Task 38675253

Name test_23-GPUGRID_TEST_ATM_40STEP_20261023-21-40-RND6556_1
Workunit 31616969
Created 26 Oct 2026, 7:44:24 UTC
Sent 26 Oct 2026, 7:44:29 UTC
Report deadline 31 Oct 2026, 7:44:29 UTC
Received 26 Oct 2026, 8:31:21 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 613730
Run time 23 min 26 sec
CPU time 22 min 43 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 58,709.55 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 743.24 MB
Peak swap size 10.03 GB
Peak disk usage 3.02 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
09:07:29 (11092): wrapper (7.9.26016): starting
09:07:29 (11092): 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
09:07:30 (11092): Library/usr/bin/tar.exe exited; CPU time 0.000000
09:07:30 (11092): 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
09:30:10 (11092): C:/Windows/system32/cmd.exe exited; CPU time 1363.640625
09:30:10 (11092): 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: 26560839 bytes.
Dumping objects ->
{3835720} normal block at 0x000001AFBC47B940, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835709} normal block at 0x000001AFBC47B8D0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835698} normal block at 0x000001AFBC47BDA0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835687} normal block at 0x000001AFBC47B860, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835676} normal block at 0x000001AFBC47BE80, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835645} normal block at 0x000001AFBE1EBCB0, 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) : {3835632} normal block at 0x000001AFBC450B80, 8 bytes long.
 Data: <  B&#188;&#175;   > 00 00 42 BC AF 01 00 00 
{3833976} normal block at 0x000001AFBC450630, 8 bytes long.
 Data: <P&#228; &#190;&#175;   > 50 E4 0E BE AF 01 00 00 
..\zip\boinc_zip.cpp(122) : {317} normal block at 0x000001AFBC44B090, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x000001AFBC445430, 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 0x000001AFBC458D20, 16 bytes long.
 Data: <X&#145;E&#188;&#175;           > 58 91 45 BC AF 01 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000001AFBC458640, 16 bytes long.
 Data: <0&#145;E&#188;&#175;           > 30 91 45 BC AF 01 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000001AFBC452430, 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 0x000001AFBC458230, 16 bytes long.
 Data: < &#145;E&#188;&#175;           > 08 91 45 BC AF 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001AFBC458B40, 16 bytes long.
 Data: <&#224; E&#188;&#175;           > E0 90 45 BC AF 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001AFBC4587D0, 16 bytes long.
 Data: <&#184; E&#188;&#175;           > B8 90 45 BC AF 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001AFBC458730, 16 bytes long.
 Data: <  E&#188;&#175;           > 90 90 45 BC AF 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001AFBC453E30, 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 0x000001AFBC4584B0, 16 bytes long.
 Data: <&#248;6D&#188;&#175;           > F8 36 44 BC AF 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001AFBC452370, 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 0x000001AFBC457FB0, 16 bytes long.
 Data: <&#208;6D&#188;&#175;           > D0 36 44 BC AF 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001AFBC4582D0, 16 bytes long.
 Data: <&#168;6D&#188;&#175;           > A8 36 44 BC AF 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001AFBC458820, 16 bytes long.
 Data: < 6D&#188;&#175;           > 80 36 44 BC AF 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001AFBC458AF0, 16 bytes long.
 Data: <X6D&#188;&#175;           > 58 36 44 BC AF 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001AFBC458320, 16 bytes long.
 Data: <06D&#188;&#175;           > 30 36 44 BC AF 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001AFBC4585F0, 16 bytes long.
 Data: < 6D&#188;&#175;           > 08 36 44 BC AF 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001AFBC4529D0, 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 0x000001AFBC458140, 16 bytes long.
 Data: <&#224;5D&#188;&#175;           > E0 35 44 BC AF 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001AFBC4435E0, 320 bytes long.
 Data: <@ E&#188;&#175;   &#208;)E&#188;&#175;   > 40 81 45 BC AF 01 00 00 D0 29 45 BC AF 01 00 00 
{281} normal block at 0x000001AFBC458190, 16 bytes long.
