Task 38676036

Name test_320-GPUGRID_TEST_ATM_40STEP_20261023-23-40-RND1714_0
Workunit 31617972
Created 26 Oct 2026, 10:04:19 UTC
Sent 26 Oct 2026, 10:04:23 UTC
Report deadline 31 Oct 2026, 10:04:23 UTC
Received 26 Oct 2026, 11:09:28 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 654854
Run time 32 min 23 sec
CPU time 31 min 48 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 741.97 MB
Peak swap size 12.90 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
05:37:13 (3880): wrapper (7.9.26016): starting
05:37:13 (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
05:37:14 (3880): Library/usr/bin/tar.exe exited; CPU time 0.000000
05:37:14 (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\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
06:09:07 (3880): C:/Windows/system32/cmd.exe exited; CPU time 1908.171875
06:09:07 (3880): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 28345413 bytes.
Dumping objects ->
{3835546} normal block at 0x000001DADFE58700, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835535} normal block at 0x000001DADE044600, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835524} normal block at 0x000001DADE044590, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835513} normal block at 0x000001DADE044520, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835502} normal block at 0x000001DADE0447C0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835471} normal block at 0x000001DADFE69900, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835460} normal block at 0x000001DADFE7E0F0, 102 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) : {3835457} normal block at 0x000001DADE03F1A0, 8 bytes long.
 Data: <  &#201;&#223;&#218;   > 00 00 C9 DF DA 01 00 00 
{3834682} normal block at 0x000001DADFE7E300, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833957} normal block at 0x000001DADE03E840, 8 bytes long.
 Data: < F&#236;&#223;&#218;   > 10 46 EC DF DA 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001DADE040F90, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001DADE0361F0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x000001DADE045F70, 16 bytes long.
 Data: <&#168;c &#222;&#218;           > A8 63 04 DE DA 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001DADE045570, 16 bytes long.
 Data: < c &#222;&#218;           > 80 63 04 DE DA 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001DADE0401E0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x000001DADE045980, 16 bytes long.
 Data: <Xc &#222;&#218;           > 58 63 04 DE DA 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001DADE045750, 16 bytes long.
 Data: <0c &#222;&#218;           > 30 63 04 DE DA 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001DADE0452A0, 16 bytes long.
 Data: < c &#222;&#218;           > 08 63 04 DE DA 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001DADE045930, 16 bytes long.
 Data: <&#224;b &#222;&#218;           > E0 62 04 DE DA 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001DADE044B40, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x000001DADE045480, 16 bytes long.
 Data: <X  &#222;&#218;           > 58 8F 03 DE DA 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001DADE03FEE0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x000001DADE0454D0, 16 bytes long.
 Data: <0  &#222;&#218;           > 30 8F 03 DE DA 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001DADE045200, 16 bytes long.
 Data: <   &#222;&#218;           > 08 8F 03 DE DA 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001DADE0456B0, 16 bytes long.
 Data: <&#224;&#142; &#222;&#218;           > E0 8E 03 DE DA 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001DADE0451B0, 16 bytes long.
 Data: <&#184;&#142; &#222;&#218;           > B8 8E 03 DE DA 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001DADE045430, 16 bytes long.
 Data: < &#142; &#222;&#218;           > 90 8E 03 DE DA 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001DADE045890, 16 bytes long.
 Data: <h&#142; &#222;&#218;           > 68 8E 03 DE DA 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001DADE03FFA0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x000001DADE045700, 16 bytes long.
 Data: <@&#142; &#222;&#218;           > 40 8E 03 DE DA 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001DADE038E40, 320 bytes long.
 Data: < W &#222;&#218;   &#160;&#255; &#222;&#218;   > 00 57 04 DE DA 01 00 00 A0 FF 03 DE DA 01 00 00 
{274} normal block at 0x000001DADE045520, 16 bytes long.
 Data: <&#192;b &#222;&#218;           > C0 62 04 DE DA 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001DADE045A20, 16 bytes long.
 Data: < b &#222;&#218;           > 98 62 04 DE DA 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001DADE03F760, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x000001DADE045110, 16 bytes long.
 Data: <pb &#222;&#218;           > 70 62 04 DE DA 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001DADE040180, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x000001DADE045CA0, 16 bytes long.
 Data: <&#184;a &#222;&#218;           > B8 61 04 DE DA 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001DADE045BB0, 16 bytes long.
 Data: < a &#222;&#218;           > 90 61 04 DE DA 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001DADE0450C0, 16 bytes long.
 Data: <ha &#222;&#218;           > 68 61 04 DE DA 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001DADE045840, 16 bytes long.
 Data: <@a &#222;&#218;           > 40 61 04 DE DA 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001DADE045A70, 16 bytes long.
 Data: < a &#222;&#218;           > 18 61 04 DE DA 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001DADE046010, 16 bytes long.
 Data: <&#240;` &#222;&#218;           > F0 60 04 DE DA 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001DADE0457F0, 16 bytes long.
 Data: <&#224;F &#222;&#218;           > E0 46 04 DE DA 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001DADE0446E0, 40 bytes long.
 Data: <&#240;W &#222;&#218;     &#230;&#223;&#218;   > F0 57 04 DE DA 01 00 00 00 99 E6 DF DA 01 00 00 
{260} normal block at 0x000001DADE045AC0, 16 bytes long.
 Data: <&#208;` &#222;&#218;           > D0 60 04 DE DA 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001DADE045160, 16 bytes long.
 Data: <&#168;` &#222;&#218;           > A8 60 04 DE DA 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001DADE03F700, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x000001DADE045E80, 16 bytes long.
 Data: < ` &#222;&#218;           > 80 60 04 DE DA 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001DADE046080, 992 bytes long.
 Data: < ^ &#222;&#218;    &#247; &#222;&#218;   > 80 5E 04 DE DA 01 00 00 00 F7 03 DE DA 01 00 00 
{92} normal block at 0x000001DADE040360, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x000001DADE03E7A0, 16 bytes long.
 Data: < &#193; &#222;&#218;           > 80 C1 02 DE DA 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000001DADE02C180, 40 bytes long.
 Data: <&#160;&#231; &#222;&#218;   `  &#222;&#218;   > A0 E7 03 DE DA 01 00 00 60 03 04 DE DA 01 00 00 
{69} normal block at 0x000001DADE03F4C0, 16 bytes long.
 Data: < &#234;&#223;&#200;&#246;           > 80 EA DF C8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001DADE03E980, 16 bytes long.
 Data: <@&#233;&#223;&#200;&#246;           > 40 E9 DF C8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001DADE03ECF0, 16 bytes long.
 Data: <&#248;W&#220;&#200;&#246;           > F8 57 DC C8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001DADE03F3D0, 16 bytes long.
 Data: <&#216;W&#220;&#200;&#246;           > D8 57 DC C8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001DADE03EB10, 16 bytes long.
 Data: <P &#220;&#200;&#246;           > 50 04 DC C8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001DADE03EFC0, 16 bytes long.
 Data: <0 &#220;&#200;&#246;           > 30 04 DC C8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001DADE03E930, 16 bytes long.
 Data: <&#224; &#220;&#200;&#246;           > E0 02 DC C8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001DADE03E750, 16 bytes long.
 Data: <  &#220;&#200;&#246;           > 10 04 DC C8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001DADE03EBB0, 16 bytes long.
 Data: <p &#220;&#200;&#246;           > 70 04 DC C8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001DADE03EAC0, 16 bytes long.
 Data: < &#192;&#218;&#200;&#246;           > 18 C0 DA C8 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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