Task 38684510

Name test_726-GPUGRID_TEST_ATM_40STEP_20261023-39-40-RND1953_0
Workunit 31626022
Created 27 Oct 2026, 16:43:56 UTC
Sent 27 Oct 2026, 16:44:00 UTC
Report deadline 1 Nov 2026, 16:44:00 UTC
Received 27 Oct 2026, 17:41:05 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 626568
Run time 23 min 25 sec
CPU time 22 min 47 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 82,578.99 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 744.42 MB
Peak swap size 13.16 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
18:18:05 (3880): wrapper (7.9.26016): starting
18:18:05 (3880): 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
18:18:06 (3880): Library/usr/bin/tar.exe exited; CPU time 0.000000
18:18:06 (3880): 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\6\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\6\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
18:40:51 (3880): C:/Windows/system32/cmd.exe exited; CPU time 1367.671875
18:40:51 (3880): called boinc_finish(0)
0 bytes in 0 Free Blocks.
536 bytes in 8 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: 23389331 bytes.
Dumping objects ->
{3835329} normal block at 0x000001CA59CECD30, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835318} normal block at 0x000001CA59CEC860, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835307} normal block at 0x000001CA59CED120, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835296} normal block at 0x000001CA59CEC7F0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835285} normal block at 0x000001CA59CEC780, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835254} normal block at 0x000001CA59CEB930, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835243} normal block at 0x000001CA59D1EBE0, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
..\api\boinc_api.cpp(309) : {3835240} normal block at 0x000001CA59CBEFC0, 8 bytes long.
 Data: <   Z&#202;   > 00 00 0B 5A CA 01 00 00 
{3834594} normal block at 0x000001CA59D1EB10, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833967} normal block at 0x000001CA59CBF740, 8 bytes long.
 Data: <pX&#159;[&#202;   > 70 58 9F 5B CA 01 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x000001CA59CC30E0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000001CA59CB7CF0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{299} normal block at 0x000001CA59CC7AC0, 16 bytes long.
 Data: <&#168;~&#204;Y&#202;           > A8 7E CC 59 CA 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001CA59CC7480, 16 bytes long.
 Data: < ~&#204;Y&#202;           > 80 7E CC 59 CA 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001CA59CC05D0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{296} normal block at 0x000001CA59CC7390, 16 bytes long.
 Data: <X~&#204;Y&#202;           > 58 7E CC 59 CA 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001CA59CC7660, 16 bytes long.
 Data: <0~&#204;Y&#202;           > 30 7E CC 59 CA 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001CA59CC7160, 16 bytes long.
 Data: < ~&#204;Y&#202;           > 08 7E CC 59 CA 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001CA59CC7520, 16 bytes long.
 Data: <&#224;}&#204;Y&#202;           > E0 7D CC 59 CA 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001CA59CC4FB0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{291} normal block at 0x000001CA59CC6DF0, 16 bytes long.
 Data: <xg&#204;Y&#202;           > 78 67 CC 59 CA 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001CA59CC0E70, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{289} normal block at 0x000001CA59CC6E40, 16 bytes long.
 Data: <Pg&#204;Y&#202;           > 50 67 CC 59 CA 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001CA59CC7070, 16 bytes long.
 Data: <(g&#204;Y&#202;           > 28 67 CC 59 CA 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001CA59CC6F30, 16 bytes long.
 Data: < g&#204;Y&#202;           > 00 67 CC 59 CA 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001CA59CC7020, 16 bytes long.
 Data: <&#216;f&#204;Y&#202;           > D8 66 CC 59 CA 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001CA59CC78E0, 16 bytes long.
 Data: <&#176;f&#204;Y&#202;           > B0 66 CC 59 CA 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001CA59CC6EE0, 16 bytes long.
 Data: < f&#204;Y&#202;           > 88 66 CC 59 CA 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001CA59CC0F90, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{281} normal block at 0x000001CA59CC7980, 16 bytes long.
 Data: <`f&#204;Y&#202;           > 60 66 CC 59 CA 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001CA59CC6660, 320 bytes long.
 Data: < y&#204;Y&#202;     &#204;Y&#202;   > 80 79 CC 59 CA 01 00 00 90 0F CC 59 CA 01 00 00 
{279} normal block at 0x000001CA59CC6FD0, 16 bytes long.
