Task 38683282

Name test_173-GPUGRID_TEST_ATM_40STEP_20261023-32-40-RND5816_0
Workunit 31624856
Created 27 Oct 2026, 11:14:46 UTC
Sent 27 Oct 2026, 11:14:56 UTC
Report deadline 1 Nov 2026, 11:14:56 UTC
Received 27 Oct 2026, 14:19:18 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 652253
Run time 1 hours 0 min 7 sec
CPU time 57 min 56 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 12,168.74 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 741.39 MB
Peak swap size 6.91 GB
Peak disk usage 3.24 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
14:19:39 (16364): wrapper (7.9.26016): starting
14:19:39 (16364): 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
14:19:41 (16364): Library/usr/bin/tar.exe exited; CPU time 0.000000
14:19:41 (16364): 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\13\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\13\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
15:18:06 (16364): C:/Windows/system32/cmd.exe exited; CPU time 3476.593750
15:18:06 (16364): 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: 67937537 bytes.
Dumping objects ->
{3835893} normal block at 0x0000018FF9B660D0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835882} normal block at 0x0000018FF9B66060, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835871} normal block at 0x0000018FF9B661B0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835860} normal block at 0x0000018FF9B65FF0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835849} normal block at 0x0000018FF9B66220, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835818} normal block at 0x0000018FFB8F54F0, 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) : {3835805} normal block at 0x0000018FF9B5F240, 8 bytes long.
 Data: <   &#250;    > 00 00 02 FA 8F 01 00 00 
{3833957} normal block at 0x0000018FF9B5EDE0, 8 bytes long.
 Data: < &#158;&#184;&#249;    > 10 9E B8 F9 8F 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000018FF9B60C20, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000018FF9B4EC00, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x0000018FF9B64C50, 16 bytes long.
 Data: <([&#182;&#249;            > 28 5B B6 F9 8F 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000018FF9B65330, 16 bytes long.
 Data: < [&#182;&#249;            > 00 5B B6 F9 8F 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000018FF9B5F490, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x0000018FF9B651F0, 16 bytes long.
 Data: <&#216;Z&#182;&#249;            > D8 5A B6 F9 8F 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000018FF9B65420, 16 bytes long.
 Data: <&#176;Z&#182;&#249;            > B0 5A B6 F9 8F 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000018FF9B65240, 16 bytes long.
 Data: < Z&#182;&#249;            > 88 5A B6 F9 8F 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000018FF9B64C00, 16 bytes long.
 Data: <`Z&#182;&#249;            > 60 5A B6 F9 8F 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000018FF9B65DC0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x0000018FF9B64B10, 16 bytes long.
 Data: <X&#181;&#180;&#249;            > 58 B5 B4 F9 8F 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000018FF9B5F5B0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x0000018FF9B656A0, 16 bytes long.
 Data: <0&#181;&#180;&#249;            > 30 B5 B4 F9 8F 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000018FF9B651A0, 16 bytes long.
 Data: < &#181;&#180;&#249;            > 08 B5 B4 F9 8F 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000018FF9B64980, 16 bytes long.
 Data: <&#224;&#180;&#180;&#249;            > E0 B4 B4 F9 8F 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000018FF9B649D0, 16 bytes long.
 Data: <&#184;&#180;&#180;&#249;            > B8 B4 B4 F9 8F 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000018FF9B64E80, 16 bytes long.
 Data: < &#180;&#180;&#249;            > 90 B4 B4 F9 8F 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000018FF9B64930, 16 bytes long.
 Data: <h&#180;&#180;&#249;            > 68 B4 B4 F9 8F 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000018FF9B601B0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x0000018FF9B652E0, 16 bytes long.
 Data: <@&#180;&#180;&#249;            > 40 B4 B4 F9 8F 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000018FF9B4B440, 320 bytes long.
 Data: <&#224;R&#182;&#249;    &#176; &#182;&#249;    > E0 52 B6 F9 8F 01 00 00 B0 01 B6 F9 8F 01 00 00 
{274} normal block at 0x0000018FF9B64AC0, 16 bytes long.
