Task 38678500

Name test_958-GPUGRID_TEST_ATM_40STEP_20261023-20-40-RND8057_0
Workunit 31620316
Created 26 Oct 2026, 17:37:23 UTC
Sent 26 Oct 2026, 17:37:28 UTC
Report deadline 31 Oct 2026, 17:37:28 UTC
Received 26 Oct 2026, 18:20:15 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 644675
Run time 25 min 9 sec
CPU time 20 min 59 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 754.00 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>
13:54:11 (47184): wrapper (7.9.26016): starting
13:54:11 (47184): 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
13:54:12 (47184): Library/usr/bin/tar.exe exited; CPU time 0.000000
13:54:12 (47184): 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\21\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\21\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
14:18:01 (47184): C:/Windows/system32/cmd.exe exited; CPU time 1259.218750
14:18:01 (47184): 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: 39747383 bytes.
Dumping objects ->
{3835602} normal block at 0x0000023B74ACF890, 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 0x0000023B74ACF510, 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 0x0000023B74ACF2E0, 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 0x0000023B72CB6560, 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 0x0000023B72CB6C60, 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 0x0000023B74B19990, 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 0x0000023B72CAB610, 8 bytes long.
 Data: <  &#199;r;   > 00 00 C7 72 3B 02 00 00 
{3833973} normal block at 0x0000023B72CAC560, 8 bytes long.
 Data: < &#235;&#146;t;   > 00 EB 92 74 3B 02 00 00 
..\zip\boinc_zip.cpp(122) : {318} normal block at 0x0000023B72CB1CC0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{303} normal block at 0x0000023B72CA8570, 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 0x0000023B72CB75D0, 16 bytes long.
 Data: <X&#132;&#203;r;           > 58 84 CB 72 3B 02 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x0000023B72CB7D00, 16 bytes long.
 Data: <0&#132;&#203;r;           > 30 84 CB 72 3B 02 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x0000023B72CAF870, 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 0x0000023B72CB78F0, 16 bytes long.
 Data: < &#132;&#203;r;           > 08 84 CB 72 3B 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000023B72CB72B0, 16 bytes long.
 Data: <&#224;&#131;&#203;r;           > E0 83 CB 72 3B 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000023B72CB7580, 16 bytes long.
 Data: <&#184;&#131;&#203;r;           > B8 83 CB 72 3B 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000023B72CB71C0, 16 bytes long.
 Data: < &#131;&#203;r;           > 90 83 CB 72 3B 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000023B72CB6870, 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 0x0000023B72CB7530, 16 bytes long.
 Data: <X'&#203;r;           > 58 27 CB 72 3B 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000023B72CAFBD0, 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 0x0000023B72CB7760, 16 bytes long.
 Data: <0'&#203;r;           > 30 27 CB 72 3B 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000023B72CB7E40, 16 bytes long.
 Data: < '&#203;r;           > 08 27 CB 72 3B 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000023B72CB73A0, 16 bytes long.
 Data: <&#224;&&#203;r;           > E0 26 CB 72 3B 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000023B72CB7CB0, 16 bytes long.
 Data: <&#184;&&#203;r;           > B8 26 CB 72 3B 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000023B72CB76C0, 16 bytes long.
 Data: < &&#203;r;           > 90 26 CB 72 3B 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000023B72CB7850, 16 bytes long.
 Data: <h&&#203;r;           > 68 26 CB 72 3B 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000023B72CAFB10, 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 0x0000023B72CB74E0, 16 bytes long.
 Data: <@&&#203;r;           > 40 26 CB 72 3B 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000023B72CB2640, 320 bytes long.
 Data: <&#224;t&#203;r;    &#251;&#202;r;   > E0 74 CB 72 3B 02 00 00 10 FB CA 72 3B 02 00 00 
{282} normal block at 0x0000023B72CB73F0, 16 bytes long.
