Task 38683206

Name test_846-GPUGRID_TEST_ATM_40STEP_20261023-27-40-RND2577_0
Workunit 31624784
Created 27 Oct 2026, 10:52:38 UTC
Sent 27 Oct 2026, 10:52:43 UTC
Report deadline 1 Nov 2026, 10:52:43 UTC
Received 27 Oct 2026, 11:14:33 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 627872
Run time 21 min 18 sec
CPU time 19 min 30 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 45,115.95 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 708.36 MB
Peak swap size 6.95 GB
Peak disk usage 3.11 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
11:53:37 (51612): wrapper (7.9.26016): starting
11:53:37 (51612): 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
11:53:38 (51612): Library/usr/bin/tar.exe exited; CPU time 0.000000
11:53:38 (51612): 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: 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
12:14:08 (51612): C:/Windows/system32/cmd.exe exited; CPU time 1170.859375
12:14:08 (51612): called boinc_finish(0)
0 bytes in 0 Free Blocks.
616 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: 27463009 bytes.
Dumping objects ->
{3835263} normal block at 0x000001C1E7BCADD0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835252} normal block at 0x000001C1E7BCAEB0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835241} normal block at 0x000001C1E7BCAF90, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835230} normal block at 0x000001C1E5E22C00, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835219} normal block at 0x000001C1E5E22C70, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835188} normal block at 0x000001C1E7B6B880, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835177} normal block at 0x000001C1E5E49A50, 180 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) : {3835174} normal block at 0x000001C1E5E1DCB0, 8 bytes long.
 Data: <   &#231;&#193;   > 00 00 90 E7 C1 01 00 00 
{3834566} normal block at 0x000001C1E5E49870, 180 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833963} normal block at 0x000001C1E5E1E840, 8 bytes long.
 Data: <0&#159;&#188;&#231;&#193;   > 30 9F BC E7 C1 01 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000001C1E5E16970, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001C1E5E175B0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x000001C1E5E23DF0, 16 bytes long.
 Data: < J&#226;&#229;&#193;           > 88 4A E2 E5 C1 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001C1E5E24070, 16 bytes long.
 Data: <`J&#226;&#229;&#193;           > 60 4A E2 E5 C1 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001C1E5E1EE50, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x000001C1E5E23530, 16 bytes long.
 Data: <8J&#226;&#229;&#193;           > 38 4A E2 E5 C1 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001C1E5E23D50, 16 bytes long.
 Data: < J&#226;&#229;&#193;           > 10 4A E2 E5 C1 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001C1E5E23C60, 16 bytes long.
 Data: <&#232;I&#226;&#229;&#193;           > E8 49 E2 E5 C1 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001C1E5E24160, 16 bytes long.
 Data: <&#192;I&#226;&#229;&#193;           > C0 49 E2 E5 C1 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001C1E5E22DC0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x000001C1E5E237B0, 16 bytes long.
 Data: < &#164;&#225;&#229;&#193;           > 18 A4 E1 E5 C1 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001C1E5E1F630, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x000001C1E5E238A0, 16 bytes long.
 Data: <&#240;&#163;&#225;&#229;&#193;           > F0 A3 E1 E5 C1 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001C1E5E239E0, 16 bytes long.
 Data: <&#200;&#163;&#225;&#229;&#193;           > C8 A3 E1 E5 C1 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001C1E5E240C0, 16 bytes long.
 Data: <&#160;&#163;&#225;&#229;&#193;           > A0 A3 E1 E5 C1 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001C1E5E23490, 16 bytes long.
 Data: <x&#163;&#225;&#229;&#193;           > 78 A3 E1 E5 C1 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001C1E5E23710, 16 bytes long.
 Data: <P&#163;&#225;&#229;&#193;           > 50 A3 E1 E5 C1 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001C1E5E242F0, 16 bytes long.
 Data: <(&#163;&#225;&#229;&#193;           > 28 A3 E1 E5 C1 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001C1E5E1F570, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x000001C1E5E23D00, 16 bytes long.
 Data: < &#163;&#225;&#229;&#193;           > 00 A3 E1 E5 C1 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001C1E5E1A300, 320 bytes long.
 Data: < =&#226;&#229;&#193;   p&#245;&#225;&#229;&#193;   > 00 3D E2 E5 C1 01 00 00 70 F5 E1 E5 C1 01 00 00 
{277} normal block at 0x000001C1E5E235D0, 16 bytes long.