 Data: <&#192;}&#204;Y&#202;           > C0 7D CC 59 CA 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001CA59CC7840, 16 bytes long.
 Data: < }&#204;Y&#202;           > 98 7D CC 59 CA 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001CA59CC11D0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{276} normal block at 0x000001CA59CC7890, 16 bytes long.
 Data: <p}&#204;Y&#202;           > 70 7D CC 59 CA 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001CA59CC0BD0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{274} normal block at 0x000001CA59CC6E90, 16 bytes long.
 Data: <&#184;|&#204;Y&#202;           > B8 7C CC 59 CA 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001CA59CC7A70, 16 bytes long.
 Data: < |&#204;Y&#202;           > 90 7C CC 59 CA 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001CA59CC7340, 16 bytes long.
 Data: <h|&#204;Y&#202;           > 68 7C CC 59 CA 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001CA59CC7110, 16 bytes long.
 Data: <@|&#204;Y&#202;           > 40 7C CC 59 CA 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001CA59CC6D00, 16 bytes long.
 Data: < |&#204;Y&#202;           > 18 7C CC 59 CA 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001CA59CC7610, 16 bytes long.
 Data: <&#240;{&#204;Y&#202;           > F0 7B CC 59 CA 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001CA59CC79D0, 16 bytes long.
 Data: <&#192;R&#204;Y&#202;           > C0 52 CC 59 CA 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001CA59CC52C0, 40 bytes long.
 Data: <&#208;y&#204;Y&#202;   0&#185;&#206;Y&#202;   > D0 79 CC 59 CA 01 00 00 30 B9 CE 59 CA 01 00 00 
{265} normal block at 0x000001CA59CC6F80, 16 bytes long.
 Data: <&#208;{&#204;Y&#202;           > D0 7B CC 59 CA 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001CA59CC75C0, 16 bytes long.
 Data: <&#168;{&#204;Y&#202;           > A8 7B CC 59 CA 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001CA59CC0B10, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{262} normal block at 0x000001CA59CC7430, 16 bytes long.
 Data: < {&#204;Y&#202;           > 80 7B CC 59 CA 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001CA59CC7B80, 992 bytes long.
 Data: <0t&#204;Y&#202;     &#204;Y&#202;   > 30 74 CC 59 CA 01 00 00 10 0B CC 59 CA 01 00 00 
{97} normal block at 0x000001CA59CC0510, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{96} normal block at 0x000001CA59CBF470, 16 bytes long.
 Data: < P&#204;Y&#202;           > 90 50 CC 59 CA 01 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x000001CA59CC5090, 40 bytes long.
 Data: <p&#244;&#203;Y&#202;     &#204;Y&#202;   > 70 F4 CB 59 CA 01 00 00 10 05 CC 59 CA 01 00 00 
{74} normal block at 0x000001CA59CBF650, 16 bytes long.
 Data: < &#234;&#196;~&#247;           > 80 EA C4 7E F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000001CA59CBF240, 16 bytes long.
 Data: <@&#233;&#196;~&#247;           > 40 E9 C4 7E F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001CA59CBEE30, 16 bytes long.
 Data: <&#248;W&#193;~&#247;           > F8 57 C1 7E F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001CA59CBEE80, 16 bytes long.
 Data: <&#216;W&#193;~&#247;           > D8 57 C1 7E F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001CA59CBE9D0, 16 bytes long.
 Data: <P &#193;~&#247;           > 50 04 C1 7E F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001CA59CBEF70, 16 bytes long.
 Data: <0 &#193;~&#247;           > 30 04 C1 7E F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001CA59CBEC50, 16 bytes long.
 Data: <&#224; &#193;~&#247;           > E0 02 C1 7E F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001CA59CBF830, 16 bytes long.
 Data: <  &#193;~&#247;           > 10 04 C1 7E F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001CA59CBF920, 16 bytes long.
 Data: <p &#193;~&#247;           > 70 04 C1 7E F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001CA59CBEB60, 16 bytes long.
 Data: < &#192;&#191;~&#247;           > 18 C0 BF 7E F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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