 20 61 E5 DD FF 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001FFDDE55730, 16 bytes long.
 Data: < G&#229;&#221;&#255;           > 80 47 E5 DD FF 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001FFDDE54780, 40 bytes long.
 Data: <0W&#229;&#221;&#255;     &#204;&#223;&#255;   > 30 57 E5 DD FF 01 00 00 00 8F CC DF FF 01 00 00 
{261} normal block at 0x000001FFDDE55550, 16 bytes long.
 Data: < a&#229;&#221;&#255;           > 00 61 E5 DD FF 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001FFDDE55E60, 16 bytes long.
 Data: <&#216;`&#229;&#221;&#255;           > D8 60 E5 DD FF 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001FFDDE50840, 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 0x000001FFDDE55CD0, 16 bytes long.
 Data: <&#176;`&#229;&#221;&#255;           > B0 60 E5 DD FF 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001FFDDE560B0, 992 bytes long.
 Data: <&#208;\&#229;&#221;&#255;   @ &#229;&#221;&#255;   > D0 5C E5 DD FF 01 00 00 40 08 E5 DD FF 01 00 00 
{93} normal block at 0x000001FFDDE510E0, 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 0x000001FFDDE4F4D0, 16 bytes long.
 Data: <&#224;&#228;&#227;&#221;&#255;           > E0 E4 E3 DD FF 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000001FFDDE3E4E0, 40 bytes long.
 Data: <&#208;&#244;&#228;&#221;&#255;   &#224; &#229;&#221;&#255;   > D0 F4 E4 DD FF 01 00 00 E0 10 E5 DD FF 01 00 00 
{70} normal block at 0x000001FFDDE50010, 16 bytes long.
 Data: < &#234;&#198;b&#247;           > 80 EA C6 62 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001FFDDE50330, 16 bytes long.
 Data: <@&#233;&#198;b&#247;           > 40 E9 C6 62 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001FFDDE4FC00, 16 bytes long.
 Data: <&#248;W&#195;b&#247;           > F8 57 C3 62 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001FFDDE4FBB0, 16 bytes long.
 Data: <&#216;W&#195;b&#247;           > D8 57 C3 62 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001FFDDE4FDE0, 16 bytes long.
 Data: <P &#195;b&#247;           > 50 04 C3 62 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001FFDDE4FED0, 16 bytes long.
 Data: <0 &#195;b&#247;           > 30 04 C3 62 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001FFDDE50150, 16 bytes long.
 Data: <&#224; &#195;b&#247;           > E0 02 C3 62 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001FFDDE4F8E0, 16 bytes long.
 Data: <  &#195;b&#247;           > 10 04 C3 62 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001FFDDE4FE30, 16 bytes long.
 Data: <p &#195;b&#247;           > 70 04 C3 62 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001FFDDE500B0, 16 bytes long.
 Data: < &#192;&#193;b&#247;           > 18 C0 C1 62 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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