Task 38668354

Name test_1826-GPUGRID_TEST_ATM_2STEP_20261024-1-2-RND5838_0
Workunit 31610890
Created 25 Oct 2026, 11:30:32 UTC
Sent 25 Oct 2026, 11:30:34 UTC
Report deadline 30 Oct 2026, 11:30:34 UTC
Received 25 Oct 2026, 12:29:34 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 549972
Run time 54 min 49 sec
CPU time 51 min 35 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 6,466.33 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 645.48 MB
Peak swap size 5.24 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
04:36:10 (12220): wrapper (7.9.26016): starting
04:36:10 (12220): 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
04:36:14 (12220): Library/usr/bin/tar.exe exited; CPU time 0.000000
04:36:14 (12220): 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:\Test\BOINC\ProgramData\slots\5\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:\Test\BOINC\ProgramData\slots\5\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
05:28:36 (12220): C:/Windows/system32/cmd.exe exited; CPU time 3095.656250
05:28:36 (12220): called boinc_finish(0)
0 bytes in 0 Free Blocks.
592 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: 36067385 bytes.
Dumping objects ->
{3835225} normal block at 0x000001C87F16BBA0, 64 bytes long.
 Data: <PATH=C:\Test\BOI> 50 41 54 48 3D 43 3A 5C 54 65 73 74 5C 42 4F 49 
{3835214} normal block at 0x000001C87EA1FA60, 48 bytes long.
 Data: <HOME=C:\Test\BOI> 48 4F 4D 45 3D 43 3A 5C 54 65 73 74 5C 42 4F 49 
{3835203} normal block at 0x000001C87EA1FD00, 48 bytes long.
 Data: <TMP=C:\Test\BOIN> 54 4D 50 3D 43 3A 5C 54 65 73 74 5C 42 4F 49 4E 
{3835192} normal block at 0x000001C87EA1FC90, 48 bytes long.
 Data: <TEMP=C:\Test\BOI> 54 45 4D 50 3D 43 3A 5C 54 65 73 74 5C 42 4F 49 
{3835181} normal block at 0x000001C87EA1F980, 48 bytes long.
 Data: <TMPDIR=C:\Test\B> 54 4D 50 44 49 52 3D 43 3A 5C 54 65 73 74 5C 42 
{3835150} normal block at 0x000001C87F16BC20, 64 bytes long.
 Data: <PATH=C:\Test\BOI> 50 41 54 48 3D 43 3A 5C 54 65 73 74 5C 42 4F 49 
{3835139} normal block at 0x000001C87F2554A0, 160 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) : {3835136} normal block at 0x000001C87EA17470, 8 bytes long.
 Data: <  &#159;~&#200;   > 00 00 9F 7E C8 01 00 00 
{3834541} normal block at 0x000001C87F255C80, 160 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833955} normal block at 0x000001C87EA166B0, 8 bytes long.
 Data: < l% &#200;   > 00 6C 25 7F C8 01 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x000001C87EA20270, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001C87EA0AC00, 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 0x000001C87EA21AD0, 16 bytes long.
 Data: <&#168;9&#162;~&#200;           > A8 39 A2 7E C8 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001C87EA21C60, 16 bytes long.
 Data: < 9&#162;~&#200;           > 80 39 A2 7E C8 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001C87EA1CCB0, 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 0x000001C87EA219E0, 16 bytes long.
 Data: <X9&#162;~&#200;           > 58 39 A2 7E C8 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001C87EA21940, 16 bytes long.
 Data: <09&#162;~&#200;           > 30 39 A2 7E C8 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001C87EA22200, 16 bytes long.
 Data: < 9&#162;~&#200;           > 08 39 A2 7E C8 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001C87EA218F0, 16 bytes long.
 Data: <&#224;8&#162;~&#200;           > E0 38 A2 7E C8 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001C87EA1FD70, 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 0x000001C87EA22020, 16 bytes long.
 Data: < &#188;&#160;~&#200;           > 98 BC A0 7E C8 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001C87EA1D790, 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 0x000001C87EA21EE0, 16 bytes long.
 Data: <p&#188;&#160;~&#200;           > 70 BC A0 7E C8 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001C87EA21710, 16 bytes long.
 Data: <H&#188;&#160;~&#200;           > 48 BC A0 7E C8 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001C87EA21FD0, 16 bytes long.
 Data: < &#188;&#160;~&#200;           > 20 BC A0 7E C8 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001C87EA218A0, 16 bytes long.
 Data: <&#248;&#187;&#160;~&#200;           > F8 BB A0 7E C8 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001C87EA21440, 16 bytes long.
