Task 38662446

Name test_1733-GPUGRID_TEST_ATM_2STEP_20261024-1-2-RND3665_1
Workunit 31605621
Created 24 Oct 2026, 19:12:20 UTC
Sent 24 Oct 2026, 19:12:23 UTC
Report deadline 29 Oct 2026, 19:12:23 UTC
Received 25 Oct 2026, 0:13:40 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651032
Run time 1 hours 25 min 55 sec
CPU time 1 hours 16 min 15 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 2,503.42 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 708.86 MB
Peak swap size 6.71 GB
Peak disk usage 3.91 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
00:49:32 (7276): wrapper (7.9.26016): starting
00:49:32 (7276): 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
00:49:35 (7276): Library/usr/bin/tar.exe exited; CPU time 0.015625
00:49:35 (7276): 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 'D:\BOINC\slots\16\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 'D:\BOINC\slots\16\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
02:13:08 (7276): C:/Windows/system32/cmd.exe exited; CPU time 4575.140625
02:13:08 (7276): called boinc_finish(0)
0 bytes in 0 Free Blocks.
456 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: 119573271 bytes.
Dumping objects ->
{3835538} normal block at 0x00000211E2F778A0, 48 bytes long.
 Data: <PATH=D:\BOINC\sl> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835527} normal block at 0x00000211E4BA7550, 32 bytes long.
 Data: <HOME=D:\BOINC\sl> 48 4F 4D 45 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835516} normal block at 0x00000211E4BA74F0, 32 bytes long.
 Data: <TMP=D:\BOINC\slo> 54 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 6F 
{3835505} normal block at 0x00000211E4BA6F50, 32 bytes long.
 Data: <TEMP=D:\BOINC\sl> 54 45 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835494} normal block at 0x00000211E4BA7850, 32 bytes long.
 Data: <TMPDIR=D:\BOINC\> 54 4D 50 44 49 52 3D 44 3A 5C 42 4F 49 4E 43 5C 
{3835463} normal block at 0x00000211E2F779F0, 48 bytes long.
 Data: <PATH=D:\BOINC\sl> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835452} normal block at 0x00000211E2FDC420, 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) : {3835449} normal block at 0x00000211E2F6E2F0, 8 bytes long.
 Data: <  &#199;&#228;    > 00 00 C7 E4 11 02 00 00 
{3834706} normal block at 0x00000211E2FDBE70, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833971} normal block at 0x00000211E2F6EE30, 8 bytes long.
 Data: <&#176;t&#187;&#228;    > B0 74 BB E4 11 02 00 00 
..\zip\boinc_zip.cpp(122) : {317} normal block at 0x00000211E2F6F8F0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x00000211E2F674E0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{301} normal block at 0x00000211E2F760C0, 16 bytes long.
 Data: < u&#247;&#226;            > 98 75 F7 E2 11 02 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x00000211E2F76840, 16 bytes long.
 Data: <pu&#247;&#226;            > 70 75 F7 E2 11 02 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x00000211E2F71760, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{298} normal block at 0x00000211E2F75DF0, 16 bytes long.
 Data: <Hu&#247;&#226;            > 48 75 F7 E2 11 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x00000211E2F767F0, 16 bytes long.
 Data: < u&#247;&#226;            > 20 75 F7 E2 11 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000211E2F76160, 16 bytes long.
 Data: <&#248;t&#247;&#226;            > F8 74 F7 E2 11 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000211E2F76480, 16 bytes long.
 Data: <&#208;t&#247;&#226;            > D0 74 F7 E2 11 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000211E2F77750, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{293} normal block at 0x00000211E2F76390, 16 bytes long.
 Data: <&#168;&#253;&#245;&#226;            > A8 FD F5 E2 11 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000211E2F71160, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{291} normal block at 0x00000211E2F75DA0, 16 bytes long.
 Data: < &#253;&#245;&#226;            > 80 FD F5 E2 11 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000211E2F75D50, 16 bytes long.
 Data: <X&#253;&#245;&#226;            > 58 FD F5 E2 11 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000211E2F76750, 16 bytes long.
 Data: <0&#253;&#245;&#226;            > 30 FD F5 E2 11 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000211E2F76C50, 16 bytes long.
 Data: < &#253;&#245;&#226;            > 08 FD F5 E2 11 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000211E2F76700, 16 bytes long.
 Data: <&#224;&#252;&#245;&#226;            > E0 FC F5 E2 11 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000211E2F76BB0, 16 bytes long.
