Task 38698262

Name test_521-GPUGRID_TEST_ATM_40STEP_20261023-37-40-RND0259_0
Workunit 31638789
Created 2 Nov 2026, 7:36:07 UTC
Sent 2 Nov 2026, 7:36:12 UTC
Report deadline 7 Nov 2026, 7:36:12 UTC
Received 2 Nov 2026, 8:11:42 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 602552
Run time 34 min 3 sec
CPU time 33 min 18 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 12,741.16 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 729.10 MB
Peak swap size 9.88 GB
Peak disk usage 4.20 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
18:37:20 (4620): wrapper (7.9.26016): starting
18:37:20 (4620): 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
18:37:21 (4620): Library/usr/bin/tar.exe exited; CPU time 0.000000
18:37:21 (4620): 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\0\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\0\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
19:10:44 (4620): C:/Windows/system32/cmd.exe exited; CPU time 1998.171875
19:10:44 (4620): 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: 43667415 bytes.
Dumping objects ->
{3835596} normal block at 0x0000026D5F0ED5E0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835585} normal block at 0x0000026D5F0ED340, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835574} normal block at 0x0000026D5D2A5200, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835563} normal block at 0x0000026D5D2A5040, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835552} normal block at 0x0000026D5D2A4F60, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835521} normal block at 0x0000026D5F08A170, 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) : {3835508} normal block at 0x0000026D5D29DC70, 8 bytes long.
 Data: <   ]m   > 00 00 8D 5D 6D 02 00 00 
{3833971} normal block at 0x0000026D5D29DEA0, 8 bytes long.
 Data: < &#234;7]m   > 80 EA 37 5D 6D 02 00 00 
..\zip\boinc_zip.cpp(122) : {317} normal block at 0x0000026D5D2A1900, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x0000026D5D2964B0, 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 0x0000026D5D2A6620, 16 bytes long.
 Data: <Xj*]m           > 58 6A 2A 5D 6D 02 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x0000026D5D2A6080, 16 bytes long.
 Data: <0j*]m           > 30 6A 2A 5D 6D 02 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x0000026D5D29F060, 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 0x0000026D5D2A64E0, 16 bytes long.
 Data: < j*]m           > 08 6A 2A 5D 6D 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000026D5D2A6300, 16 bytes long.
 Data: <&#224;i*]m           > E0 69 2A 5D 6D 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000026D5D2A5F90, 16 bytes long.
 Data: <&#184;i*]m           > B8 69 2A 5D 6D 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000026D5D2A5B80, 16 bytes long.
 Data: < i*]m           > 90 69 2A 5D 6D 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000026D5D2A55F0, 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 0x0000026D5D2A65D0, 16 bytes long.
 Data: < &#232;(]m           > 18 E8 28 5D 6D 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000026D5D29EDC0, 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 0x0000026D5D2A6530, 16 bytes long.
 Data: <&#240;&#231;(]m           > F0 E7 28 5D 6D 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000026D5D2A5B30, 16 bytes long.
 Data: <&#200;&#231;(]m           > C8 E7 28 5D 6D 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000026D5D2A5950, 16 bytes long.
 Data: <&#160;&#231;(]m           > A0 E7 28 5D 6D 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000026D5D2A59A0, 16 bytes long.
 Data: <x&#231;(]m           > 78 E7 28 5D 6D 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000026D5D2A5D60, 16 bytes long.
 Data: <P&#231;(]m           > 50 E7 28 5D 6D 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000026D5D2A5AE0, 16 bytes long.
 Data: <(&#231;(]m           > 28 E7 28 5D 6D 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000026D5D29F540, 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 0x0000026D5D2A5C70, 16 bytes long.
 Data: < &#231;(]m           > 00 E7 28 5D 6D 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000026D5D28E700, 320 bytes long.
 Data: <p\*]m   @&#245;)]m   > 70 5C 2A 5D 6D 02 00 00 40 F5 29 5D 6D 02 00 00 
{281} normal block at 0x0000026D5D2A6580, 16 bytes long.
