Task 38676485

Name test_476-GPUGRID_TEST_ATM_40STEP_20261023-21-40-RND4882_0
Workunit 31618393
Created 26 Oct 2026, 11:27:11 UTC
Sent 26 Oct 2026, 11:27:18 UTC
Report deadline 31 Oct 2026, 11:27:18 UTC
Received 26 Oct 2026, 11:53:17 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 654805
Run time 25 min 18 sec
CPU time 19 min 42 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 34,717.23 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 690.57 MB
Peak swap size 3.97 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
18:31:36 (28772): wrapper (7.9.26016): starting
18:31:36 (28772): 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
18:31:38 (28772): Library/usr/bin/tar.exe exited; CPU time 0.000000
18:31:38 (28772): 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: Retrying (Retry(total=4, connect=None, read=None, redirect=None, status=None)) after connection broken by 'ProxyError('Cannot connect to proxy.', TimeoutError('_ssl.c:989: The handshake operation timed out'))': /simple/atom-openmm/
WARNING: Retrying (Retry(total=3, connect=None, read=None, redirect=None, status=None)) after connection broken by 'ProxyError('Cannot connect to proxy.', TimeoutError('_ssl.c:989: The handshake operation timed out'))': /simple/atom-openmm/
  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
18:52:59 (28772): C:/Windows/system32/cmd.exe exited; CPU time 1182.046875
18:52:59 (28772): 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: 21044047 bytes.
Dumping objects ->
{3835184} normal block at 0x000001CEA806A4B0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835173} normal block at 0x000001CEA806A980, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835162} normal block at 0x000001CEA806AF30, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835151} normal block at 0x000001CEA806A360, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835140} normal block at 0x000001CEA8044920, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835109} normal block at 0x000001CEA9C8A740, 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) : {3835096} normal block at 0x000001CEA803FB40, 8 bytes long.
 Data: <  &#254;&#167;&#206;   > 00 00 FE A7 CE 01 00 00 
{3833955} normal block at 0x000001CEA803F500, 8 bytes long.
 Data: <&#240;&#150; &#168;&#206;   > F0 96 06 A8 CE 01 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x000001CEA8040B50, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001CEA802FE10, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{293} normal block at 0x000001CEA8045680, 16 bytes long.
 Data: <&#232;T &#168;&#206;           > E8 54 04 A8 CE 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001CEA8046170, 16 bytes long.
 Data: <&#192;T &#168;&#206;           > C0 54 04 A8 CE 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001CEA803F150, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{290} normal block at 0x000001CEA8045E00, 16 bytes long.
 Data: < T &#168;&#206;           > 98 54 04 A8 CE 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001CEA8046080, 16 bytes long.
 Data: <pT &#168;&#206;           > 70 54 04 A8 CE 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001CEA8045630, 16 bytes long.
 Data: <HT &#168;&#206;           > 48 54 04 A8 CE 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001CEA80463F0, 16 bytes long.
 Data: < T &#168;&#206;           > 20 54 04 A8 CE 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001CEA8044610, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{285} normal block at 0x000001CEA80459A0, 16 bytes long.
 Data: <&#184;&#141; &#168;&#206;           > B8 8D 03 A8 CE 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001CEA803E610, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{283} normal block at 0x000001CEA8045EA0, 16 bytes long.
 Data: <&#144;&#141; &#168;&#206;           > 90 8D 03 A8 CE 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001CEA8045A40, 16 bytes long.
 Data: <h&#141; &#168;&#206;           > 68 8D 03 A8 CE 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001CEA8046350, 16 bytes long.
 Data: <@&#141; &#168;&#206;           > 40 8D 03 A8 CE 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001CEA8045FE0, 16 bytes long.
 Data: < &#141; &#168;&#206;           > 18 8D 03 A8 CE 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001CEA8045810, 16 bytes long.
 Data: <&#240;&#140; &#168;&#206;           > F0 8C 03 A8 CE 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001CEA8045DB0, 16 bytes long.
 Data: <&#200;&#140; &#168;&#206;           > C8 8C 03 A8 CE 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001CEA803F090, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{275} normal block at 0x000001CEA80462B0, 16 bytes long.
 Data: <&#160;&#140; &#168;&#206;           > A0 8C 03 A8 CE 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001CEA8038CA0, 320 bytes long.