 Data: <&#184;&#252;&#245;&#226;            > B8 FC F5 E2 11 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000211E2F71C40, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{283} normal block at 0x00000211E2F76980, 16 bytes long.
 Data: < &#252;&#245;&#226;            > 90 FC F5 E2 11 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000211E2F5FC90, 320 bytes long.
 Data: < i&#247;&#226;    @ &#247;&#226;    > 80 69 F7 E2 11 02 00 00 40 1C F7 E2 11 02 00 00 
{281} normal block at 0x00000211E2F76C00, 16 bytes long.
 Data: <&#176;t&#247;&#226;            > B0 74 F7 E2 11 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000211E2F764D0, 16 bytes long.
 Data: < t&#247;&#226;            > 88 74 F7 E2 11 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000211E2F713A0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{278} normal block at 0x00000211E2F76AC0, 16 bytes long.
 Data: <`t&#247;&#226;            > 60 74 F7 E2 11 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000211E2F71280, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{276} normal block at 0x00000211E2F76A70, 16 bytes long.
 Data: <&#168;s&#247;&#226;            > A8 73 F7 E2 11 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000211E2F762A0, 16 bytes long.
 Data: < s&#247;&#226;            > 80 73 F7 E2 11 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000211E2F76B10, 16 bytes long.
 Data: <Xs&#247;&#226;            > 58 73 F7 E2 11 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000211E2F76250, 16 bytes long.
 Data: <0s&#247;&#226;            > 30 73 F7 E2 11 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000211E2F76930, 16 bytes long.
 Data: < s&#247;&#226;            > 08 73 F7 E2 11 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000211E2F767A0, 16 bytes long.
 Data: <&#224;r&#247;&#226;            > E0 72 F7 E2 11 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000211E2F76A20, 16 bytes long.
 Data: <&#224; &#247;&#226;            > E0 07 F7 E2 11 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000211E2F707E0, 40 bytes long.
 Data: < j&#247;&#226;    &#240;y&#247;&#226;    > 20 6A F7 E2 11 02 00 00 F0 79 F7 E2 11 02 00 00 
{267} normal block at 0x00000211E2F75D00, 16 bytes long.
 Data: <&#192;r&#247;&#226;            > C0 72 F7 E2 11 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000211E2F75F30, 16 bytes long.
 Data: < r&#247;&#226;            > 98 72 F7 E2 11 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000211E2F71220, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{264} normal block at 0x00000211E2F766B0, 16 bytes long.
 Data: <pr&#247;&#226;            > 70 72 F7 E2 11 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000211E2F77270, 992 bytes long.
 Data: <&#176;f&#247;&#226;      &#247;&#226;    > B0 66 F7 E2 11 02 00 00 20 12 F7 E2 11 02 00 00 
{99} normal block at 0x00000211E2F71820, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{98} normal block at 0x00000211E2F6EBB0, 16 bytes long.
 Data: <P &#245;&#226;            > 50 98 F5 E2 11 02 00 00 00 00 00 00 00 00 00 00 
{97} normal block at 0x00000211E2F59850, 40 bytes long.
 Data: <&#176;&#235;&#246;&#226;      &#247;&#226;    > B0 EB F6 E2 11 02 00 00 20 18 F7 E2 11 02 00 00 
{76} normal block at 0x00000211E2F6E520, 16 bytes long.
 Data: < &#234;b&#185;&#246;           > 80 EA 62 B9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x00000211E2F6E930, 16 bytes long.
 Data: <@&#233;b&#185;&#246;           > 40 E9 62 B9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x00000211E2F6E430, 16 bytes long.
 Data: <&#248;W_&#185;&#246;           > F8 57 5F B9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x00000211E2F6E5C0, 16 bytes long.
 Data: <&#216;W_&#185;&#246;           > D8 57 5F B9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x00000211E2F6E9D0, 16 bytes long.
 Data: <P _&#185;&#246;           > 50 04 5F B9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x00000211E2F6E4D0, 16 bytes long.
 Data: <0 _&#185;&#246;           > 30 04 5F B9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000211E2F6E840, 16 bytes long.
 Data: <&#224; _&#185;&#246;           > E0 02 5F B9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000211E2F6E390, 16 bytes long.
 Data: <  _&#185;&#246;           > 10 04 5F B9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000211E2F6EF20, 16 bytes long.
 Data: <p _&#185;&#246;           > 70 04 5F B9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000211E2F6E200, 16 bytes long.
 Data: < &#192;]&#185;&#246;           > 18 C0 5D B9 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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