Task 38683749

Name test_957-GPUGRID_TEST_ATM_40STEP_20261023-38-40-RND2331_0
Workunit 31625295
Created 27 Oct 2026, 13:08:22 UTC
Sent 27 Oct 2026, 13:08:28 UTC
Report deadline 1 Nov 2026, 13:08:28 UTC
Received 27 Oct 2026, 15:38:22 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 653700
Run time 45 min
CPU time 40 min 59 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 12,956.20 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 713.60 MB
Peak swap size 5.36 GB
Peak disk usage 3.77 GB

Stderr output

<core_client_version>8.2.13</core_client_version>
<![CDATA[
<stderr_txt>
15:53:25 (28448): wrapper (7.9.26016): starting
15:53:25 (28448): 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
15:53:27 (28448): Library/usr/bin/tar.exe exited; CPU time 0.000000
15:53:27 (28448): 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\10\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\10\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
16:37:39 (28448): C:/Windows/system32/cmd.exe exited; CPU time 2459.125000
16:37:39 (28448): 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: 55710523 bytes.
Dumping objects ->
{3835277} normal block at 0x0000019670BA79D0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835266} normal block at 0x0000019670BA7500, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835255} normal block at 0x0000019670BA78F0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835244} normal block at 0x0000019670BA7260, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835233} normal block at 0x000001966EF073D0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835202} normal block at 0x0000019670BAF770, 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) : {3835189} normal block at 0x000001966EEFCAB0, 8 bytes long.
 Data: <  =o&#150;   > 00 00 3D 6F 96 01 00 00 
{3833985} normal block at 0x000001966EEFC7E0, 8 bytes long.
 Data: < &#195;&#196;p&#150;   > 10 C3 C4 70 96 01 00 00 
..\zip\boinc_zip.cpp(122) : {324} normal block at 0x000001966EF01A00, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{309} normal block at 0x000001966EEF8710, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{308} normal block at 0x000001966EF084B0, 16 bytes long.
 Data: <8&#139;&#240;n&#150;           > 38 8B F0 6E 96 01 00 00 00 00 00 00 00 00 00 00 
{307} normal block at 0x000001966EF07DD0, 16 bytes long.
 Data: < &#139;&#240;n&#150;           > 10 8B F0 6E 96 01 00 00 00 00 00 00 00 00 00 00 
{306} normal block at 0x000001966EF04000, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{305} normal block at 0x000001966EF07BA0, 16 bytes long.
 Data: <&#232;&#138;&#240;n&#150;           > E8 8A F0 6E 96 01 00 00 00 00 00 00 00 00 00 00 
{304} normal block at 0x000001966EF07B00, 16 bytes long.
 Data: <&#192;&#138;&#240;n&#150;           > C0 8A F0 6E 96 01 00 00 00 00 00 00 00 00 00 00 
{303} normal block at 0x000001966EF07C40, 16 bytes long.
 Data: < &#138;&#240;n&#150;           > 98 8A F0 6E 96 01 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x000001966EF07880, 16 bytes long.
 Data: <p&#138;&#240;n&#150;           > 70 8A F0 6E 96 01 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x000001966EF06E90, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{300} normal block at 0x000001966EF085F0, 16 bytes long.
 Data: <( &#239;n&#150;           > 28 07 EF 6E 96 01 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000001966EF03A00, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{298} normal block at 0x000001966EF083C0, 16 bytes long.
 Data: <  &#239;n&#150;           > 00 07 EF 6E 96 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001966EF08190, 16 bytes long.
 Data: <&#216; &#239;n&#150;           > D8 06 EF 6E 96 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001966EF08410, 16 bytes long.
 Data: <&#176; &#239;n&#150;           > B0 06 EF 6E 96 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001966EF07830, 16 bytes long.
 Data: <  &#239;n&#150;           > 88 06 EF 6E 96 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001966EF07D80, 16 bytes long.
 Data: <` &#239;n&#150;           > 60 06 EF 6E 96 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001966EF08140, 16 bytes long.
 Data: <8 &#239;n&#150;           > 38 06 EF 6E 96 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001966EF035E0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{290} normal block at 0x000001966EF07A10, 16 bytes long.
