Task 38648207

Name test_472-GPUGRID_TEST_ATM_4STEP_20261023-0-4-RND1086_1
Workunit 31592309
Created 23 Oct 2026, 20:34:19 UTC
Sent 23 Oct 2026, 22:47:51 UTC
Report deadline 28 Oct 2026, 22:47:51 UTC
Received 23 Oct 2026, 23:43:39 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 643112
Run time 47 min 54 sec
CPU time 45 min 49 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 13,171.24 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 707.10 MB
Peak swap size 14.40 GB
Peak disk usage 3.18 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
01:56:10 (19968): wrapper (7.9.26016): starting
01:56:10 (19968): 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
01:56:12 (19968): Library/usr/bin/tar.exe exited; CPU time 0.000000
01:56:12 (19968): 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\2\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\2\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
02:42:41 (19968): C:/Windows/system32/cmd.exe exited; CPU time 2749.656250
02:42:41 (19968): 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: 61902857 bytes.
Dumping objects ->
{3835274} normal block at 0x00000154B92B1250, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835263} normal block at 0x00000154B92B0A70, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835252} normal block at 0x00000154B92B0F40, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835241} normal block at 0x00000154B92B0ED0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835230} normal block at 0x00000154B92B13A0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835199} normal block at 0x00000154B935CD50, 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) : {3835186} normal block at 0x00000154B75A74E0, 8 bytes long.
 Data: <    T   > 00 00 16 B9 54 01 00 00 
{3833971} normal block at 0x00000154B75A7F80, 8 bytes long.
 Data: <`=`&#183;T   > 60 3D 60 B7 54 01 00 00 
..\zip\boinc_zip.cpp(122) : {317} normal block at 0x00000154B75B2690, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x00000154B759D530, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{301} normal block at 0x00000154B75B43A0, 16 bytes long.
 Data: <&#200;L[&#183;T           > C8 4C 5B B7 54 01 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x00000154B75B4080, 16 bytes long.
 Data: <&#160;L[&#183;T           > A0 4C 5B B7 54 01 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x00000154B75AC6A0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{298} normal block at 0x00000154B75B3FE0, 16 bytes long.
 Data: <xL[&#183;T           > 78 4C 5B B7 54 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x00000154B75B3F90, 16 bytes long.
 Data: <PL[&#183;T           > 50 4C 5B B7 54 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000154B75B44E0, 16 bytes long.
 Data: <(L[&#183;T           > 28 4C 5B B7 54 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000154B75B3C70, 16 bytes long.
 Data: < L[&#183;T           > 00 4C 5B B7 54 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000154B75AD230, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{293} normal block at 0x00000154B75B3720, 16 bytes long.
 Data: <(&#199;Y&#183;T           > 28 C7 59 B7 54 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000154B75ACBE0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{291} normal block at 0x00000154B75B3C20, 16 bytes long.
 Data: < &#199;Y&#183;T           > 00 C7 59 B7 54 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000154B75B3F40, 16 bytes long.
 Data: <&#216;&#198;Y&#183;T           > D8 C6 59 B7 54 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000154B75B3AE0, 16 bytes long.
 Data: <&#176;&#198;Y&#183;T           > B0 C6 59 B7 54 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000154B75B3A90, 16 bytes long.
 Data: < &#198;Y&#183;T           > 88 C6 59 B7 54 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000154B75B4210, 16 bytes long.
 Data: <`&#198;Y&#183;T           > 60 C6 59 B7 54 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000154B75B3BD0, 16 bytes long.
 Data: <8&#198;Y&#183;T           > 38 C6 59 B7 54 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000154B75AD120, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{283} normal block at 0x00000154B75B4170, 16 bytes long.
 Data: < &#198;Y&#183;T           > 10 C6 59 B7 54 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000154B759C610, 320 bytes long.
 Data: <pA[&#183;T    &#209;Z&#183;T   > 70 41 5B B7 54 01 00 00 20 D1 5A B7 54 01 00 00 
{281} normal block at 0x00000154B75B3EA0, 16 bytes long.