 Data: <p&#131;&#203;r;           > 70 83 CB 72 3B 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000023B72CB7260, 16 bytes long.
 Data: <H&#131;&#203;r;           > 48 83 CB 72 3B 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000023B72CAFAB0, 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 0x0000023B72CB7670, 16 bytes long.
 Data: < &#131;&#203;r;           > 20 83 CB 72 3B 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000023B72CAFB70, 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 0x0000023B72CB7DF0, 16 bytes long.
 Data: <h&#130;&#203;r;           > 68 82 CB 72 3B 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000023B72CB7B20, 16 bytes long.
 Data: <@&#130;&#203;r;           > 40 82 CB 72 3B 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000023B72CB7490, 16 bytes long.
 Data: < &#130;&#203;r;           > 18 82 CB 72 3B 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000023B72CB7800, 16 bytes long.
 Data: <&#240; &#203;r;           > F0 81 CB 72 3B 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000023B72CB80C0, 16 bytes long.
 Data: <&#200; &#203;r;           > C8 81 CB 72 3B 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000023B72CB7350, 16 bytes long.
 Data: <&#160; &#203;r;           > A0 81 CB 72 3B 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000023B72CB7DA0, 16 bytes long.
 Data: <0j&#203;r;           > 30 6A CB 72 3B 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000023B72CB6A30, 40 bytes long.
 Data: <&#160;}&#203;r;     &#177;t;   > A0 7D CB 72 3B 02 00 00 90 99 B1 74 3B 02 00 00 
{268} normal block at 0x0000023B72CB7D50, 16 bytes long.
 Data: <  &#203;r;           > 80 81 CB 72 3B 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000023B72CB7300, 16 bytes long.
 Data: <X &#203;r;           > 58 81 CB 72 3B 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000023B72CB00B0, 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 0x0000023B72CB7210, 16 bytes long.
 Data: <0 &#203;r;           > 30 81 CB 72 3B 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000023B72CB8130, 992 bytes long.
 Data: < r&#203;r;   &#176; &#203;r;   > 10 72 CB 72 3B 02 00 00 B0 00 CB 72 3B 02 00 00 
{100} normal block at 0x0000023B72CB04D0, 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 0x0000023B72CABE80, 16 bytes long.
 Data: <@f&#203;r;           > 40 66 CB 72 3B 02 00 00 00 00 00 00 00 00 00 00 
{98} normal block at 0x0000023B72CB6640, 40 bytes long.
 Data: < &#190;&#202;r;   &#208; &#203;r;   > 80 BE CA 72 3B 02 00 00 D0 04 CB 72 3B 02 00 00 
{77} normal block at 0x0000023B72CABA70, 16 bytes long.
 Data: < &#234;^0&#246;           > 80 EA 5E 30 F6 7F 00 00 00 00 00 00 00 00 00 00 
{76} normal block at 0x0000023B72CAC240, 16 bytes long.
 Data: <@&#233;^0&#246;           > 40 E9 5E 30 F6 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x0000023B72CABF70, 16 bytes long.
 Data: <&#248;W[0&#246;           > F8 57 5B 30 F6 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x0000023B72CAB890, 16 bytes long.
 Data: <&#216;W[0&#246;           > D8 57 5B 30 F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x0000023B72CABC50, 16 bytes long.
 Data: <P [0&#246;           > 50 04 5B 30 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000023B72CAC510, 16 bytes long.
 Data: <0 [0&#246;           > 30 04 5B 30 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000023B72CAB7A0, 16 bytes long.
 Data: <&#224; [0&#246;           > E0 02 5B 30 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000023B72CABD40, 16 bytes long.
 Data: <  [0&#246;           > 10 04 5B 30 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000023B72CAC1F0, 16 bytes long.
 Data: <p [0&#246;           > 70 04 5B 30 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000023B72CAC0B0, 16 bytes long.
 Data: < &#192;Y0&#246;           > 18 C0 59 30 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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