 Data: <pi*]m           > 70 69 2A 5D 6D 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000026D5D2A5D10, 16 bytes long.
 Data: <Hi*]m           > 48 69 2A 5D 6D 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000026D5D29EFA0, 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 0x0000026D5D2A5A90, 16 bytes long.
 Data: < i*]m           > 20 69 2A 5D 6D 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000026D5D29ED60, 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 0x0000026D5D2A63F0, 16 bytes long.
 Data: <hh*]m           > 68 68 2A 5D 6D 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000026D5D2A5860, 16 bytes long.
 Data: <@h*]m           > 40 68 2A 5D 6D 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000026D5D2A62B0, 16 bytes long.
 Data: < h*]m           > 18 68 2A 5D 6D 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000026D5D2A5A40, 16 bytes long.
 Data: <&#240;g*]m           > F0 67 2A 5D 6D 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000026D5D2A5E50, 16 bytes long.
 Data: <&#200;g*]m           > C8 67 2A 5D 6D 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000026D5D2A5E00, 16 bytes long.
 Data: <&#160;g*]m           > A0 67 2A 5D 6D 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000026D5D2A6210, 16 bytes long.
 Data: <&#176;P*]m           > B0 50 2A 5D 6D 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000026D5D2A50B0, 40 bytes long.
 Data: < b*]m   p&#161; _m   > 10 62 2A 5D 6D 02 00 00 70 A1 08 5F 6D 02 00 00 
{267} normal block at 0x0000026D5D2A6260, 16 bytes long.
 Data: < g*]m           > 80 67 2A 5D 6D 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000026D5D2A63A0, 16 bytes long.
 Data: <Xg*]m           > 58 67 2A 5D 6D 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000026D5D29ED00, 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 0x0000026D5D2A61C0, 16 bytes long.
 Data: <0g*]m           > 30 67 2A 5D 6D 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000026D5D2A6730, 992 bytes long.
 Data: <&#192;a*]m    &#237;)]m   > C0 61 2A 5D 6D 02 00 00 00 ED 29 5D 6D 02 00 00 
{99} normal block at 0x0000026D5D29F960, 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 0x0000026D5D29DA40, 16 bytes long.
 Data: < &#246;(]m           > 10 F6 28 5D 6D 02 00 00 00 00 00 00 00 00 00 00 
{97} normal block at 0x0000026D5D28F610, 40 bytes long.
 Data: <@&#218;)]m   `&#249;)]m   > 40 DA 29 5D 6D 02 00 00 60 F9 29 5D 6D 02 00 00 
{76} normal block at 0x0000026D5D29DC20, 16 bytes long.
 Data: < &#234;&#158; &#247;           > 80 EA 9E 19 F7 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x0000026D5D29DFE0, 16 bytes long.
 Data: <@&#233;&#158; &#247;           > 40 E9 9E 19 F7 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x0000026D5D29DF90, 16 bytes long.
 Data: <&#248;W&#155; &#247;           > F8 57 9B 19 F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x0000026D5D29D900, 16 bytes long.
 Data: <&#216;W&#155; &#247;           > D8 57 9B 19 F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000026D5D29D680, 16 bytes long.
 Data: <P &#155; &#247;           > 50 04 9B 19 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000026D5D29DEF0, 16 bytes long.
 Data: <0 &#155; &#247;           > 30 04 9B 19 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000026D5D29DD10, 16 bytes long.
 Data: <&#224; &#155; &#247;           > E0 02 9B 19 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000026D5D29DBD0, 16 bytes long.
 Data: <  &#155; &#247;           > 10 04 9B 19 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000026D5D29DE50, 16 bytes long.
 Data: <p &#155; &#247;           > 70 04 9B 19 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000026D5D29D9F0, 16 bytes long.
 Data: < &#192;  &#247;           > 18 C0 99 19 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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