Task 38677894

Name test_901-GPUGRID_TEST_ATM_40STEP_20261023-27-40-RND6361_0
Workunit 31619748
Created 26 Oct 2026, 15:44:11 UTC
Sent 26 Oct 2026, 15:44:20 UTC
Report deadline 31 Oct 2026, 15:44:20 UTC
Received 26 Oct 2026, 17:36:33 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 140554
Run time 38 min 58 sec
CPU time 38 min 58 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 35,585.07 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 730.75 MB
Peak swap size 13.03 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
09:59:06 (5288): wrapper (7.9.26016): starting
09:59:06 (5288): 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
09:59:08 (5288): Library/usr/bin/tar.exe exited; CPU time 0.000000
09:59:08 (5288): 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\7\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\7\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
10:34:18 (5288): C:/Windows/system32/cmd.exe exited; CPU time 2338.312500
10:34:18 (5288): 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: 35875327 bytes.
Dumping objects ->
{3835233} normal block at 0x000001CCB8B414F0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835222} normal block at 0x000001CCB8B40D10, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835211} normal block at 0x000001CCB8B41480, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835200} normal block at 0x000001CCB8B41640, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835189} normal block at 0x000001CCB8B413A0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835158} normal block at 0x000001CCB8C32720, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835147} normal block at 0x000001CCB8C4D650, 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) : {3835144} normal block at 0x000001CCB6ED7990, 8 bytes long.
 Data: <  &#160;&#184;&#204;   > 00 00 A0 B8 CC 01 00 00 
{3834540} normal block at 0x000001CCB8C4CD60, 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 0x000001CCB6ED78F0, 8 bytes long.
 Data: < &#234;&#180;&#184;&#204;   > 00 EA B4 B8 CC 01 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001CCB6EC5F80, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001CCB6ECBB70, 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 0x000001CCB6EE3000, 16 bytes long.
 Data: < M&#238;&#182;&#204;           > 98 4D EE B6 CC 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001CCB6EE2A60, 16 bytes long.
 Data: <pM&#238;&#182;&#204;           > 70 4D EE B6 CC 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001CCB6EDC8A0, 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 0x000001CCB6EE2A10, 16 bytes long.
 Data: <HM&#238;&#182;&#204;           > 48 4D EE B6 CC 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001CCB6EE2F10, 16 bytes long.
 Data: < M&#238;&#182;&#204;           > 20 4D EE B6 CC 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001CCB6EE29C0, 16 bytes long.
 Data: <&#248;L&#238;&#182;&#204;           > F8 4C EE B6 CC 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001CCB6EE3230, 16 bytes long.
 Data: <&#208;L&#238;&#182;&#204;           > D0 4C EE B6 CC 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001CCB6EDE260, 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 0x000001CCB6EE31E0, 16 bytes long.
 Data: <X&#207;&#236;&#182;&#204;           > 58 CF EC B6 CC 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001CCB6EDD500, 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 0x000001CCB6EE3190, 16 bytes long.
 Data: <0&#207;&#236;&#182;&#204;           > 30 CF EC B6 CC 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001CCB6EE34B0, 16 bytes long.
 Data: < &#207;&#236;&#182;&#204;           > 08 CF EC B6 CC 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001CCB6EE26F0, 16 bytes long.
 Data: <&#224;&#206;&#236;&#182;&#204;           > E0 CE EC B6 CC 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001CCB6EE35F0, 16 bytes long.
 Data: <&#184;&#206;&#236;&#182;&#204;           > B8 CE EC B6 CC 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001CCB6EE2AB0, 16 bytes long.
 Data: < &#206;&#236;&#182;&#204;           > 90 CE EC B6 CC 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001CCB6EE2D80, 16 bytes long.
 Data: <h&#206;&#236;&#182;&#204;           > 68 CE EC B6 CC 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001CCB6EDC6C0, 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 0x000001CCB6EE2FB0, 16 bytes long.
 Data: <@&#206;&#236;&#182;&#204;           > 40 CE EC B6 CC 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001CCB6ECCE40, 320 bytes long.
 Data: <&#176;/&#238;&#182;&#204;   &#192;&#198;&#237;&#182;&#204;   > B0 2F EE B6 CC 01 00 00 C0 C6 ED B6 CC 01 00 00 
{275} normal block at 0x000001CCB6EE30A0, 16 bytes long.
