Task 38661567

Name test_1384-GPUGRID_TEST_ATM_2STEP_20261024-1-2-RND8014_0
Workunit 31604979
Created 24 Oct 2026, 15:57:25 UTC
Sent 24 Oct 2026, 16:05:51 UTC
Report deadline 29 Oct 2026, 16:05:51 UTC
Received 25 Oct 2026, 12:20:57 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 654805
Run time 20 min 15 sec
CPU time 18 min 28 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 34,717.23 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 682.86 MB
Peak swap size 3.97 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
00:07:06 (15704): wrapper (7.9.26016): starting
00:07:06 (15704): 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
00:07:11 (15704): Library/usr/bin/tar.exe exited; CPU time 0.000000
00:07:11 (15704): 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
00:26:42 (15704): C:/Windows/system32/cmd.exe exited; CPU time 1108.234375
00:26:42 (15704): 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: 21658895 bytes.
Dumping objects ->
{3835168} normal block at 0x000001F317837750, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835157} normal block at 0x000001F315CC4E90, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835146} normal block at 0x000001F315CC5050, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835135} normal block at 0x000001F315CC4F00, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835124} normal block at 0x000001F315CC4E20, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835093} normal block at 0x000001F317845BB0, 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) : {3835080} normal block at 0x000001F315CBE5E0, 8 bytes long.
 Data: <  &#195; &#243;   > 00 00 C3 15 F3 01 00 00 
{3833939} normal block at 0x000001F315CBE950, 8 bytes long.
 Data: <&#176;&#228;q &#243;   > B0 E4 71 17 F3 01 00 00 
..\zip\boinc_zip.cpp(122) : {301} normal block at 0x000001F315CBF910, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001F315CB53F0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{285} normal block at 0x000001F315CC62B0, 16 bytes long.
 Data: < U&#204; &#243;           > 88 55 CC 15 F3 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001F315CC5860, 16 bytes long.
 Data: <`U&#204; &#243;           > 60 55 CC 15 F3 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001F315CC1330, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{282} normal block at 0x000001F315CC5950, 16 bytes long.
 Data: <8U&#204; &#243;           > 38 55 CC 15 F3 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001F315CC5DB0, 16 bytes long.
 Data: < U&#204; &#243;           > 10 55 CC 15 F3 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001F315CC6260, 16 bytes long.
 Data: <&#232;T&#204; &#243;           > E8 54 CC 15 F3 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001F315CC61C0, 16 bytes long.
 Data: <&#192;T&#204; &#243;           > C0 54 CC 15 F3 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001F315CC4DB0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{277} normal block at 0x000001F315CC5AE0, 16 bytes long.
 Data: < &#180;&#202; &#243;           > 08 B4 CA 15 F3 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001F315CC1570, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{275} normal block at 0x000001F315CC5810, 16 bytes long.
 Data: <&#224;&#179;&#202; &#243;           > E0 B3 CA 15 F3 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001F315CC63A0, 16 bytes long.
 Data: <&#184;&#179;&#202; &#243;           > B8 B3 CA 15 F3 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001F315CC6350, 16 bytes long.
 Data: <&#144;&#179;&#202; &#243;           > 90 B3 CA 15 F3 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001F315CC5EF0, 16 bytes long.
 Data: <h&#179;&#202; &#243;           > 68 B3 CA 15 F3 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001F315CC59A0, 16 bytes long.
 Data: <@&#179;&#202; &#243;           > 40 B3 CA 15 F3 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001F315CC5E50, 16 bytes long.
 Data: < &#179;&#202; &#243;           > 18 B3 CA 15 F3 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001F315CC12D0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{267} normal block at 0x000001F315CC5CC0, 16 bytes long.
 Data: <&#240;&#178;&#202; &#243;           > F0 B2 CA 15 F3 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001F315CAB2F0, 320 bytes long.
 Data: <&#192;\&#204; &#243;   &#208; &#204; &#243;   > C0 5C CC 15 F3 01 00 00 D0 12 CC 15 F3 01 00 00 
{265} normal block at 0x000001F315CC5E00, 16 bytes long.
 Data: <&#160;T&#204; &#243;           > A0 54 CC 15 F3 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001F315CC6300, 16 bytes long.