 Data: <p E&#188;&#175;           > 70 90 45 BC AF 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001AFBC458CD0, 16 bytes long.
 Data: <H E&#188;&#175;           > 48 90 45 BC AF 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001AFBC4520D0, 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 0x000001AFBC458410, 16 bytes long.
 Data: <  E&#188;&#175;           > 20 90 45 BC AF 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001AFBC452AF0, 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 0x000001AFBC458280, 16 bytes long.
 Data: <h&#143;E&#188;&#175;           > 68 8F 45 BC AF 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001AFBC458AA0, 16 bytes long.
 Data: <@&#143;E&#188;&#175;           > 40 8F 45 BC AF 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001AFBC458A50, 16 bytes long.
 Data: < &#143;E&#188;&#175;           > 18 8F 45 BC AF 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001AFBC458A00, 16 bytes long.
 Data: <&#240;&#142;E&#188;&#175;           > F0 8E 45 BC AF 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001AFBC458780, 16 bytes long.
 Data: <&#200;&#142;E&#188;&#175;           > C8 8E 45 BC AF 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001AFBC4589B0, 16 bytes long.
 Data: <&#160;&#142;E&#188;&#175;           > A0 8E 45 BC AF 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001AFBC458C80, 16 bytes long.
 Data: < BE&#188;&#175;           > 20 42 45 BC AF 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001AFBC454220, 40 bytes long.
 Data: < &#140;E&#188;&#175;   &#176;&#188; &#190;&#175;   > 80 8C 45 BC AF 01 00 00 B0 BC 1E BE AF 01 00 00 
{267} normal block at 0x000001AFBC458C30, 16 bytes long.
 Data: < &#142;E&#188;&#175;           > 80 8E 45 BC AF 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001AFBC4588C0, 16 bytes long.
 Data: <X&#142;E&#188;&#175;           > 58 8E 45 BC AF 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001AFBC452610, 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 0x000001AFBC458D70, 16 bytes long.
 Data: <0&#142;E&#188;&#175;           > 30 8E 45 BC AF 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001AFBC458E30, 992 bytes long.
 Data: <p&#141;E&#188;&#175;    &E&#188;&#175;   > 70 8D 45 BC AF 01 00 00 10 26 45 BC AF 01 00 00 
{99} normal block at 0x000001AFBC452C70, 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 0x000001AFBC4504F0, 16 bytes long.
 Data: <&#176;AE&#188;&#175;           > B0 41 45 BC AF 01 00 00 00 00 00 00 00 00 00 00 
{97} normal block at 0x000001AFBC4541B0, 40 bytes long.
 Data: <&#240; E&#188;&#175;   p,E&#188;&#175;   > F0 04 45 BC AF 01 00 00 70 2C 45 BC AF 01 00 00 
{76} normal block at 0x000001AFBC450A90, 16 bytes long.
 Data: < &#234;  &#246;           > 80 EA 03 80 F6 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x000001AFBC450A40, 16 bytes long.
 Data: <@&#233;  &#246;           > 40 E9 03 80 F6 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x000001AFBC450220, 16 bytes long.
 Data: <&#248;W  &#246;           > F8 57 00 80 F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000001AFBC44FEB0, 16 bytes long.
 Data: <&#216;W  &#246;           > D8 57 00 80 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001AFBC450770, 16 bytes long.
 Data: <P   &#246;           > 50 04 00 80 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001AFBC450BD0, 16 bytes long.
 Data: <0   &#246;           > 30 04 00 80 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001AFBC450950, 16 bytes long.
 Data: <&#224;   &#246;           > E0 02 00 80 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001AFBC450AE0, 16 bytes long.
 Data: <    &#246;           > 10 04 00 80 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001AFBC44FFF0, 16 bytes long.
 Data: <p   &#246;           > 70 04 00 80 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001AFBC450900, 16 bytes long.
 Data: < &#192;&#254; &#246;           > 18 C0 FE 7F F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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