Task 38683074

Name test_600-GPUGRID_TEST_ATM_40STEP_20261023-17-40-RND7740_0
Workunit 31624654
Created 27 Oct 2026, 10:20:43 UTC
Sent 27 Oct 2026, 10:20:51 UTC
Report deadline 1 Nov 2026, 10:20:51 UTC
Received 27 Oct 2026, 13:37:16 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 637325
Run time 1 hours 8 min 30 sec
CPU time 1 hours 3 min 8 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 4,571.92 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 899.29 MB
Peak swap size 2.22 GB
Peak disk usage 3.78 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
14:30:13 (9504): wrapper (7.9.26016): starting
14:30:13 (9504): 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
14:30:15 (9504): Library/usr/bin/tar.exe exited; CPU time 0.000000
14:30:15 (9504): 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\4\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\4\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
15:36:58 (9504): C:/Windows/system32/cmd.exe exited; CPU time 3788.203125
15:36:58 (9504): 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: 47461681 bytes.
Dumping objects ->
{3835194} normal block at 0x000001F37F471100, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835183} normal block at 0x000001F37F470D80, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835172} normal block at 0x000001F37F4715D0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835161} normal block at 0x000001F37F471020, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835150} normal block at 0x000001F37F471330, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835119} normal block at 0x000001F37F51AF20, 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) : {3835106} normal block at 0x000001F37EDC5CB0, 8 bytes long.
 Data: <  4 &#243;   > 00 00 34 7F F3 01 00 00 
{3833949} normal block at 0x000001F37EDC62F0, 8 bytes long.
 Data: <&#176;hW &#243;   > B0 68 57 7F F3 01 00 00 
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x000001F37EDD0C80, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001F37EDB5CF0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{290} normal block at 0x000001F37EDD23F0, 16 bytes long.
 Data: <(/&#221;~&#243;           > 28 2F DD 7E F3 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001F37EDD27B0, 16 bytes long.
 Data: < /&#221;~&#243;           > 00 2F DD 7E F3 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001F37EDCBCA0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{287} normal block at 0x000001F37EDD28F0, 16 bytes long.
 Data: <&#216;.&#221;~&#243;           > D8 2E DD 7E F3 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001F37EDD2760, 16 bytes long.
 Data: <&#176;.&#221;~&#243;           > B0 2E DD 7E F3 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001F37EDD1E00, 16 bytes long.
 Data: < .&#221;~&#243;           > 88 2E DD 7E F3 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001F37EDD2710, 16 bytes long.
 Data: <`.&#221;~&#243;           > 60 2E DD 7E F3 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001F37EDCA3B0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{282} normal block at 0x000001F37EDD1D10, 16 bytes long.
 Data: < \&#219;~&#243;           > 88 5C DB 7E F3 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001F37EDCB6A0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{280} normal block at 0x000001F37EDD2530, 16 bytes long.
 Data: <`\&#219;~&#243;           > 60 5C DB 7E F3 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001F37EDD1AE0, 16 bytes long.
 Data: <8\&#219;~&#243;           > 38 5C DB 7E F3 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001F37EDD22B0, 16 bytes long.
 Data: < \&#219;~&#243;           > 10 5C DB 7E F3 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001F37EDD2490, 16 bytes long.
 Data: <&#232;[&#219;~&#243;           > E8 5B DB 7E F3 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001F37EDD1CC0, 16 bytes long.
 Data: <&#192;[&#219;~&#243;           > C0 5B DB 7E F3 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001F37EDD21C0, 16 bytes long.
 Data: < [&#219;~&#243;           > 98 5B DB 7E F3 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001F37EDCBAC0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{272} normal block at 0x000001F37EDD1B30, 16 bytes long.
 Data: <p[&#219;~&#243;           > 70 5B DB 7E F3 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001F37EDB5B70, 320 bytes long.
 Data: <0 &#221;~&#243;   &#192;&#186;&#220;~&#243;   > 30 1B DD 7E F3 01 00 00 C0 BA DC 7E F3 01 00 00 
{270} normal block at 0x000001F37EDD20D0, 16 bytes long.