 Data: <&#176;b &#168;&#206;   &#144;&#240; &#168;&#206;   > B0 62 04 A8 CE 01 00 00 90 F0 03 A8 CE 01 00 00 
{273} normal block at 0x000001CEA8045D60, 16 bytes long.
 Data: < T &#168;&#206;           > 00 54 04 A8 CE 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001CEA8046300, 16 bytes long.
 Data: <&#216;S &#168;&#206;           > D8 53 04 A8 CE 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001CEA803ECD0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{270} normal block at 0x000001CEA8045770, 16 bytes long.
 Data: <&#176;S &#168;&#206;           > B0 53 04 A8 CE 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001CEA803F210, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{268} normal block at 0x000001CEA8045D10, 16 bytes long.
 Data: <&#248;R &#168;&#206;           > F8 52 04 A8 CE 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001CEA80464E0, 16 bytes long.
 Data: <&#208;R &#168;&#206;           > D0 52 04 A8 CE 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001CEA8045860, 16 bytes long.
 Data: <&#168;R &#168;&#206;           > A8 52 04 A8 CE 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001CEA8045C20, 16 bytes long.
 Data: <&#128;R &#168;&#206;           > 80 52 04 A8 CE 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001CEA8045720, 16 bytes long.
 Data: <XR &#168;&#206;           > 58 52 04 A8 CE 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001CEA803FD70, 16 bytes long.
 Data: <0R &#168;&#206;           > 30 52 04 A8 CE 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001CEA80402C0, 16 bytes long.
 Data: <PK &#168;&#206;           > 50 4B 04 A8 CE 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001CEA8044B50, 40 bytes long.
 Data: <&#192;  &#168;&#206;   @&#167;&#200;&#169;&#206;   > C0 02 04 A8 CE 01 00 00 40 A7 C8 A9 CE 01 00 00 
{259} normal block at 0x000001CEA803FC30, 16 bytes long.
 Data: < R &#168;&#206;           > 10 52 04 A8 CE 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001CEA803F9B0, 16 bytes long.
 Data: <&#232;Q &#168;&#206;           > E8 51 04 A8 CE 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001CEA803E550, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{256} normal block at 0x000001CEA80403B0, 16 bytes long.
 Data: <&#192;Q &#168;&#206;           > C0 51 04 A8 CE 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001CEA80451C0, 992 bytes long.
 Data: <&#176;  &#168;&#206;   P&#229; &#168;&#206;   > B0 03 04 A8 CE 01 00 00 50 E5 03 A8 CE 01 00 00 
{91} normal block at 0x000001CEA803EC70, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{90} normal block at 0x000001CEA803FFF0, 16 bytes long.
 Data: <`G &#168;&#206;           > 60 47 04 A8 CE 01 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x000001CEA8044760, 40 bytes long.
 Data: <&#240;&#255; &#168;&#206;   p&#236; &#168;&#206;   > F0 FF 03 A8 CE 01 00 00 70 EC 03 A8 CE 01 00 00 
{68} normal block at 0x000001CEA803FE60, 16 bytes long.
 Data: <&#128;&#234;&#188;&#221;&#246;           > 80 EA BC DD F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001CEA803F820, 16 bytes long.
 Data: <@&#233;&#188;&#221;&#246;           > 40 E9 BC DD F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001CEA803F7D0, 16 bytes long.
 Data: <&#248;W &#221;&#246;           > F8 57 B9 DD F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001CEA80400E0, 16 bytes long.
 Data: <&#216;W &#221;&#246;           > D8 57 B9 DD F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001CEA803F910, 16 bytes long.
 Data: <P  &#221;&#246;           > 50 04 B9 DD F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001CEA8040180, 16 bytes long.
 Data: <0  &#221;&#246;           > 30 04 B9 DD F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001CEA803F870, 16 bytes long.
 Data: <&#224;  &#221;&#246;           > E0 02 B9 DD F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001CEA803FB90, 16 bytes long.
 Data: <   &#221;&#246;           > 10 04 B9 DD F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001CEA803F690, 16 bytes long.
 Data: <p  &#221;&#246;           > 70 04 B9 DD F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001CEA803F640, 16 bytes long.
 Data: < &#192;&#183;&#221;&#246;           > 18 C0 B7 DD F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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