Task 38698276

Name test_201-GPUGRID_TEST_ATM_40STEP_20261023-35-40-RND3663_0
Workunit 31638803
Created 2 Nov 2026, 8:01:43 UTC
Sent 2 Nov 2026, 8:01:45 UTC
Report deadline 7 Nov 2026, 8:01:45 UTC
Received 2 Nov 2026, 11:00:12 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 601458
Run time 2 hours 57 min 19 sec
CPU time 2 hours 54 min 54 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 1,130.95 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 680.26 MB
Peak swap size 6.69 GB
Peak disk usage 3.49 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
02:03:38 (5200): wrapper (7.9.26016): starting
02:03:38 (5200): 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
02:03:40 (5200): Library/usr/bin/tar.exe exited; CPU time 0.000000
02:03:40 (5200): 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\3\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\3\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
04:59:14 (5200): C:/Windows/system32/cmd.exe exited; CPU time 10494.921875
04:59:14 (5200): called boinc_finish(0)
0 bytes in 0 Free Blocks.
426 bytes in 8 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: 189679648 bytes.
Dumping objects ->
{3835208} normal block at 0x000001B70DE7C730, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835197} normal block at 0x000001B70C214E00, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835186} normal block at 0x000001B70C214D90, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835175} normal block at 0x000001B70C214D20, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835164} normal block at 0x000001B70C214C40, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835133} normal block at 0x000001B70DEC5A80, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835122} normal block at 0x000001B70DEDD0A0, 85 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
..\api\boinc_api.cpp(309) : {3835119} normal block at 0x000001B70C20EE70, 8 bytes long.
 Data: <  x &#183;   > 00 00 78 0C B7 01 00 00 
{3834525} normal block at 0x000001B70DEDBCA0, 85 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833951} normal block at 0x000001B70C20F320, 8 bytes long.
 Data: <`&#199;& &#183;   > 60 C7 26 0C B7 01 00 00 
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x000001B70C2114D0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001B70C206320, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{291} normal block at 0x000001B70C215E70, 16 bytes long.
 Data: < h! &#183;           > 98 68 21 0C B7 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001B70C216370, 16 bytes long.
 Data: <ph! &#183;           > 70 68 21 0C B7 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001B70C20FD20, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{288} normal block at 0x000001B70C215BF0, 16 bytes long.
 Data: <Hh! &#183;           > 48 68 21 0C B7 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001B70C215BA0, 16 bytes long.
 Data: < h! &#183;           > 20 68 21 0C B7 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001B70C215B50, 16 bytes long.
 Data: <&#248;g! &#183;           > F8 67 21 0C B7 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001B70C2162D0, 16 bytes long.
 Data: <&#208;g! &#183;           > D0 67 21 0C B7 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001B70C214B60, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{283} normal block at 0x000001B70C215E20, 16 bytes long.
 Data: < &#243;  &#183;           > 88 F3 1F 0C B7 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001B70C20FBA0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{281} normal block at 0x000001B70C215880, 16 bytes long.
 Data: <`&#243;  &#183;           > 60 F3 1F 0C B7 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001B70C216280, 16 bytes long.
 Data: <8&#243;  &#183;           > 38 F3 1F 0C B7 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001B70C216500, 16 bytes long.
 Data: < &#243;  &#183;           > 10 F3 1F 0C B7 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001B70C216230, 16 bytes long.
 Data: <&#232;&#242;  &#183;           > E8 F2 1F 0C B7 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001B70C2164B0, 16 bytes long.
 Data: <&#192;&#242;  &#183;           > C0 F2 1F 0C B7 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001B70C2157E0, 16 bytes long.
 Data: < &#242;  &#183;           > 98 F2 1F 0C B7 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001B70C20FE40, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{273} normal block at 0x000001B70C216190, 16 bytes long.
 Data: <p&#242;  &#183;           > 70 F2 1F 0C B7 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001B70C1FF270, 320 bytes long.