 Data: <@.&#221;~&#243;           > 40 2E DD 7E F3 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001F37EDD2440, 16 bytes long.
 Data: < .&#221;~&#243;           > 18 2E DD 7E F3 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001F37EDCBE80, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{267} normal block at 0x000001F37EDD2990, 16 bytes long.
 Data: <&#240;-&#221;~&#243;           > F0 2D DD 7E F3 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001F37EDCBA60, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{265} normal block at 0x000001F37EDD28A0, 16 bytes long.
 Data: <8-&#221;~&#243;           > 38 2D DD 7E F3 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001F37EDD2850, 16 bytes long.
 Data: < -&#221;~&#243;           > 10 2D DD 7E F3 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001F37EDD2350, 16 bytes long.
 Data: <&#232;,&#221;~&#243;           > E8 2C DD 7E F3 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001F37EDD1F40, 16 bytes long.
 Data: <&#192;,&#221;~&#243;           > C0 2C DD 7E F3 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001F37EDD2120, 16 bytes long.
 Data: < ,&#221;~&#243;           > 98 2C DD 7E F3 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001F37EDD2080, 16 bytes long.
 Data: <p,&#221;~&#243;           > 70 2C DD 7E F3 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001F37EDD1C70, 16 bytes long.
 Data: <`&#162;&#220;~&#243;           > 60 A2 DC 7E F3 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001F37EDCA260, 40 bytes long.
 Data: <p &#221;~&#243;    &#175;Q &#243;   > 70 1C DD 7E F3 01 00 00 20 AF 51 7F F3 01 00 00 
{256} normal block at 0x000001F37EDD1BD0, 16 bytes long.
 Data: <P,&#221;~&#243;           > 50 2C DD 7E F3 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001F37EDD2620, 16 bytes long.
 Data: <(,&#221;~&#243;           > 28 2C DD 7E F3 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001F37EDCC0C0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{253} normal block at 0x000001F37EDD2940, 16 bytes long.
 Data: < ,&#221;~&#243;           > 00 2C DD 7E F3 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000001F37EDD2C00, 992 bytes long.
 Data: <@)&#221;~&#243;   &#192;&#192;&#220;~&#243;   > 40 29 DD 7E F3 01 00 00 C0 C0 DC 7E F3 01 00 00 
{88} normal block at 0x000001F37EDCC4E0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{87} normal block at 0x000001F37EDC5E90, 16 bytes long.
 Data: <0&#167;&#220;~&#243;           > 30 A7 DC 7E F3 01 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x000001F37EDCA730, 40 bytes long.
 Data: < ^&#220;~&#243;   &#224;&#196;&#220;~&#243;   > 90 5E DC 7E F3 01 00 00 E0 C4 DC 7E F3 01 00 00 
{65} normal block at 0x000001F37EDC5760, 16 bytes long.
 Data: < &#234;&#192;j&#247;           > 80 EA C0 6A F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001F37EDC5A80, 16 bytes long.
 Data: <@&#233;&#192;j&#247;           > 40 E9 C0 6A F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001F37EDC5710, 16 bytes long.
 Data: <&#248;W&#189;j&#247;           > F8 57 BD 6A F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001F37EDC56C0, 16 bytes long.
 Data: <&#216;W&#189;j&#247;           > D8 57 BD 6A F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001F37EDC60C0, 16 bytes long.
 Data: <P &#189;j&#247;           > 50 04 BD 6A F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001F37EDC5800, 16 bytes long.
 Data: <0 &#189;j&#247;           > 30 04 BD 6A F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001F37EDC5670, 16 bytes long.
 Data: <&#224; &#189;j&#247;           > E0 02 BD 6A F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001F37EDC5DA0, 16 bytes long.
 Data: <  &#189;j&#247;           > 10 04 BD 6A F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001F37EDC5490, 16 bytes long.
 Data: <p &#189;j&#247;           > 70 04 BD 6A F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001F37EDC58A0, 16 bytes long.
 Data: < &#192;&#187;j&#247;           > 18 C0 BB 6A F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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