Task 38681889

Name test_636-GPUGRID_TEST_ATM_40STEP_20261023-32-40-RND3366_1
Workunit 31623196
Created 27 Oct 2026, 5:44:58 UTC
Sent 27 Oct 2026, 5:45:10 UTC
Report deadline 1 Nov 2026, 5:45:10 UTC
Received 27 Oct 2026, 6:17:55 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 541192
Run time 29 min 35 sec
CPU time 25 min 30 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 52,227.63 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 741.46 MB
Peak swap size 13.03 GB
Peak disk usage 3.24 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
06:50:06 (5572): wrapper (7.9.26016): starting
06:50:06 (5572): 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
06:50:08 (5572): Library/usr/bin/tar.exe exited; CPU time 0.000000
06:50:08 (5572): 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 'J:\BOINC\data\slots\9\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 'J:\BOINC\data\slots\9\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
07:17:29 (5572): C:/Windows/system32/cmd.exe exited; CPU time 1530.578125
07:17:29 (5572): 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: 36382642 bytes.
Dumping objects ->
{3835586} normal block at 0x000001F3BFCC5990, 48 bytes long.
 Data: <PATH=J:\BOINC\da> 50 41 54 48 3D 4A 3A 5C 42 4F 49 4E 43 5C 64 61 
{3835575} normal block at 0x000001F3C1AF3050, 32 bytes long.
 Data: <HOME=J:\BOINC\da> 48 4F 4D 45 3D 4A 3A 5C 42 4F 49 4E 43 5C 64 61 
{3835564} normal block at 0x000001F3C1AF2F30, 32 bytes long.
 Data: <TMP=J:\BOINC\dat> 54 4D 50 3D 4A 3A 5C 42 4F 49 4E 43 5C 64 61 74 
{3835553} normal block at 0x000001F3C1AF24B0, 32 bytes long.
 Data: <TEMP=J:\BOINC\da> 54 45 4D 50 3D 4A 3A 5C 42 4F 49 4E 43 5C 64 61 
{3835542} normal block at 0x000001F3C1AF35F0, 32 bytes long.
 Data: <TMPDIR=J:\BOINC\> 54 4D 50 44 49 52 3D 4A 3A 5C 42 4F 49 4E 43 5C 
{3835511} normal block at 0x000001F3BFCC5920, 48 bytes long.
 Data: <PATH=J:\BOINC\da> 50 41 54 48 3D 4A 3A 5C 42 4F 49 4E 43 5C 64 61 
{3835500} normal block at 0x000001F3C1ABDEF0, 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) : {3835497} normal block at 0x000001F3BFCBB110, 8 bytes long.
 Data: <  &#199;&#191;&#243;   > 00 00 C7 BF F3 01 00 00 
{3834717} normal block at 0x000001F3C1ABE030, 85 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833991} normal block at 0x000001F3BFCBBC00, 8 bytes long.
 Data: <&#208;&#242;&#171;&#193;&#243;   > D0 F2 AB C1 F3 01 00 00 
..\zip\boinc_zip.cpp(122) : {327} normal block at 0x000001F3BFCC1A60, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{312} normal block at 0x000001F3BFCB0920, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{311} normal block at 0x000001F3BFCC7190, 16 bytes long.
 Data: <&#168;w&#204;&#191;&#243;           > A8 77 CC BF F3 01 00 00 00 00 00 00 00 00 00 00 
{310} normal block at 0x000001F3BFCC7050, 16 bytes long.
 Data: < w&#204;&#191;&#243;           > 80 77 CC BF F3 01 00 00 00 00 00 00 00 00 00 00 
{309} normal block at 0x000001F3BFCBF910, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{308} normal block at 0x000001F3BFCC6D80, 16 bytes long.
 Data: <Xw&#204;&#191;&#243;           > 58 77 CC BF F3 01 00 00 00 00 00 00 00 00 00 00 
{307} normal block at 0x000001F3BFCC6600, 16 bytes long.
 Data: <0w&#204;&#191;&#243;           > 30 77 CC BF F3 01 00 00 00 00 00 00 00 00 00 00 
{306} normal block at 0x000001F3BFCC6740, 16 bytes long.
 Data: < w&#204;&#191;&#243;           > 08 77 CC BF F3 01 00 00 00 00 00 00 00 00 00 00 
{305} normal block at 0x000001F3BFCC6B50, 16 bytes long.
 Data: <&#224;v&#204;&#191;&#243;           > E0 76 CC BF F3 01 00 00 00 00 00 00 00 00 00 00 
{304} normal block at 0x000001F3BFCC5A70, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{303} normal block at 0x000001F3BFCC7140, 16 bytes long.
 Data: < &#156;&#203;&#191;&#243;           > 08 9C CB BF F3 01 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x000001F3BFCBF850, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{301} normal block at 0x000001F3BFCC6510, 16 bytes long.
 Data: <&#224;&#155;&#203;&#191;&#243;           > E0 9B CB BF F3 01 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000001F3BFCC67E0, 16 bytes long.
 Data: <&#184;&#155;&#203;&#191;&#243;           > B8 9B CB BF F3 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001F3BFCC6D30, 16 bytes long.
 Data: < &#155;&#203;&#191;&#243;           > 90 9B CB BF F3 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001F3BFCC6BA0, 16 bytes long.
