Task 38659451

Name test_1462-GPUGRID_TEST_ATM_2STEP_20261024-0-2-RND1481_0
Workunit 31602998
Created 24 Oct 2026, 13:26:32 UTC
Sent 24 Oct 2026, 15:28:14 UTC
Report deadline 29 Oct 2026, 15:28:14 UTC
Received 25 Oct 2026, 1:56:47 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 630396
Run time 57 min 43 sec
CPU time 53 min 35 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 9,956.90 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 743.30 MB
Peak swap size 9.18 GB
Peak disk usage 2.97 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
18:08:38 (8036): wrapper (7.9.26016): starting
18:08:38 (8036): 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
18:08:40 (8036): Library/usr/bin/tar.exe exited; CPU time 0.015625
18:08:40 (8036): 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\22\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\22\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
19:02:47 (8036): C:/Windows/system32/cmd.exe exited; CPU time 3215.500000
19:02:47 (8036): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 62363061 bytes.
Dumping objects ->
{3835467} normal block at 0x000002767CC65970, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835456} normal block at 0x000002767CC65890, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835445} normal block at 0x000002767CC657B0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835434} normal block at 0x000002767CC656D0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835423} normal block at 0x000002767CC65BA0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835392} normal block at 0x000002767EA9B1F0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835381} normal block at 0x000002767EAAE4A0, 102 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) : {3835378} normal block at 0x000002767CC5EA70, 8 bytes long.
 Data: <   }v   > 00 00 16 7D 76 02 00 00 
{3834657} normal block at 0x000002767EAADBB0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833959} normal block at 0x000002767CC5E160, 8 bytes long.
 Data: <&#160;;&#198;|v   > A0 3B C6 7C 76 02 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000002767CC5FF00, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000002767CC559F0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x000002767CC64840, 16 bytes long.
 Data: < U&#198;|v           > 88 55 C6 7C 76 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002767CC64750, 16 bytes long.
 Data: <`U&#198;|v           > 60 55 C6 7C 76 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002767CC5F430, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x000002767CC64FC0, 16 bytes long.
 Data: <8U&#198;|v           > 38 55 C6 7C 76 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002767CC64700, 16 bytes long.
 Data: < U&#198;|v           > 10 55 C6 7C 76 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002767CC64F70, 16 bytes long.
 Data: <&#232;T&#198;|v           > E8 54 C6 7C 76 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002767CC642A0, 16 bytes long.
 Data: <&#192;T&#198;|v           > C0 54 C6 7C 76 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002767CC65A50, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x000002767CC64D40, 16 bytes long.
 Data: < &#135;&#197;|v           > 88 87 C5 7C 76 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002767CC5F6D0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x000002767CC647A0, 16 bytes long.
 Data: <`&#135;&#197;|v           > 60 87 C5 7C 76 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002767CC64CF0, 16 bytes long.
 Data: <8&#135;&#197;|v           > 38 87 C5 7C 76 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002767CC64C50, 16 bytes long.
 Data: < &#135;&#197;|v           > 10 87 C5 7C 76 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002767CC64B60, 16 bytes long.
 Data: <&#232;&#134;&#197;|v           > E8 86 C5 7C 76 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002767CC64570, 16 bytes long.
 Data: <&#192;&#134;&#197;|v           > C0 86 C5 7C 76 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002767CC64520, 16 bytes long.
 Data: < &#134;&#197;|v           > 98 86 C5 7C 76 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002767CC5F070, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x000002767CC64CA0, 16 bytes long.
 Data: <p&#134;&#197;|v           > 70 86 C5 7C 76 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002767CC58670, 320 bytes long.
 Data: <&#160;L&#198;|v   p&#240;&#197;|v   > A0 4C C6 7C 76 02 00 00 70 F0 C5 7C 76 02 00 00 
{275} normal block at 0x000002767CC64ED0, 16 bytes long.
 Data: <&#160;T&#198;|v           > A0 54 C6 7C 76 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002767CC64E80, 16 bytes long.
 Data: <xT&#198;|v           > 78 54 C6 7C 76 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002767CC5F850, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x000002767CC64610, 16 bytes long.
 Data: <PT&#198;|v           > 50 54 C6 7C 76 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002767CC5F670, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x000002767CC65060, 16 bytes long.
 Data: < S&#198;|v           > 98 53 C6 7C 76 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002767CC651A0, 16 bytes long.
 Data: <pS&#198;|v           > 70 53 C6 7C 76 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002767CC64660, 16 bytes long.
 Data: <HS&#198;|v           > 48 53 C6 7C 76 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002767CC64DE0, 16 bytes long.
 Data: < S&#198;|v           > 20 53 C6 7C 76 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002767CC651F0, 16 bytes long.
 Data: <&#248;R&#198;|v           > F8 52 C6 7C 76 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002767CC64BB0, 16 bytes long.
 Data: <&#208;R&#198;|v           > D0 52 C6 7C 76 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002767CC64C00, 16 bytes long.
 Data: < &#212;&#196;|v           > 10 D4 C4 7C 76 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002767CC4D410, 40 bytes long.
 Data: < L&#198;|v   &#240;&#177;&#169;~v   > 00 4C C6 7C 76 02 00 00 F0 B1 A9 7E 76 02 00 00 
{261} normal block at 0x000002767CC647F0, 16 bytes long.
 Data: <&#176;R&#198;|v           > B0 52 C6 7C 76 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002767CC64F20, 16 bytes long.
 Data: < R&#198;|v           > 88 52 C6 7C 76 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002767CC5F130, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x000002767CC65150, 16 bytes long.
 Data: <`R&#198;|v           > 60 52 C6 7C 76 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000002767CC65260, 992 bytes long.
 Data: <PQ&#198;|v   0&#241;&#197;|v   > 50 51 C6 7C 76 02 00 00 30 F1 C5 7C 76 02 00 00 
{93} normal block at 0x000002767CC5F490, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x000002767CC5E110, 16 bytes long.
 Data: <&#192;&#229;&#196;|v           > C0 E5 C4 7C 76 02 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000002767CC4E5C0, 40 bytes long.
 Data: < &#225;&#197;|v    &#244;&#197;|v   > 10 E1 C5 7C 76 02 00 00 90 F4 C5 7C 76 02 00 00 
{70} normal block at 0x000002767CC5E890, 16 bytes long.
 Data: < &#234;&#233;&#244;&#247;           > 80 EA E9 F4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002767CC5E020, 16 bytes long.
 Data: <@&#233;&#233;&#244;&#247;           > 40 E9 E9 F4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002767CC5E0C0, 16 bytes long.
 Data: <&#248;W&#230;&#244;&#247;           > F8 57 E6 F4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002767CC5E070, 16 bytes long.
 Data: <&#216;W&#230;&#244;&#247;           > D8 57 E6 F4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002767CC5E430, 16 bytes long.
 Data: <P &#230;&#244;&#247;           > 50 04 E6 F4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002767CC5E750, 16 bytes long.
 Data: <0 &#230;&#244;&#247;           > 30 04 E6 F4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002767CC5E7A0, 16 bytes long.
 Data: <&#224; &#230;&#244;&#247;           > E0 02 E6 F4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002767CC5ED40, 16 bytes long.
 Data: <  &#230;&#244;&#247;           > 10 04 E6 F4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002767CC5E8E0, 16 bytes long.
 Data: <p &#230;&#244;&#247;           > 70 04 E6 F4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002767CC5DF30, 16 bytes long.
 Data: < &#192;&#228;&#244;&#247;           > 18 C0 E4 F4 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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