 Data: <&#176;L&#238;&#182;&#204;           > B0 4C EE B6 CC 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001CCB6EE2880, 16 bytes long.
 Data: < L&#238;&#182;&#204;           > 88 4C EE B6 CC 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001CCB6EDC900, 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 0x000001CCB6EE2970, 16 bytes long.
 Data: <`L&#238;&#182;&#204;           > 60 4C EE B6 CC 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001CCB6EDD4A0, 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 0x000001CCB6EE2B50, 16 bytes long.
 Data: <&#168;K&#238;&#182;&#204;           > A8 4B EE B6 CC 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001CCB6EE2920, 16 bytes long.
 Data: < K&#238;&#182;&#204;           > 80 4B EE B6 CC 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001CCB6EE33C0, 16 bytes long.
 Data: <XK&#238;&#182;&#204;           > 58 4B EE B6 CC 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001CCB6EE3460, 16 bytes long.
 Data: <0K&#238;&#182;&#204;           > 30 4B EE B6 CC 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001CCB6EE3410, 16 bytes long.
 Data: < K&#238;&#182;&#204;           > 08 4B EE B6 CC 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001CCB6EE2C90, 16 bytes long.
 Data: <&#224;J&#238;&#182;&#204;           > E0 4A EE B6 CC 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001CCB6EE35A0, 16 bytes long.
 Data: <&#240;&#225;&#237;&#182;&#204;           > F0 E1 ED B6 CC 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001CCB6EDE1F0, 40 bytes long.
 Data: <&#160;5&#238;&#182;&#204;    '&#195;&#184;&#204;   > A0 35 EE B6 CC 01 00 00 20 27 C3 B8 CC 01 00 00 
{261} normal block at 0x000001CCB6EE2740, 16 bytes long.
 Data: <&#192;J&#238;&#182;&#204;           > C0 4A EE B6 CC 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001CCB6EE2D30, 16 bytes long.
 Data: < J&#238;&#182;&#204;           > 98 4A EE B6 CC 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001CCB6EDCFC0, 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 0x000001CCB6EE3550, 16 bytes long.
 Data: <pJ&#238;&#182;&#204;           > 70 4A EE B6 CC 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001CCB6EE4A70, 992 bytes long.
 Data: <P5&#238;&#182;&#204;   &#192;&#207;&#237;&#182;&#204;   > 50 35 EE B6 CC 01 00 00 C0 CF ED B6 CC 01 00 00 
{93} normal block at 0x000001CCB6EDC9C0, 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 0x000001CCB6ED78A0, 16 bytes long.
 Data: <&#192;&#230;&#237;&#182;&#204;           > C0 E6 ED B6 CC 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000001CCB6EDE6C0, 40 bytes long.
 Data: <&#160;x&#237;&#182;&#204;   &#192;&#201;&#237;&#182;&#204;   > A0 78 ED B6 CC 01 00 00 C0 C9 ED B6 CC 01 00 00 
{70} normal block at 0x000001CCB6ED8610, 16 bytes long.
 Data: < &#234; &#245;&#247;           > 80 EA 00 F5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001CCB6ED7DF0, 16 bytes long.
 Data: <@&#233; &#245;&#247;           > 40 E9 00 F5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001CCB6ED8250, 16 bytes long.
 Data: <&#248;W&#253;&#244;&#247;           > F8 57 FD F4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001CCB6ED8480, 16 bytes long.
 Data: <&#216;W&#253;&#244;&#247;           > D8 57 FD F4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001CCB6ED7B70, 16 bytes long.
 Data: <P &#253;&#244;&#247;           > 50 04 FD F4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001CCB6ED8200, 16 bytes long.
 Data: <0 &#253;&#244;&#247;           > 30 04 FD F4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001CCB6ED7DA0, 16 bytes long.
 Data: <&#224; &#253;&#244;&#247;           > E0 02 FD F4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001CCB6ED7B20, 16 bytes long.
 Data: <  &#253;&#244;&#247;           > 10 04 FD F4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001CCB6ED7940, 16 bytes long.
 Data: <p &#253;&#244;&#247;           > 70 04 FD F4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001CCB6ED85C0, 16 bytes long.
 Data: < &#192;&#251;&#244;&#247;           > 18 C0 FB F4 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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