 Data: <h&#155;&#203;&#191;&#243;           > 68 9B CB BF F3 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001F3BFCC7000, 16 bytes long.
 Data: <@&#155;&#203;&#191;&#243;           > 40 9B CB BF F3 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001F3BFCC65B0, 16 bytes long.
 Data: < &#155;&#203;&#191;&#243;           > 18 9B CB BF F3 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001F3BFCBF490, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{293} normal block at 0x000001F3BFCC7410, 16 bytes long.
 Data: <&#240;&#154;&#203;&#191;&#243;           > F0 9A CB BF F3 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001F3BFCB9AF0, 320 bytes long.
 Data: < t&#204;&#191;&#243;    &#244;&#203;&#191;&#243;   > 10 74 CC BF F3 01 00 00 90 F4 CB BF F3 01 00 00 
{291} normal block at 0x000001F3BFCC73C0, 16 bytes long.
 Data: <&#192;v&#204;&#191;&#243;           > C0 76 CC BF F3 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001F3BFCC66F0, 16 bytes long.
 Data: < v&#204;&#191;&#243;           > 98 76 CC BF F3 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001F3BFCBF730, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{288} normal block at 0x000001F3BFCC7370, 16 bytes long.
 Data: <pv&#204;&#191;&#243;           > 70 76 CC BF F3 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001F3BFCBF7F0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{286} normal block at 0x000001F3BFCC6F10, 16 bytes long.
 Data: <&#184;u&#204;&#191;&#243;           > B8 75 CC BF F3 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001F3BFCC6DD0, 16 bytes long.
 Data: < u&#204;&#191;&#243;           > 90 75 CC BF F3 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001F3BFCC6650, 16 bytes long.
 Data: <hu&#204;&#191;&#243;           > 68 75 CC BF F3 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001F3BFCC6E20, 16 bytes long.
 Data: <@u&#204;&#191;&#243;           > 40 75 CC BF F3 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001F3BFCC6B00, 16 bytes long.
 Data: < u&#204;&#191;&#243;           > 18 75 CC BF F3 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001F3BFCC6CE0, 16 bytes long.
 Data: <&#240;t&#204;&#191;&#243;           > F0 74 CC BF F3 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001F3BFCC70A0, 16 bytes long.
 Data: <&#192;[&#204;&#191;&#243;           > C0 5B CC BF F3 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001F3BFCC5BC0, 40 bytes long.
 Data: <&#160;p&#204;&#191;&#243;    Y&#204;&#191;&#243;   > A0 70 CC BF F3 01 00 00 20 59 CC BF F3 01 00 00 
{277} normal block at 0x000001F3BFCC64C0, 16 bytes long.
 Data: <&#208;t&#204;&#191;&#243;           > D0 74 CC BF F3 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001F3BFCC6A10, 16 bytes long.
 Data: <&#168;t&#204;&#191;&#243;           > A8 74 CC BF F3 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001F3BFCBF430, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{274} normal block at 0x000001F3BFCC6AB0, 16 bytes long.
 Data: < t&#204;&#191;&#243;           > 80 74 CC BF F3 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001F3BFCC7480, 992 bytes long.
 Data: <&#176;j&#204;&#191;&#243;   0&#244;&#203;&#191;&#243;   > B0 6A CC BF F3 01 00 00 30 F4 CB BF F3 01 00 00 
{109} normal block at 0x000001F3BFCBEE30, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{108} normal block at 0x000001F3BFCBB2A0, 16 bytes long.
 Data: < &#222;&#202;&#191;&#243;           > 10 DE CA BF F3 01 00 00 00 00 00 00 00 00 00 00 
{107} normal block at 0x000001F3BFCADE10, 40 bytes long.
 Data: <&#160;&#178;&#203;&#191;&#243;   0&#238;&#203;&#191;&#243;   > A0 B2 CB BF F3 01 00 00 30 EE CB BF F3 01 00 00 
{86} normal block at 0x000001F3BFCBAFD0, 16 bytes long.
 Data: < &#234; &#161;&#247;           > 80 EA 8D A1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{85} normal block at 0x000001F3BFCBB750, 16 bytes long.
 Data: <@&#233; &#161;&#247;           > 40 E9 8D A1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x000001F3BFCBBBB0, 16 bytes long.
 Data: <&#248;W&#138;&#161;&#247;           > F8 57 8A A1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{83} normal block at 0x000001F3BFCBB9D0, 16 bytes long.
 Data: <&#216;W&#138;&#161;&#247;           > D8 57 8A A1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{82} normal block at 0x000001F3BFCBB6B0, 16 bytes long.
 Data: <P &#138;&#161;&#247;           > 50 04 8A A1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{81} normal block at 0x000001F3BFCBB610, 16 bytes long.
 Data: <0 &#138;&#161;&#247;           > 30 04 8A A1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{80} normal block at 0x000001F3BFCBB5C0, 16 bytes long.
 Data: <&#224; &#138;&#161;&#247;           > E0 02 8A A1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{79} normal block at 0x000001F3BFCBB430, 16 bytes long.
 Data: <  &#138;&#161;&#247;           > 10 04 8A A1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{78} normal block at 0x000001F3BFCBB660, 16 bytes long.
 Data: <p &#138;&#161;&#247;           > 70 04 8A A1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{77} normal block at 0x000001F3BFCBB340, 16 bytes long.
 Data: < &#192; &#161;&#247;           > 18 C0 88 A1 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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