Task 38656037

Name test_331-GPUGRID_TEST_ATM_40STEP_20261023-8-40-RND1209_0
Workunit 31599783
Created 24 Oct 2026, 10:14:42 UTC
Sent 24 Oct 2026, 15:37:00 UTC
Report deadline 29 Oct 2026, 15:37:00 UTC
Received 24 Oct 2026, 23:08:49 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 648105
Run time 41 min 30 sec
CPU time 39 min 57 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 6,806.17 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 658.95 MB
Peak swap size 2.96 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.13</core_client_version>
<![CDATA[
<stderr_txt>
12:23:36 (36668): wrapper (7.9.26016): starting
12:23:36 (36668): 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
12:24:09 (36668): Library/usr/bin/tar.exe exited; CPU time 0.171875
12:24:09 (36668): 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
13:08:36 (36668): C:/Windows/system32/cmd.exe exited; CPU time 2397.359375
13:08:36 (36668): 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: 64543237 bytes.
Dumping objects ->
{3835277} normal block at 0x000001CEDF50C6F0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835266} normal block at 0x000001CEDF50C680, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835255} normal block at 0x000001CEDF50CD10, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835244} normal block at 0x000001CEDF50D100, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835233} normal block at 0x000001CEDF50C760, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835202} normal block at 0x000001CEE1154A40, 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) : {3835189} normal block at 0x000001CEDF4DC7E0, 8 bytes long.
 Data: <  &#228;&#224;&#206;   > 00 00 E4 E0 CE 01 00 00 
{3833987} normal block at 0x000001CEDF4DC880, 8 bytes long.
 Data: < &#244;L&#223;&#206;   > 20 F4 4C DF CE 01 00 00 
..\zip\boinc_zip.cpp(122) : {325} normal block at 0x000001CEDF4E2280, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{310} normal block at 0x000001CEDF4D06F0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{309} normal block at 0x000001CEDF4E8220, 16 bytes long.
 Data: < &#145;N&#223;&#206;           > 98 91 4E DF CE 01 00 00 00 00 00 00 00 00 00 00 
{308} normal block at 0x000001CEDF4E8540, 16 bytes long.
 Data: <p&#145;N&#223;&#206;           > 70 91 4E DF CE 01 00 00 00 00 00 00 00 00 00 00 
{307} normal block at 0x000001CEDF4E57E0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{306} normal block at 0x000001CEDF4E8590, 16 bytes long.
 Data: <H&#145;N&#223;&#206;           > 48 91 4E DF CE 01 00 00 00 00 00 00 00 00 00 00 
{305} normal block at 0x000001CEDF4E8A90, 16 bytes long.
 Data: < &#145;N&#223;&#206;           > 20 91 4E DF CE 01 00 00 00 00 00 00 00 00 00 00 
{304} normal block at 0x000001CEDF4E84F0, 16 bytes long.
 Data: <&#248; N&#223;&#206;           > F8 90 4E DF CE 01 00 00 00 00 00 00 00 00 00 00 
{303} normal block at 0x000001CEDF4E8680, 16 bytes long.
 Data: <&#208; N&#223;&#206;           > D0 90 4E DF CE 01 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x000001CEDF4E0110, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{301} normal block at 0x000001CEDF4E8180, 16 bytes long.
 Data: <&#216; M&#223;&#206;           > D8 8F 4D DF CE 01 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000001CEDF4E4E80, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{299} normal block at 0x000001CEDF4E8130, 16 bytes long.
 Data: <&#176; M&#223;&#206;           > B0 8F 4D DF CE 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001CEDF4E8860, 16 bytes long.
 Data: <  M&#223;&#206;           > 88 8F 4D DF CE 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001CEDF4E8090, 16 bytes long.
 Data: <` M&#223;&#206;           > 60 8F 4D DF CE 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001CEDF4E8D10, 16 bytes long.
 Data: <8 M&#223;&#206;           > 38 8F 4D DF CE 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001CEDF4E84A0, 16 bytes long.
 Data: <  M&#223;&#206;           > 10 8F 4D DF CE 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001CEDF4E8400, 16 bytes long.
 Data: <&#232;&#142;M&#223;&#206;           > E8 8E 4D DF CE 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001CEDF4E59C0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{291} normal block at 0x000001CEDF4E8D60, 16 bytes long.
 Data: <&#192;&#142;M&#223;&#206;           > C0 8E 4D DF CE 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001CEDF4D8EC0, 320 bytes long.
 Data: <` N&#223;&#206;   &#192;YN&#223;&#206;   > 60 8D 4E DF CE 01 00 00 C0 59 4E DF CE 01 00 00 
{289} normal block at 0x000001CEDF4E8040, 16 bytes long.
 Data: <&#176; N&#223;&#206;           > B0 90 4E DF CE 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001CEDF4E81D0, 16 bytes long.