 Data: <&#224;K[&#183;T           > E0 4B 5B B7 54 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000154B75B3DB0, 16 bytes long.
 Data: <&#184;K[&#183;T           > B8 4B 5B B7 54 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000154B75AC5E0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{278} normal block at 0x00000154B75B4490, 16 bytes long.
 Data: <&#144;K[&#183;T           > 90 4B 5B B7 54 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000154B75ACB80, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{276} normal block at 0x00000154B75B4350, 16 bytes long.
 Data: <&#216;J[&#183;T           > D8 4A 5B B7 54 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000154B75B3D60, 16 bytes long.
 Data: <&#176;J[&#183;T           > B0 4A 5B B7 54 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000154B75B3A40, 16 bytes long.
 Data: < J[&#183;T           > 88 4A 5B B7 54 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000154B75B39F0, 16 bytes long.
 Data: <`J[&#183;T           > 60 4A 5B B7 54 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000154B75B3E50, 16 bytes long.
 Data: <8J[&#183;T           > 38 4A 5B B7 54 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000154B75B39A0, 16 bytes long.
 Data: < J[&#183;T           > 10 4A 5B B7 54 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000154B75B4530, 16 bytes long.
 Data: <&#224;&#215;Z&#183;T           > E0 D7 5A B7 54 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000154B75AD7E0, 40 bytes long.
 Data: <0E[&#183;T   P&#205;5 T   > 30 45 5B B7 54 01 00 00 50 CD 35 B9 54 01 00 00 
{267} normal block at 0x00000154B75B42B0, 16 bytes long.
 Data: <&#240;I[&#183;T           > F0 49 5B B7 54 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000154B75B4260, 16 bytes long.
 Data: <&#200;I[&#183;T           > C8 49 5B B7 54 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000154B75ACD00, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{264} normal block at 0x00000154B75B3D10, 16 bytes long.
 Data: <&#160;I[&#183;T           > A0 49 5B B7 54 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000154B75B49A0, 992 bytes long.
 Data: < =[&#183;T    &#205;Z&#183;T   > 10 3D 5B B7 54 01 00 00 00 CD 5A B7 54 01 00 00 
{99} normal block at 0x00000154B75AD0C0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{98} normal block at 0x00000154B75A78A0, 16 bytes long.
 Data: < &#215;Z&#183;T           > 00 D7 5A B7 54 01 00 00 00 00 00 00 00 00 00 00 
{97} normal block at 0x00000154B75AD700, 40 bytes long.
 Data: <&#160;xZ&#183;T   &#192;&#208;Z&#183;T   > A0 78 5A B7 54 01 00 00 C0 D0 5A B7 54 01 00 00 
{76} normal block at 0x00000154B75A7D50, 16 bytes long.
 Data: <&#128;&#234;&#197;&#227;&#246;           > 80 EA C5 E3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x00000154B75A7F30, 16 bytes long.
 Data: <@&#233;&#197;&#227;&#246;           > 40 E9 C5 E3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x00000154B75A7AD0, 16 bytes long.
 Data: <&#248;W&#194;&#227;&#246;           > F8 57 C2 E3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x00000154B75A7760, 16 bytes long.
 Data: <&#216;W&#194;&#227;&#246;           > D8 57 C2 E3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x00000154B75A82A0, 16 bytes long.
 Data: <P &#194;&#227;&#246;           > 50 04 C2 E3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x00000154B75A7D00, 16 bytes long.
 Data: <0 &#194;&#227;&#246;           > 30 04 C2 E3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000154B75A8340, 16 bytes long.
 Data: <&#224; &#194;&#227;&#246;           > E0 02 C2 E3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000154B75A7490, 16 bytes long.
 Data: <  &#194;&#227;&#246;           > 10 04 C2 E3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000154B75A7850, 16 bytes long.
 Data: <p &#194;&#227;&#246;           > 70 04 C2 E3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000154B75A7BC0, 16 bytes long.
 Data: < &#192;&#192;&#227;&#246;           > 18 C0 C0 E3 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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