Task 38678983

Name test_397-GPUGRID_TEST_ATM_40STEP_20261023-7-40-RND3663_0
Workunit 31620782
Created 26 Oct 2026, 19:06:48 UTC
Sent 26 Oct 2026, 19:06:51 UTC
Report deadline 31 Oct 2026, 19:06:51 UTC
Received 26 Oct 2026, 20:25:17 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 625666
Run time 47 min 31 sec
CPU time 41 min 35 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 16,200.74 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 696.77 MB
Peak swap size 6.88 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
14:39:39 (30512): wrapper (7.9.26016): starting
14:39:39 (30512): 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
14:39:58 (30512): Library/usr/bin/tar.exe exited; CPU time 0.031250
14:39:58 (30512): 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 'G:\BOINC\DATA\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 'G:\BOINC\DATA\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
15:24:08 (30512): C:/Windows/system32/cmd.exe exited; CPU time 2495.140625
15:24:08 (30512): called boinc_finish(0)
0 bytes in 0 Free Blocks.
346 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: 56564342 bytes.
Dumping objects ->
{3835291} normal block at 0x000001BD3E880840, 48 bytes long.
 Data: <PATH=G:\BOINC\DA> 50 41 54 48 3D 47 3A 5C 42 4F 49 4E 43 5C 44 41 
{3835280} normal block at 0x000001BD3E9C5E00, 32 bytes long.
 Data: <HOME=G:\BOINC\DA> 48 4F 4D 45 3D 47 3A 5C 42 4F 49 4E 43 5C 44 41 
{3835269} normal block at 0x000001BD3E9C60A0, 32 bytes long.
 Data: <TMP=G:\BOINC\DAT> 54 4D 50 3D 47 3A 5C 42 4F 49 4E 43 5C 44 41 54 
{3835258} normal block at 0x000001BD3E9C5FE0, 32 bytes long.
 Data: <TEMP=G:\BOINC\DA> 54 45 4D 50 3D 47 3A 5C 42 4F 49 4E 43 5C 44 41 
{3835247} normal block at 0x000001BD3E9C5E60, 32 bytes long.
 Data: <TMPDIR=G:\BOINC\> 54 4D 50 44 49 52 3D 47 3A 5C 42 4F 49 4E 43 5C 
{3835216} normal block at 0x000001BD3E881170, 48 bytes long.
 Data: <PATH=G:\BOINC\DA> 50 41 54 48 3D 47 3A 5C 42 4F 49 4E 43 5C 44 41 
{3835205} normal block at 0x000001BD3E92DB50, 85 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) : {3835202} normal block at 0x000001BD3CDF74A0, 8 bytes long.
 Data: <  &#218;<&#189;   > 00 00 DA 3C BD 01 00 00 
{3834574} normal block at 0x000001BD3E92DAB0, 85 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833965} normal block at 0x000001BD3CDF7400, 8 bytes long.
 Data: <&#176;r >&#189;   > B0 72 98 3E BD 01 00 00 
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x000001BD3CE00940, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000001BD3CDFD4C0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{298} normal block at 0x000001BD3CE01CA0, 16 bytes long.
 Data: < ?&#224;<&#189;           > 88 3F E0 3C BD 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001BD3CE02510, 16 bytes long.
 Data: <`?&#224;<&#189;           > 60 3F E0 3C BD 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001BD3CDFBBF0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{295} normal block at 0x000001BD3CE01F20, 16 bytes long.
 Data: <8?&#224;<&#189;           > 38 3F E0 3C BD 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001BD3CE02470, 16 bytes long.
 Data: < ?&#224;<&#189;           > 10 3F E0 3C BD 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001BD3CE02600, 16 bytes long.
 Data: <&#232;>&#224;<&#189;           > E8 3E E0 3C BD 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001BD3CE02150, 16 bytes long.
 Data: <&#192;>&#224;<&#189;           > C0 3E E0 3C BD 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001BD3CDFD760, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{290} normal block at 0x000001BD3CE01BB0, 16 bytes long.
 Data: < &#184;&#222;<&#189;           > 88 B8 DE 3C BD 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001BD3CDFC130, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{288} normal block at 0x000001BD3CE02330, 16 bytes long.
 Data: <`&#184;&#222;<&#189;           > 60 B8 DE 3C BD 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001BD3CE02240, 16 bytes long.
 Data: <8&#184;&#222;<&#189;           > 38 B8 DE 3C BD 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001BD3CE01A70, 16 bytes long.
 Data: < &#184;&#222;<&#189;           > 10 B8 DE 3C BD 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001BD3CE01B60, 16 bytes long.
 Data: <&#232;&#183;&#222;<&#189;           > E8 B7 DE 3C BD 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001BD3CE02420, 16 bytes long.
 Data: <&#192;&#183;&#222;<&#189;           > C0 B7 DE 3C BD 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001BD3CE02560, 16 bytes long.