 Data: <  N&#223;&#206;           > 88 90 4E DF CE 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001CEDF4E5960, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{286} normal block at 0x000001CEDF4E83B0, 16 bytes long.
 Data: <` N&#223;&#206;           > 60 90 4E DF CE 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001CEDF4E55A0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{284} normal block at 0x000001CEDF4E8360, 16 bytes long.
 Data: <&#168; N&#223;&#206;           > A8 8F 4E DF CE 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001CEDF4E8310, 16 bytes long.
 Data: <  N&#223;&#206;           > 80 8F 4E DF CE 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001CEDF4E8BD0, 16 bytes long.
 Data: <X N&#223;&#206;           > 58 8F 4E DF CE 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001CEDF4E85E0, 16 bytes long.
 Data: <0 N&#223;&#206;           > 30 8F 4E DF CE 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001CEDF4E82C0, 16 bytes long.
 Data: <  N&#223;&#206;           > 08 8F 4E DF CE 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001CEDF4E8DB0, 16 bytes long.
 Data: <&#224;&#142;N&#223;&#206;           > E0 8E 4E DF CE 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001CEDF4E8810, 16 bytes long.
 Data: <&#224; N&#223;&#206;           > E0 05 4E DF CE 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001CEDF4E05E0, 40 bytes long.
 Data: <  N&#223;&#206;   @J &#225;&#206;   > 10 88 4E DF CE 01 00 00 40 4A 15 E1 CE 01 00 00 
{275} normal block at 0x000001CEDF4E7FF0, 16 bytes long.
 Data: <&#192;&#142;N&#223;&#206;           > C0 8E 4E DF CE 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001CEDF4E8630, 16 bytes long.
 Data: < &#142;N&#223;&#206;           > 98 8E 4E DF CE 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001CEDF4E5540, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{272} normal block at 0x000001CEDF4E8A40, 16 bytes long.
 Data: <p&#142;N&#223;&#206;           > 70 8E 4E DF CE 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001CEDF4E8E70, 992 bytes long.
 Data: <@&#138;N&#223;&#206;   @UN&#223;&#206;   > 40 8A 4E DF CE 01 00 00 40 55 4E DF CE 01 00 00 
{107} normal block at 0x000001CEDF4E5CC0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{106} normal block at 0x000001CEDF4DCD30, 16 bytes long.
 Data: <P N&#223;&#206;           > 50 06 4E DF CE 01 00 00 00 00 00 00 00 00 00 00 
{105} normal block at 0x000001CEDF4E0650, 40 bytes long.
 Data: <0&#205;M&#223;&#206;   &#192;\N&#223;&#206;   > 30 CD 4D DF CE 01 00 00 C0 5C 4E DF CE 01 00 00 
{84} normal block at 0x000001CEDF4DC100, 16 bytes long.
 Data: < &#234;&#145;k&#247;           > 80 EA 91 6B F7 7F 00 00 00 00 00 00 00 00 00 00 
{83} normal block at 0x000001CEDF4DCBA0, 16 bytes long.
 Data: <@&#233;&#145;k&#247;           > 40 E9 91 6B F7 7F 00 00 00 00 00 00 00 00 00 00 
{82} normal block at 0x000001CEDF4DCB50, 16 bytes long.
 Data: <&#248;W&#142;k&#247;           > F8 57 8E 6B F7 7F 00 00 00 00 00 00 00 00 00 00 
{81} normal block at 0x000001CEDF4DCB00, 16 bytes long.
 Data: <&#216;W&#142;k&#247;           > D8 57 8E 6B F7 7F 00 00 00 00 00 00 00 00 00 00 
{80} normal block at 0x000001CEDF4DCA10, 16 bytes long.
 Data: <P &#142;k&#247;           > 50 04 8E 6B F7 7F 00 00 00 00 00 00 00 00 00 00 
{79} normal block at 0x000001CEDF4DC4C0, 16 bytes long.
 Data: <0 &#142;k&#247;           > 30 04 8E 6B F7 7F 00 00 00 00 00 00 00 00 00 00 
{78} normal block at 0x000001CEDF4DCBF0, 16 bytes long.
 Data: <&#224; &#142;k&#247;           > E0 02 8E 6B F7 7F 00 00 00 00 00 00 00 00 00 00 
{77} normal block at 0x000001CEDF4DC600, 16 bytes long.
 Data: <  &#142;k&#247;           > 10 04 8E 6B F7 7F 00 00 00 00 00 00 00 00 00 00 
{76} normal block at 0x000001CEDF4DC330, 16 bytes long.
 Data: <p &#142;k&#247;           > 70 04 8E 6B F7 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x000001CEDF4DC0B0, 16 bytes long.
 Data: < &#192;&#140;k&#247;           > 18 C0 8C 6B F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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