 Data: <&#208;&#187;&#160;~&#200;           > D0 BB A0 7E C8 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001C87EA213F0, 16 bytes long.
 Data: <&#168;&#187;&#160;~&#200;           > A8 BB A0 7E C8 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001C87EA1D850, 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 0x000001C87EA21350, 16 bytes long.
 Data: < &#187;&#160;~&#200;           > 80 BB A0 7E C8 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001C87EA0BB80, 320 bytes long.
 Data: <P &#162;~&#200;   P&#216;&#161;~&#200;   > 50 13 A2 7E C8 01 00 00 50 D8 A1 7E C8 01 00 00 
{273} normal block at 0x000001C87EA21850, 16 bytes long.
 Data: <&#192;8&#162;~&#200;           > C0 38 A2 7E C8 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001C87EA215D0, 16 bytes long.
 Data: < 8&#162;~&#200;           > 98 38 A2 7E C8 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001C87EA1CB30, 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 0x000001C87EA221B0, 16 bytes long.
 Data: <p8&#162;~&#200;           > 70 38 A2 7E C8 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001C87EA1CAD0, 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 0x000001C87EA21800, 16 bytes long.
 Data: <&#184;7&#162;~&#200;           > B8 37 A2 7E C8 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001C87EA213A0, 16 bytes long.
 Data: < 7&#162;~&#200;           > 90 37 A2 7E C8 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001C87EA21B20, 16 bytes long.
 Data: <h7&#162;~&#200;           > 68 37 A2 7E C8 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001C87EA21E90, 16 bytes long.
 Data: <@7&#162;~&#200;           > 40 37 A2 7E C8 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001C87EA216C0, 16 bytes long.
 Data: < 7&#162;~&#200;           > 18 37 A2 7E C8 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001C87EA21670, 16 bytes long.
 Data: <&#240;6&#162;~&#200;           > F0 36 A2 7E C8 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001C87EA21620, 16 bytes long.
 Data: < &#252;&#161;~&#200;           > 20 FC A1 7E C8 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001C87EA1FC20, 40 bytes long.
 Data: <  &#162;~&#200;    &#188;  &#200;   > 20 16 A2 7E C8 01 00 00 20 BC 16 7F C8 01 00 00 
{259} normal block at 0x000001C87EA21A80, 16 bytes long.
 Data: <&#208;6&#162;~&#200;           > D0 36 A2 7E C8 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001C87EA21580, 16 bytes long.
 Data: <&#168;6&#162;~&#200;           > A8 36 A2 7E C8 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001C87EA1D190, 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 0x000001C87EA22110, 16 bytes long.
 Data: < 6&#162;~&#200;           > 80 36 A2 7E C8 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001C87EA23680, 992 bytes long.
 Data: < !&#162;~&#200;    &#209;&#161;~&#200;   > 10 21 A2 7E C8 01 00 00 90 D1 A1 7E C8 01 00 00 
{91} normal block at 0x000001C87EA1D430, 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 0x000001C87EA16610, 16 bytes long.
 Data: <@&#251;&#161;~&#200;           > 40 FB A1 7E C8 01 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x000001C87EA1FB40, 40 bytes long.
 Data: < f&#161;~&#200;   0&#212;&#161;~&#200;   > 10 66 A1 7E C8 01 00 00 30 D4 A1 7E C8 01 00 00 
{68} normal block at 0x000001C87EA171F0, 16 bytes long.
 Data: < &#234;&#253;u&#247;           > 80 EA FD 75 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001C87EA16ED0, 16 bytes long.
 Data: <@&#233;&#253;u&#247;           > 40 E9 FD 75 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001C87EA16E80, 16 bytes long.
 Data: <&#248;W&#250;u&#247;           > F8 57 FA 75 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001C87EA173D0, 16 bytes long.
 Data: <&#216;W&#250;u&#247;           > D8 57 FA 75 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001C87EA16890, 16 bytes long.
 Data: <P &#250;u&#247;           > 50 04 FA 75 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001C87EA16F70, 16 bytes long.
 Data: <0 &#250;u&#247;           > 30 04 FA 75 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001C87EA171A0, 16 bytes long.
 Data: <&#224; &#250;u&#247;           > E0 02 FA 75 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001C87EA165C0, 16 bytes long.
 Data: <  &#250;u&#247;           > 10 04 FA 75 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001C87EA16980, 16 bytes long.
 Data: <p &#250;u&#247;           > 70 04 FA 75 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001C87EA170B0, 16 bytes long.
 Data: < &#192;&#248;u&#247;           > 18 C0 F8 75 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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