 Data: < &#183;&#222;<&#189;           > 98 B7 DE 3C BD 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001BD3CDFBB90, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{280} normal block at 0x000001BD3CE024C0, 16 bytes long.
 Data: <p&#183;&#222;<&#189;           > 70 B7 DE 3C BD 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001BD3CDEB770, 320 bytes long.
 Data: <&#192;$&#224;<&#189;    &#187;&#223;<&#189;   > C0 24 E0 3C BD 01 00 00 90 BB DF 3C BD 01 00 00 
{278} normal block at 0x000001BD3CE01D40, 16 bytes long.
 Data: <&#160;>&#224;<&#189;           > A0 3E E0 3C BD 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001BD3CE027E0, 16 bytes long.
 Data: <x>&#224;<&#189;           > 78 3E E0 3C BD 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001BD3CDFC310, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{275} normal block at 0x000001BD3CE021F0, 16 bytes long.
 Data: <P>&#224;<&#189;           > 50 3E E0 3C BD 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001BD3CDFC490, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{273} normal block at 0x000001BD3CE019D0, 16 bytes long.
 Data: < =&#224;<&#189;           > 98 3D E0 3C BD 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001BD3CE02380, 16 bytes long.
 Data: <p=&#224;<&#189;           > 70 3D E0 3C BD 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001BD3CE022E0, 16 bytes long.
 Data: <H=&#224;<&#189;           > 48 3D E0 3C BD 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001BD3CE02100, 16 bytes long.
 Data: < =&#224;<&#189;           > 20 3D E0 3C BD 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001BD3CE02650, 16 bytes long.
 Data: <&#248;<&#224;<&#189;           > F8 3C E0 3C BD 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001BD3CE01980, 16 bytes long.
 Data: <&#208;<&#224;<&#189;           > D0 3C E0 3C BD 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001BD3CE02060, 16 bytes long.
 Data: < &#218;&#223;<&#189;           > 00 DA DF 3C BD 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001BD3CDFDA00, 40 bytes long.
 Data: <` &#224;<&#189;   p  >&#189;   > 60 20 E0 3C BD 01 00 00 70 11 88 3E BD 01 00 00 
{264} normal block at 0x000001BD3CE01930, 16 bytes long.
 Data: <&#176;<&#224;<&#189;           > B0 3C E0 3C BD 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001BD3CE01A20, 16 bytes long.
 Data: < <&#224;<&#189;           > 88 3C E0 3C BD 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001BD3CDFBEF0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{261} normal block at 0x000001BD3CE01890, 16 bytes long.
 Data: <`<&#224;<&#189;           > 60 3C E0 3C BD 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001BD3CE03C60, 992 bytes long.
 Data: <  &#224;<&#189;   &#240;&#190;&#223;<&#189;   > 90 18 E0 3C BD 01 00 00 F0 BE DF 3C BD 01 00 00 
{96} normal block at 0x000001BD3CDFBA70, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{95} normal block at 0x000001BD3CDF6C80, 16 bytes long.
 Data: <@&#216;&#223;<&#189;           > 40 D8 DF 3C BD 01 00 00 00 00 00 00 00 00 00 00 
{94} normal block at 0x000001BD3CDFD840, 40 bytes long.
 Data: < l&#223;<&#189;   p&#186;&#223;<&#189;   > 80 6C DF 3C BD 01 00 00 70 BA DF 3C BD 01 00 00 
{73} normal block at 0x000001BD3CDF7450, 16 bytes long.
 Data: < &#234;&#210;&#150;&#246;           > 80 EA D2 96 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001BD3CDF7860, 16 bytes long.
 Data: <@&#233;&#210;&#150;&#246;           > 40 E9 D2 96 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001BD3CDF6AF0, 16 bytes long.
 Data: <&#248;W&#207;&#150;&#246;           > F8 57 CF 96 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001BD3CDF7680, 16 bytes long.
 Data: <&#216;W&#207;&#150;&#246;           > D8 57 CF 96 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001BD3CDF7540, 16 bytes long.
 Data: <P &#207;&#150;&#246;           > 50 04 CF 96 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001BD3CDF6AA0, 16 bytes long.
 Data: <0 &#207;&#150;&#246;           > 30 04 CF 96 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001BD3CDF7950, 16 bytes long.
 Data: <&#224; &#207;&#150;&#246;           > E0 02 CF 96 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001BD3CDF6B90, 16 bytes long.
 Data: <  &#207;&#150;&#246;           > 10 04 CF 96 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001BD3CDF6A00, 16 bytes long.
 Data: <p &#207;&#150;&#246;           > 70 04 CF 96 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001BD3CDF7360, 16 bytes long.
 Data: < &#192;&#205;&#150;&#246;           > 18 C0 CD 96 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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