 Data: <&#160;I&#226;&#229;&#193;           > A0 49 E2 E5 C1 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001C1E5E242A0, 16 bytes long.
 Data: <xI&#226;&#229;&#193;           > 78 49 E2 E5 C1 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001C1E5E1F750, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x000001C1E5E23DA0, 16 bytes long.
 Data: <PI&#226;&#229;&#193;           > 50 49 E2 E5 C1 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001C1E5E1EDF0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x000001C1E5E236C0, 16 bytes long.
 Data: < H&#226;&#229;&#193;           > 98 48 E2 E5 C1 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001C1E5E23620, 16 bytes long.
 Data: <pH&#226;&#229;&#193;           > 70 48 E2 E5 C1 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001C1E5E23CB0, 16 bytes long.
 Data: <HH&#226;&#229;&#193;           > 48 48 E2 E5 C1 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001C1E5E23580, 16 bytes long.
 Data: < H&#226;&#229;&#193;           > 20 48 E2 E5 C1 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001C1E5E23670, 16 bytes long.
 Data: <&#248;G&#226;&#229;&#193;           > F8 47 E2 E5 C1 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001C1E5E23850, 16 bytes long.
 Data: <&#208;G&#226;&#229;&#193;           > D0 47 E2 E5 C1 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001C1E5E241B0, 16 bytes long.
 Data: <P-&#226;&#229;&#193;           > 50 2D E2 E5 C1 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001C1E5E22D50, 40 bytes long.
 Data: <&#176;A&#226;&#229;&#193;    &#184;&#182;&#231;&#193;   > B0 41 E2 E5 C1 01 00 00 80 B8 B6 E7 C1 01 00 00 
{263} normal block at 0x000001C1E5E23B20, 16 bytes long.
 Data: <&#176;G&#226;&#229;&#193;           > B0 47 E2 E5 C1 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001C1E5E23F80, 16 bytes long.
 Data: < G&#226;&#229;&#193;           > 88 47 E2 E5 C1 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001C1E5E1F4B0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x000001C1E5E24110, 16 bytes long.
 Data: <`G&#226;&#229;&#193;           > 60 47 E2 E5 C1 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001C1E5E24760, 992 bytes long.
 Data: < A&#226;&#229;&#193;   &#176;&#244;&#225;&#229;&#193;   > 10 41 E2 E5 C1 01 00 00 B0 F4 E1 E5 C1 01 00 00 
{95} normal block at 0x000001C1E5E1F3F0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x000001C1E5E1E8E0, 16 bytes long.
 Data: < /&#226;&#229;&#193;           > 80 2F E2 E5 C1 01 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x000001C1E5E22F80, 40 bytes long.
 Data: <&#224;&#232;&#225;&#229;&#193;   &#240;&#243;&#225;&#229;&#193;   > E0 E8 E1 E5 C1 01 00 00 F0 F3 E1 E5 C1 01 00 00 
{72} normal block at 0x000001C1E5E1E430, 16 bytes long.
 Data: < &#234;&#200;&#210;&#247;           > 80 EA C8 D2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001C1E5E1DD50, 16 bytes long.
 Data: <@&#233;&#200;&#210;&#247;           > 40 E9 C8 D2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001C1E5E1E660, 16 bytes long.
 Data: <&#248;W&#197;&#210;&#247;           > F8 57 C5 D2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001C1E5E1DDA0, 16 bytes long.
 Data: <&#216;W&#197;&#210;&#247;           > D8 57 C5 D2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001C1E5E1E610, 16 bytes long.
 Data: <P &#197;&#210;&#247;           > 50 04 C5 D2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001C1E5E1E390, 16 bytes long.
 Data: <0 &#197;&#210;&#247;           > 30 04 C5 D2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001C1E5E1EA70, 16 bytes long.
 Data: <&#224; &#197;&#210;&#247;           > E0 02 C5 D2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001C1E5E1DC60, 16 bytes long.
 Data: <  &#197;&#210;&#247;           > 10 04 C5 D2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001C1E5E1DF80, 16 bytes long.
 Data: <p &#197;&#210;&#247;           > 70 04 C5 D2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001C1E5E1E200, 16 bytes long.
 Data: < &#192;&#195;&#210;&#247;           > 18 C0 C3 D2 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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