 Data: <  &#239;n&#150;           > 10 06 EF 6E 96 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001966EEF0610, 320 bytes long.
 Data: < z&#240;n&#150;   &#224;5&#240;n&#150;   > 10 7A F0 6E 96 01 00 00 E0 35 F0 6E 96 01 00 00 
{288} normal block at 0x000001966EF07F10, 16 bytes long.
 Data: <P&#138;&#240;n&#150;           > 50 8A F0 6E 96 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001966EF077E0, 16 bytes long.
 Data: <(&#138;&#240;n&#150;           > 28 8A F0 6E 96 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001966EF04420, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{285} normal block at 0x000001966EF07BF0, 16 bytes long.
 Data: < &#138;&#240;n&#150;           > 00 8A F0 6E 96 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001966EF043C0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{283} normal block at 0x000001966EF07F60, 16 bytes long.
 Data: <H&#137;&#240;n&#150;           > 48 89 F0 6E 96 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001966EF080F0, 16 bytes long.
 Data: < &#137;&#240;n&#150;           > 20 89 F0 6E 96 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001966EF07E20, 16 bytes long.
 Data: <&#248; &#240;n&#150;           > F8 88 F0 6E 96 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001966EF07B50, 16 bytes long.
 Data: <&#208; &#240;n&#150;           > D0 88 F0 6E 96 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001966EF07920, 16 bytes long.
 Data: <&#168; &#240;n&#150;           > A8 88 F0 6E 96 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001966EF079C0, 16 bytes long.
 Data: <  &#240;n&#150;           > 80 88 F0 6E 96 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001966EF07E70, 16 bytes long.
 Data: <@t&#240;n&#150;           > 40 74 F0 6E 96 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001966EF07440, 40 bytes long.
 Data: <p~&#240;n&#150;   p&#247;&#186;p&#150;   > 70 7E F0 6E 96 01 00 00 70 F7 BA 70 96 01 00 00 
{274} normal block at 0x000001966EF08280, 16 bytes long.
 Data: <` &#240;n&#150;           > 60 88 F0 6E 96 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001966EF07CE0, 16 bytes long.
 Data: <8 &#240;n&#150;           > 38 88 F0 6E 96 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001966EF042A0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{271} normal block at 0x000001966EF07EC0, 16 bytes long.
 Data: <  &#240;n&#150;           > 10 88 F0 6E 96 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001966EF08810, 992 bytes long.
 Data: <&#192;~&#240;n&#150;   &#160;B&#240;n&#150;   > C0 7E F0 6E 96 01 00 00 A0 42 F0 6E 96 01 00 00 
{106} normal block at 0x000001966EF036A0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{105} normal block at 0x000001966EEFC970, 16 bytes long.
 Data: < u&#240;n&#150;           > 90 75 F0 6E 96 01 00 00 00 00 00 00 00 00 00 00 
{104} normal block at 0x000001966EF07590, 40 bytes long.
 Data: <p&#201;&#239;n&#150;   &#160;6&#240;n&#150;   > 70 C9 EF 6E 96 01 00 00 A0 36 F0 6E 96 01 00 00 
{83} normal block at 0x000001966EEFC560, 16 bytes long.
 Data: < &#234;D&#147;&#247;           > 80 EA 44 93 F7 7F 00 00 00 00 00 00 00 00 00 00 
{82} normal block at 0x000001966EEFC790, 16 bytes long.
 Data: <@&#233;D&#147;&#247;           > 40 E9 44 93 F7 7F 00 00 00 00 00 00 00 00 00 00 
{81} normal block at 0x000001966EEFC330, 16 bytes long.
 Data: <&#248;WA&#147;&#247;           > F8 57 41 93 F7 7F 00 00 00 00 00 00 00 00 00 00 
{80} normal block at 0x000001966EEFCB50, 16 bytes long.
 Data: <&#216;WA&#147;&#247;           > D8 57 41 93 F7 7F 00 00 00 00 00 00 00 00 00 00 
{79} normal block at 0x000001966EEFC240, 16 bytes long.
 Data: <P A&#147;&#247;           > 50 04 41 93 F7 7F 00 00 00 00 00 00 00 00 00 00 
{78} normal block at 0x000001966EEFC2E0, 16 bytes long.
 Data: <0 A&#147;&#247;           > 30 04 41 93 F7 7F 00 00 00 00 00 00 00 00 00 00 
{77} normal block at 0x000001966EEFC100, 16 bytes long.
 Data: <&#224; A&#147;&#247;           > E0 02 41 93 F7 7F 00 00 00 00 00 00 00 00 00 00 
{76} normal block at 0x000001966EEFCD80, 16 bytes long.
 Data: <  A&#147;&#247;           > 10 04 41 93 F7 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x000001966EEFC6F0, 16 bytes long.
 Data: <p A&#147;&#247;           > 70 04 41 93 F7 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x000001966EEFCA60, 16 bytes long.
 Data: < &#192;?&#147;&#247;           > 18 C0 3F 93 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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