 Data: <xT&#204; &#243;           > 78 54 CC 15 F3 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001F315CC2110, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{262} normal block at 0x000001F315CC5B80, 16 bytes long.
 Data: <PT&#204; &#243;           > 50 54 CC 15 F3 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001F315CC1BD0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{260} normal block at 0x000001F315CC5720, 16 bytes long.
 Data: < S&#204; &#243;           > 98 53 CC 15 F3 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001F315CC5900, 16 bytes long.
 Data: <pS&#204; &#243;           > 70 53 CC 15 F3 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001F315CC5770, 16 bytes long.
 Data: <HS&#204; &#243;           > 48 53 CC 15 F3 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001F315CC58B0, 16 bytes long.
 Data: < S&#204; &#243;           > 20 53 CC 15 F3 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001F315CBF210, 16 bytes long.
 Data: <&#248;R&#204; &#243;           > F8 52 CC 15 F3 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001F315CBF1C0, 16 bytes long.
 Data: <&#208;R&#204; &#243;           > D0 52 CC 15 F3 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001F315CBF080, 16 bytes long.
 Data: <&#192;P&#204; &#243;           > C0 50 CC 15 F3 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000001F315CC50C0, 40 bytes long.
 Data: <&#128;&#240;&#203; &#243;   &#176;[&#132; &#243;   > 80 F0 CB 15 F3 01 00 00 B0 5B 84 17 F3 01 00 00 
{251} normal block at 0x000001F315CBEFE0, 16 bytes long.
 Data: <&#176;R&#204; &#243;           > B0 52 CC 15 F3 01 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x000001F315CBEB80, 16 bytes long.
 Data: < R&#204; &#243;           > 88 52 CC 15 F3 01 00 00 00 00 00 00 00 00 00 00 
{249} normal block at 0x000001F315CC1930, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{248} normal block at 0x000001F315CBE680, 16 bytes long.
 Data: <`R&#204; &#243;           > 60 52 CC 15 F3 01 00 00 00 00 00 00 00 00 00 00 
{247} normal block at 0x000001F315CC5260, 992 bytes long.
 Data: <&#128;&#230;&#203; &#243;   0 &#204; &#243;   > 80 E6 CB 15 F3 01 00 00 30 19 CC 15 F3 01 00 00 
{83} normal block at 0x000001F315CC1F90, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{82} normal block at 0x000001F315CBE810, 16 bytes long.
 Data: <@&#237;&#202; &#243;           > 40 ED CA 15 F3 01 00 00 00 00 00 00 00 00 00 00 
{81} normal block at 0x000001F315CAED40, 40 bytes long.
 Data: < &#232;&#203; &#243;   &#144; &#204; &#243;   > 10 E8 CB 15 F3 01 00 00 90 1F CC 15 F3 01 00 00 
{60} normal block at 0x000001F315CBE900, 16 bytes long.
 Data: <&#128;&#234;&#198; &#247;           > 80 EA C6 1F F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001F315CBE860, 16 bytes long.
 Data: <@&#233;&#198; &#247;           > 40 E9 C6 1F F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001F315CBE3B0, 16 bytes long.
 Data: <&#248;W&#195; &#247;           > F8 57 C3 1F F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001F315CBEEA0, 16 bytes long.
 Data: <&#216;W&#195; &#247;           > D8 57 C3 1F F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001F315CBEBD0, 16 bytes long.
 Data: <P &#195; &#247;           > 50 04 C3 1F F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000001F315CBE4A0, 16 bytes long.
 Data: <0 &#195; &#247;           > 30 04 C3 1F F7 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x000001F315CBE7C0, 16 bytes long.
 Data: <&#224; &#195; &#247;           > E0 02 C3 1F F7 7F 00 00 00 00 00 00 00 00 00 00 
{53} normal block at 0x000001F315CBE310, 16 bytes long.
 Data: <  &#195; &#247;           > 10 04 C3 1F F7 7F 00 00 00 00 00 00 00 00 00 00 
{52} normal block at 0x000001F315CBE8B0, 16 bytes long.
 Data: <p &#195; &#247;           > 70 04 C3 1F F7 7F 00 00 00 00 00 00 00 00 00 00 
{51} normal block at 0x000001F315CBE630, 16 bytes long.
 Data: < &#192;&#193; &#247;           > 18 C0 C1 1F F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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