Task 38674911

Name test_666-GPUGRID_TEST_ATM_40STEP_20261023-20-40-RND5125_0
Workunit 31616915
Created 26 Oct 2026, 6:41:21 UTC
Sent 26 Oct 2026, 6:41:21 UTC
Report deadline 31 Oct 2026, 6:41:21 UTC
Received 26 Oct 2026, 7:25:54 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 647966
Run time 43 min 45 sec
CPU time 41 min 51 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 29,771.31 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 747.41 MB
Peak swap size 13.42 GB
Peak disk usage 3.02 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
13:37:57 (21684): wrapper (7.9.26016): starting
13:37:57 (21684): 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
13:37:59 (21684): Library/usr/bin/tar.exe exited; CPU time 0.015625
13:37:59 (21684): 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\39\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\39\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.
tar: r0/checkpoint.xml: time stamp 2026-10-26 13:40:00 is 109.6774921 s in the future
tar: r1/checkpoint.xml: time stamp 2026-10-26 13:40:01 is 109.6767279 s in the future
tar: r10/checkpoint.xml: time stamp 2026-10-26 13:40:09 is 116.9684837 s in the future
tar: r11/checkpoint.xml: time stamp 2026-10-26 13:40:10 is 117.574278 s in the future
tar: r12/checkpoint.xml: time stamp 2026-10-26 13:40:10 is 117.0548691 s in the future
tar: r13/checkpoint.xml: time stamp 2026-10-26 13:40:11 is 117.6121135 s in the future
tar: r14/checkpoint.xml: time stamp 2026-10-26 13:40:12 is 118.1075745 s in the future
tar: r15/checkpoint.xml: time stamp 2026-10-26 13:40:13 is 118.6019239 s in the future
tar: r16/checkpoint.xml: time stamp 2026-10-26 13:40:14 is 119.0998141 s in the future
tar: r17/checkpoint.xml: time stamp 2026-10-26 13:40:14 is 118.52944 s in the future
tar: r18/checkpoint.xml: time stamp 2026-10-26 13:40:15 is 118.9635103 s in the future
tar: r19/checkpoint.xml: time stamp 2026-10-26 13:40:16 is 119.4219065 s in the future
tar: r2/checkpoint.xml: time stamp 2026-10-26 13:40:02 is 104.7633591 s in the future
tar: r20/checkpoint.xml: time stamp 2026-10-26 13:40:17 is 119.2153891 s in the future
tar: r21/checkpoint.xml: time stamp 2026-10-26 13:40:18 is 119.8848437 s in the future
tar: r3/checkpoint.xml: time stamp 2026-10-26 13:40:03 is 104.1890658 s in the future
tar: r4/checkpoint.xml: time stamp 2026-10-26 13:40:04 is 104.8396364 s in the future
tar: r5/checkpoint.xml: time stamp 2026-10-26 13:40:05 is 105.3664795 s in the future
tar: r6/checkpoint.xml: time stamp 2026-10-26 13:40:05 is 105.0482465 s in the future
tar: r7/checkpoint.xml: time stamp 2026-10-26 13:40:06 is 105.6389481 s in the future
tar: r8/checkpoint.xml: time stamp 2026-10-26 13:40:07 is 106.3162207 s in the future
tar: r9/checkpoint.xml: time stamp 2026-10-26 13:40:08 is 106.8550894 s in the future
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
14:20:38 (21684): C:/Windows/system32/cmd.exe exited; CPU time 2511.171875
14:20:38 (21684): 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: 41558089 bytes.
Dumping objects ->
{3835242} normal block at 0x00000271F943DCB0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835231} normal block at 0x00000271F943DEE0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835220} normal block at 0x00000271F943DC40, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835209} normal block at 0x00000271F943E180, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835198} normal block at 0x00000271F7674E80, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835167} normal block at 0x00000271F9486630, 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) : {3835154} normal block at 0x00000271F766B5E0, 8 bytes long.
 Data: <  .&#249;q   > 00 00 2E F9 71 02 00 00 
{3833985} normal block at 0x00000271F766B590, 8 bytes long.
 Data: < TQ&#249;q   > 20 54 51 F9 71 02 00 00 
..\zip\boinc_zip.cpp(122) : {324} normal block at 0x00000271F76722B0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{309} normal block at 0x00000271F7667990, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{308} normal block at 0x00000271F76773F0, 16 bytes long.
 Data: <&#216;|g&#247;q           > D8 7C 67 F7 71 02 00 00 00 00 00 00 00 00 00 00 
{307} normal block at 0x00000271F7676C70, 16 bytes long.
 Data: <&#176;|g&#247;q           > B0 7C 67 F7 71 02 00 00 00 00 00 00 00 00 00 00 
{306} normal block at 0x00000271F766F440, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{305} normal block at 0x00000271F76772B0, 16 bytes long.
 Data: < |g&#247;q           > 88 7C 67 F7 71 02 00 00 00 00 00 00 00 00 00 00 
{304} normal block at 0x00000271F7677710, 16 bytes long.
 Data: <`|g&#247;q           > 60 7C 67 F7 71 02 00 00 00 00 00 00 00 00 00 00 
{303} normal block at 0x00000271F7676EF0, 16 bytes long.
 Data: <8|g&#247;q           > 38 7C 67 F7 71 02 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x00000271F7677210, 16 bytes long.