 Data: <@Z&#182;&#249;            > 40 5A B6 F9 8F 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000018FF9B65060, 16 bytes long.
 Data: < Z&#182;&#249;            > 18 5A B6 F9 8F 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000018FF9B5F670, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x0000018FF9B648E0, 16 bytes long.
 Data: <&#240;Y&#182;&#249;            > F0 59 B6 F9 8F 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000018FF9B5FB50, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x0000018FF9B64890, 16 bytes long.
 Data: <8Y&#182;&#249;            > 38 59 B6 F9 8F 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000018FF9B65150, 16 bytes long.
 Data: < Y&#182;&#249;            > 10 59 B6 F9 8F 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000018FF9B65100, 16 bytes long.
 Data: <&#232;X&#182;&#249;            > E8 58 B6 F9 8F 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000018FF9B655B0, 16 bytes long.
 Data: <&#192;X&#182;&#249;            > C0 58 B6 F9 8F 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000018FF9B65560, 16 bytes long.
 Data: < X&#182;&#249;            > 98 58 B6 F9 8F 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000018FF9B64840, 16 bytes long.
 Data: <pX&#182;&#249;            > 70 58 B6 F9 8F 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000018FF9B65290, 16 bytes long.
 Data: <&#208;&#140;&#181;&#249;            > D0 8C B5 F9 8F 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000018FF9B58CD0, 40 bytes long.
 Data: < R&#182;&#249;    &#240;T &#251;    > 90 52 B6 F9 8F 01 00 00 F0 54 8F FB 8F 01 00 00 
{260} normal block at 0x0000018FF9B650B0, 16 bytes long.
 Data: <PX&#182;&#249;            > 50 58 B6 F9 8F 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000018FF9B65600, 16 bytes long.
 Data: <(X&#182;&#249;            > 28 58 B6 F9 8F 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000018FF9B5FEB0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x0000018FF9B65510, 16 bytes long.
 Data: < X&#182;&#249;            > 00 58 B6 F9 8F 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000018FF9B65800, 992 bytes long.
 Data: < U&#182;&#249;    &#176;&#254;&#181;&#249;    > 10 55 B6 F9 8F 01 00 00 B0 FE B5 F9 8F 01 00 00 
{92} normal block at 0x0000018FF9B5FC70, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x0000018FF9B5EA70, 16 bytes long.
 Data: <0&#199;&#180;&#249;            > 30 C7 B4 F9 8F 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x0000018FF9B4C730, 40 bytes long.
 Data: <p&#234;&#181;&#249;    p&#252;&#181;&#249;    > 70 EA B5 F9 8F 01 00 00 70 FC B5 F9 8F 01 00 00 
{69} normal block at 0x0000018FF9B5F330, 16 bytes long.
 Data: < &#234;&#251;&#253;&#247;           > 80 EA FB FD F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000018FF9B5E930, 16 bytes long.
 Data: <@&#233;&#251;&#253;&#247;           > 40 E9 FB FD F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000018FF9B5EC50, 16 bytes long.
 Data: <&#248;W&#248;&#253;&#247;           > F8 57 F8 FD F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000018FF9B5F100, 16 bytes long.
 Data: <&#216;W&#248;&#253;&#247;           > D8 57 F8 FD F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000018FF9B5F1A0, 16 bytes long.
 Data: <P &#248;&#253;&#247;           > 50 04 F8 FD F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000018FF9B5E840, 16 bytes long.
 Data: <0 &#248;&#253;&#247;           > 30 04 F8 FD F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000018FF9B5F150, 16 bytes long.
 Data: <&#224; &#248;&#253;&#247;           > E0 02 F8 FD F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000018FF9B5F2E0, 16 bytes long.
 Data: <  &#248;&#253;&#247;           > 10 04 F8 FD F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000018FF9B5F290, 16 bytes long.
 Data: <p &#248;&#253;&#247;           > 70 04 F8 FD F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000018FF9B5F0B0, 16 bytes long.
 Data: < &#192;&#246;&#253;&#247;           > 18 C0 F6 FD F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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