Task 38686336

Name test_83-GPUGRID_TEST_ATM_40STEP_20261023-17-40-RND0085_0
Workunit 31627771
Created 28 Oct 2026, 2:01:51 UTC
Sent 28 Oct 2026, 2:01:58 UTC
Report deadline 2 Nov 2026, 2:01:58 UTC
Received 28 Oct 2026, 2:52:51 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 644675
Run time 28 min 35 sec
CPU time 22 min 13 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 56,774.19 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 754.20 MB
Peak swap size 10.04 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.13</core_client_version>
<![CDATA[
<stderr_txt>
22:23:09 (54720): wrapper (7.9.26016): starting
22:23:09 (54720): 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
22:23:11 (54720): Library/usr/bin/tar.exe exited; CPU time 0.000000
22:23:11 (54720): 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\19\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\19\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
22:50:29 (54720): C:/Windows/system32/cmd.exe exited; CPU time 1333.546875
22:50:29 (54720): 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: 44588923 bytes.
Dumping objects ->
{3835602} normal block at 0x000001832CEAF430, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835591} normal block at 0x000001832CEAFAC0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835580} normal block at 0x000001832CEAF820, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835569} normal block at 0x000001832B196B20, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835558} normal block at 0x000001832B196AB0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835527} normal block at 0x000001832CEFC050, 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) : {3835514} normal block at 0x000001832B18BE00, 8 bytes long.
 Data: <  X+&#131;   > 00 00 58 2B 83 01 00 00 
{3833973} normal block at 0x000001832B18C580, 8 bytes long.
 Data: <&#208;t&#245;,&#131;   > D0 74 F5 2C 83 01 00 00 
..\zip\boinc_zip.cpp(122) : {318} normal block at 0x000001832B1923F0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{303} normal block at 0x000001832B187B90, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{302} normal block at 0x000001832B197690, 16 bytes long.
 Data: <(&#137; +&#131;           > 28 89 19 2B 83 01 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x000001832B197730, 16 bytes long.
 Data: < &#137; +&#131;           > 00 89 19 2B 83 01 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000001832B190E60, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{299} normal block at 0x000001832B1981D0, 16 bytes long.
 Data: <&#216;  +&#131;           > D8 88 19 2B 83 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001832B197910, 16 bytes long.
 Data: <&#176;  +&#131;           > B0 88 19 2B 83 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001832B1984A0, 16 bytes long.
 Data: <   +&#131;           > 88 88 19 2B 83 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001832B1983B0, 16 bytes long.
 Data: <`  +&#131;           > 60 88 19 2B 83 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001832B1968F0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{294} normal block at 0x000001832B1984F0, 16 bytes long.
 Data: <   +&#131;           > 18 05 18 2B 83 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001832B190E00, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{292} normal block at 0x000001832B197FF0, 16 bytes long.
 Data: <&#240;  +&#131;           > F0 04 18 2B 83 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001832B197D70, 16 bytes long.
 Data: <&#200;  +&#131;           > C8 04 18 2B 83 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001832B197A00, 16 bytes long.
 Data: <&#160;  +&#131;           > A0 04 18 2B 83 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001832B197B90, 16 bytes long.
 Data: <x  +&#131;           > 78 04 18 2B 83 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001832B1982C0, 16 bytes long.
 Data: <P  +&#131;           > 50 04 18 2B 83 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001832B197D20, 16 bytes long.
 Data: <(  +&#131;           > 28 04 18 2B 83 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001832B190620, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{284} normal block at 0x000001832B198310, 16 bytes long.
 Data: <   +&#131;           > 00 04 18 2B 83 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001832B180400, 320 bytes long.
 Data: < &#131; +&#131;      +&#131;   > 10 83 19 2B 83 01 00 00 20 06 19 2B 83 01 00 00 
{282} normal block at 0x000001832B198540, 16 bytes long.
 Data: <@  +&#131;           > 40 88 19 2B 83 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001832B1978C0, 16 bytes long.
 Data: <   +&#131;           > 18 88 19 2B 83 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001832B190AA0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{279} normal block at 0x000001832B197820, 16 bytes long.
 Data: <&#240;&#135; +&#131;           > F0 87 19 2B 83 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001832B190560, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{277} normal block at 0x000001832B197C30, 16 bytes long.
 Data: <8&#135; +&#131;           > 38 87 19 2B 83 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001832B1980E0, 16 bytes long.
 Data: < &#135; +&#131;           > 10 87 19 2B 83 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001832B198360, 16 bytes long.
 Data: <&#232;&#134; +&#131;           > E8 86 19 2B 83 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001832B198040, 16 bytes long.
 Data: <&#192;&#134; +&#131;           > C0 86 19 2B 83 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001832B198400, 16 bytes long.
 Data: < &#134; +&#131;           > 98 86 19 2B 83 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001832B197E60, 16 bytes long.
 Data: <p&#134; +&#131;           > 70 86 19 2B 83 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001832B197780, 16 bytes long.
 Data: <Pf +&#131;           > 50 66 19 2B 83 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001832B196650, 40 bytes long.
 Data: < w +&#131;   P&#192;&#239;,&#131;   > 80 77 19 2B 83 01 00 00 50 C0 EF 2C 83 01 00 00 
{268} normal block at 0x000001832B197A50, 16 bytes long.
 Data: <P&#134; +&#131;           > 50 86 19 2B 83 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001832B198450, 16 bytes long.
 Data: <(&#134; +&#131;           > 28 86 19 2B 83 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001832B1903E0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{265} normal block at 0x000001832B1977D0, 16 bytes long.
 Data: < &#134; +&#131;           > 00 86 19 2B 83 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001832B198600, 992 bytes long.
 Data: <&#208;w +&#131;   &#224;  +&#131;   > D0 77 19 2B 83 01 00 00 E0 03 19 2B 83 01 00 00 
{100} normal block at 0x000001832B190500, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{99} normal block at 0x000001832B18C800, 16 bytes long.
 Data: <Pm +&#131;           > 50 6D 19 2B 83 01 00 00 00 00 00 00 00 00 00 00 
{98} normal block at 0x000001832B196D50, 40 bytes long.
 Data: < &#200; +&#131;      +&#131;   > 00 C8 18 2B 83 01 00 00 00 05 19 2B 83 01 00 00 
{77} normal block at 0x000001832B18C0D0, 16 bytes long.
 Data: < &#234;&#230;'&#247;           > 80 EA E6 27 F7 7F 00 00 00 00 00 00 00 00 00 00 
{76} normal block at 0x000001832B18C3F0, 16 bytes long.
 Data: <@&#233;&#230;'&#247;           > 40 E9 E6 27 F7 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x000001832B18C440, 16 bytes long.
 Data: <&#248;W&#227;'&#247;           > F8 57 E3 27 F7 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x000001832B18BC70, 16 bytes long.
 Data: <&#216;W&#227;'&#247;           > D8 57 E3 27 F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000001832B18BD60, 16 bytes long.
 Data: <P &#227;'&#247;           > 50 04 E3 27 F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001832B18BCC0, 16 bytes long.
 Data: <0 &#227;'&#247;           > 30 04 E3 27 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001832B18BF40, 16 bytes long.
 Data: <&#224; &#227;'&#247;           > E0 02 E3 27 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001832B18C530, 16 bytes long.
 Data: <  &#227;'&#247;           > 10 04 E3 27 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001832B18C2B0, 16 bytes long.
 Data: <p &#227;'&#247;           > 70 04 E3 27 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001832B18C210, 16 bytes long.
 Data: < &#192;&#225;'&#247;           > 18 C0 E1 27 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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