 Data: < a! &#183;   @&#254;  &#183;   > 90 61 21 0C B7 01 00 00 40 FE 20 0C B7 01 00 00 
{271} normal block at 0x000001B70C215AB0, 16 bytes long.
 Data: <&#176;g! &#183;           > B0 67 21 0C B7 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001B70C215A60, 16 bytes long.
 Data: < g! &#183;           > 88 67 21 0C B7 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001B70C210620, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{268} normal block at 0x000001B70C215A10, 16 bytes long.
 Data: <`g! &#183;           > 60 67 21 0C B7 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001B70C20FCC0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{266} normal block at 0x000001B70C216050, 16 bytes long.
 Data: <&#168;f! &#183;           > A8 66 21 0C B7 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001B70C2159C0, 16 bytes long.
 Data: < f! &#183;           > 80 66 21 0C B7 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001B70C215970, 16 bytes long.
 Data: <Xf! &#183;           > 58 66 21 0C B7 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001B70C216140, 16 bytes long.
 Data: <0f! &#183;           > 30 66 21 0C B7 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001B70C2161E0, 16 bytes long.
 Data: < f! &#183;           > 08 66 21 0C B7 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001B70C215920, 16 bytes long.
 Data: <&#224;e! &#183;           > E0 65 21 0C B7 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001B70C215F10, 16 bytes long.
 Data: <&#240;J! &#183;           > F0 4A 21 0C B7 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001B70C214AF0, 40 bytes long.
 Data: < _! &#183;    Z&#236; &#183;   > 10 5F 21 0C B7 01 00 00 80 5A EC 0D B7 01 00 00 
{257} normal block at 0x000001B70C2160A0, 16 bytes long.
 Data: <&#192;e! &#183;           > C0 65 21 0C B7 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001B70C215830, 16 bytes long.
 Data: < e! &#183;           > 98 65 21 0C B7 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001B70C20FEA0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{254} normal block at 0x000001B70C216320, 16 bytes long.
 Data: <pe! &#183;           > 70 65 21 0C B7 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001B70C216570, 992 bytes long.
 Data: < c! &#183;   &#160;&#254;  &#183;   > 20 63 21 0C B7 01 00 00 A0 FE 20 0C B7 01 00 00 
{89} normal block at 0x000001B70C20FA80, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{88} normal block at 0x000001B70C20EB00, 16 bytes long.
 Data: <&#160;&#194;  &#183;           > A0 C2 1F 0C B7 01 00 00 00 00 00 00 00 00 00 00 
{87} normal block at 0x000001B70C1FC2A0, 40 bytes long.
 Data: < &#235;  &#183;    &#250;  &#183;   > 00 EB 20 0C B7 01 00 00 80 FA 20 0C B7 01 00 00 
{66} normal block at 0x000001B70C20F2D0, 16 bytes long.
 Data: < &#234;Hb&#247;           > 80 EA 48 62 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001B70C20F280, 16 bytes long.
 Data: <@&#233;Hb&#247;           > 40 E9 48 62 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001B70C20EAB0, 16 bytes long.
 Data: <&#248;WEb&#247;           > F8 57 45 62 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001B70C20F500, 16 bytes long.
 Data: <&#216;WEb&#247;           > D8 57 45 62 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001B70C20E880, 16 bytes long.
 Data: <P Eb&#247;           > 50 04 45 62 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001B70C20EFB0, 16 bytes long.
 Data: <0 Eb&#247;           > 30 04 45 62 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001B70C20F550, 16 bytes long.
 Data: <&#224; Eb&#247;           > E0 02 45 62 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001B70C20E830, 16 bytes long.
 Data: <  Eb&#247;           > 10 04 45 62 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001B70C20ECE0, 16 bytes long.
 Data: <p Eb&#247;           > 70 04 45 62 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001B70C20EB50, 16 bytes long.
 Data: < &#192;Cb&#247;           > 18 C0 43 62 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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