Task 38683333

Name test_875-GPUGRID_TEST_ATM_40STEP_20261023-23-40-RND9650_0
Workunit 31624900
Created 27 Oct 2026, 11:24:49 UTC
Sent 27 Oct 2026, 11:24:55 UTC
Report deadline 1 Nov 2026, 11:24:55 UTC
Received 27 Oct 2026, 11:55:39 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 640732
Run time 27 min 50 sec
CPU time 26 min 36 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 109,325.87 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 747.47 MB
Peak swap size 13.25 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
11:27:05 (17144): wrapper (7.9.26016): starting
11:27:05 (17144): 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
11:27:06 (17144): Library/usr/bin/tar.exe exited; CPU time 0.000000
11:27:06 (17144): 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\27\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\27\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
11:54:06 (17144): C:/Windows/system32/cmd.exe exited; CPU time 1596.890625
11:54:06 (17144): 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: 29101795 bytes.
Dumping objects ->
{3835192} normal block at 0x000002108D76C960, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835181} normal block at 0x000002108D76C9D0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835170} normal block at 0x000002108D76D0D0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835159} normal block at 0x000002108BB14980, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835148} normal block at 0x000002108BB14D70, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835117} normal block at 0x000002108D7B3A20, 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) : {3835104} normal block at 0x000002108BB0FF60, 8 bytes long.
 Data: <  &#171;&#139;    > 00 00 AB 8B 10 02 00 00 
{3833961} normal block at 0x000002108BB0FD80, 8 bytes long.
 Data: <`&#163;|     > 60 A3 7C 8D 10 02 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000002108BB06C00, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000002108BB072D0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x000002108BB16130, 16 bytes long.
 Data: <he&#177;&#139;            > 68 65 B1 8B 10 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002108BB15CD0, 16 bytes long.
 Data: <@e&#177;&#139;            > 40 65 B1 8B 10 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002108BB10DB0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x000002108BB15DC0, 16 bytes long.
 Data: < e&#177;&#139;            > 18 65 B1 8B 10 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002108BB15F50, 16 bytes long.
 Data: <&#240;d&#177;&#139;            > F0 64 B1 8B 10 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002108BB152D0, 16 bytes long.
 Data: <&#200;d&#177;&#139;            > C8 64 B1 8B 10 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002108BB15C80, 16 bytes long.
 Data: <&#160;d&#177;&#139;            > A0 64 B1 8B 10 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002108BB146E0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x000002108BB15550, 16 bytes long.
 Data: <x&#249;&#175;&#139;            > 78 F9 AF 8B 10 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002108BB11290, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x000002108BB15500, 16 bytes long.
 Data: <P&#249;&#175;&#139;            > 50 F9 AF 8B 10 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002108BB15EB0, 16 bytes long.
 Data: <(&#249;&#175;&#139;            > 28 F9 AF 8B 10 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002108BB15AA0, 16 bytes long.
 Data: < &#249;&#175;&#139;            > 00 F9 AF 8B 10 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002108BB15A50, 16 bytes long.
 Data: <&#216;&#248;&#175;&#139;            > D8 F8 AF 8B 10 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002108BB15AF0, 16 bytes long.
 Data: <&#176;&#248;&#175;&#139;            > B0 F8 AF 8B 10 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002108BB16040, 16 bytes long.
 Data: < &#248;&#175;&#139;            > 88 F8 AF 8B 10 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002108BB10FF0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x000002108BB153C0, 16 bytes long.
 Data: <`&#248;&#175;&#139;            > 60 F8 AF 8B 10 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002108BAFF860, 320 bytes long.
 Data: <&#192;S&#177;&#139;    &#240; &#177;&#139;    > C0 53 B1 8B 10 02 00 00 F0 0F B1 8B 10 02 00 00 
{276} normal block at 0x000002108BB157D0, 16 bytes long.
 Data: < d&#177;&#139;            > 80 64 B1 8B 10 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002108BB15A00, 16 bytes long.
 Data: <Xd&#177;&#139;            > 58 64 B1 8B 10 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002108BB111D0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x000002108BB15D70, 16 bytes long.
 Data: <0d&#177;&#139;            > 30 64 B1 8B 10 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002108BB115F0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x000002108BB154B0, 16 bytes long.
 Data: <xc&#177;&#139;            > 78 63 B1 8B 10 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002108BB15460, 16 bytes long.
 Data: <Pc&#177;&#139;            > 50 63 B1 8B 10 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002108BB15780, 16 bytes long.
 Data: <(c&#177;&#139;            > 28 63 B1 8B 10 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002108BB155A0, 16 bytes long.
 Data: < c&#177;&#139;            > 00 63 B1 8B 10 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002108BB15910, 16 bytes long.
 Data: <&#216;b&#177;&#139;            > D8 62 B1 8B 10 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002108BB15280, 16 bytes long.
 Data: <&#176;b&#177;&#139;            > B0 62 B1 8B 10 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002108BB15960, 16 bytes long.
 Data: < L&#177;&#139;            > 20 4C B1 8B 10 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002108BB14C20, 40 bytes long.
 Data: <`Y&#177;&#139;     :{     > 60 59 B1 8B 10 02 00 00 20 3A 7B 8D 10 02 00 00 
{262} normal block at 0x000002108BB161D0, 16 bytes long.
 Data: < b&#177;&#139;            > 90 62 B1 8B 10 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002108BB15FF0, 16 bytes long.
 Data: <hb&#177;&#139;            > 68 62 B1 8B 10 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002108BB10ED0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x000002108BB15370, 16 bytes long.
 Data: <@b&#177;&#139;            > 40 62 B1 8B 10 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002108BB16240, 992 bytes long.
 Data: <pS&#177;&#139;    &#208; &#177;&#139;    > 70 53 B1 8B 10 02 00 00 D0 0E B1 8B 10 02 00 00 
{94} normal block at 0x000002108BB11470, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x000002108BB10230, 16 bytes long.
 Data: <PG&#177;&#139;            > 50 47 B1 8B 10 02 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000002108BB14750, 40 bytes long.
 Data: <0 &#177;&#139;    p &#177;&#139;    > 30 02 B1 8B 10 02 00 00 70 14 B1 8B 10 02 00 00 
{71} normal block at 0x000002108BB10140, 16 bytes long.
 Data: < &#234;&#189;&#146;&#247;           > 80 EA BD 92 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002108BB101E0, 16 bytes long.
 Data: <@&#233;&#189;&#146;&#247;           > 40 E9 BD 92 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002108BB102D0, 16 bytes long.
 Data: <&#248;W&#186;&#146;&#247;           > F8 57 BA 92 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002108BB0FB50, 16 bytes long.
 Data: <&#216;W&#186;&#146;&#247;           > D8 57 BA 92 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002108BB0F880, 16 bytes long.
 Data: <P &#186;&#146;&#247;           > 50 04 BA 92 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002108BB0FE70, 16 bytes long.
 Data: <0 &#186;&#146;&#247;           > 30 04 BA 92 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002108BB10280, 16 bytes long.
 Data: <&#224; &#186;&#146;&#247;           > E0 02 BA 92 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002108BB10320, 16 bytes long.
 Data: <  &#186;&#146;&#247;           > 10 04 BA 92 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002108BB0F740, 16 bytes long.
 Data: <p &#186;&#146;&#247;           > 70 04 BA 92 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002108BB0FEC0, 16 bytes long.
 Data: < &#192;&#184;&#146;&#247;           > 18 C0 B8 92 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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