 Data: < |g&#247;q           > 10 7C 67 F7 71 02 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x00000271F76750B0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{300} normal block at 0x00000271F7677300, 16 bytes long.
 Data: <&#216;&#254;e&#247;q           > D8 FE 65 F7 71 02 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x00000271F766F860, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{298} normal block at 0x00000271F76769F0, 16 bytes long.
 Data: <&#176;&#254;e&#247;q           > B0 FE 65 F7 71 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000271F7677030, 16 bytes long.
 Data: < &#254;e&#247;q           > 88 FE 65 F7 71 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000271F7677670, 16 bytes long.
 Data: <`&#254;e&#247;q           > 60 FE 65 F7 71 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000271F76774E0, 16 bytes long.
 Data: <8&#254;e&#247;q           > 38 FE 65 F7 71 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000271F7677120, 16 bytes long.
 Data: < &#254;e&#247;q           > 10 FE 65 F7 71 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000271F7676C20, 16 bytes long.
 Data: <&#232;&#253;e&#247;q           > E8 FD 65 F7 71 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000271F766FA40, 32 bytes long.
 Data: <CUDA_DEVICE=1 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 31 00 50 55 
{290} normal block at 0x00000271F7676D10, 16 bytes long.
 Data: <&#192;&#253;e&#247;q           > C0 FD 65 F7 71 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000271F765FDC0, 320 bytes long.
 Data: < mg&#247;q   @&#250;f&#247;q   > 10 6D 67 F7 71 02 00 00 40 FA 66 F7 71 02 00 00 
{288} normal block at 0x00000271F76778A0, 16 bytes long.
 Data: <&#240;{g&#247;q           > F0 7B 67 F7 71 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000271F76776C0, 16 bytes long.
 Data: <&#200;{g&#247;q           > C8 7B 67 F7 71 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000271F766FAA0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{285} normal block at 0x00000271F7677620, 16 bytes long.
 Data: <&#160;{g&#247;q           > A0 7B 67 F7 71 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000271F766F980, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{283} normal block at 0x00000271F7677530, 16 bytes long.
 Data: <&#232;zg&#247;q           > E8 7A 67 F7 71 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000271F76777B0, 16 bytes long.
 Data: <&#192;zg&#247;q           > C0 7A 67 F7 71 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000271F76775D0, 16 bytes long.
 Data: < zg&#247;q           > 98 7A 67 F7 71 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000271F7676EA0, 16 bytes long.
 Data: <pzg&#247;q           > 70 7A 67 F7 71 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000271F7676D60, 16 bytes long.
 Data: <Hzg&#247;q           > 48 7A 67 F7 71 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000271F7676AE0, 16 bytes long.
 Data: < zg&#247;q           > 20 7A 67 F7 71 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000271F76770D0, 16 bytes long.
 Data: < Qg&#247;q           > 90 51 67 F7 71 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000271F7675190, 40 bytes long.
 Data: <&#208;pg&#247;q   0fH&#249;q   > D0 70 67 F7 71 02 00 00 30 66 48 F9 71 02 00 00 
{274} normal block at 0x00000271F7676CC0, 16 bytes long.
 Data: < zg&#247;q           > 00 7A 67 F7 71 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000271F7677760, 16 bytes long.
 Data: <&#216;yg&#247;q           > D8 79 67 F7 71 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000271F766FC20, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{271} normal block at 0x00000271F7677440, 16 bytes long.
 Data: <&#176;yg&#247;q           > B0 79 67 F7 71 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000271F76779B0, 992 bytes long.
 Data: <@tg&#247;q    &#252;f&#247;q   > 40 74 67 F7 71 02 00 00 20 FC 66 F7 71 02 00 00 
{106} normal block at 0x00000271F766F320, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{105} normal block at 0x00000271F766B3B0, 16 bytes long.
 Data: <&#208;Og&#247;q           > D0 4F 67 F7 71 02 00 00 00 00 00 00 00 00 00 00 
{104} normal block at 0x00000271F7674FD0, 40 bytes long.
 Data: <&#176;&#179;f&#247;q    &#243;f&#247;q   > B0 B3 66 F7 71 02 00 00 20 F3 66 F7 71 02 00 00 
{83} normal block at 0x00000271F766BD10, 16 bytes long.
 Data: < &#234;&#158;"&#246;           > 80 EA 9E 22 F6 7F 00 00 00 00 00 00 00 00 00 00 
{82} normal block at 0x00000271F766B180, 16 bytes long.
 Data: <@&#233;&#158;"&#246;           > 40 E9 9E 22 F6 7F 00 00 00 00 00 00 00 00 00 00 
{81} normal block at 0x00000271F766B720, 16 bytes long.
 Data: <&#248;W&#155;"&#246;           > F8 57 9B 22 F6 7F 00 00 00 00 00 00 00 00 00 00 
{80} normal block at 0x00000271F766BCC0, 16 bytes long.
 Data: <&#216;W&#155;"&#246;           > D8 57 9B 22 F6 7F 00 00 00 00 00 00 00 00 00 00 
{79} normal block at 0x00000271F766B7C0, 16 bytes long.
 Data: <P &#155;"&#246;           > 50 04 9B 22 F6 7F 00 00 00 00 00 00 00 00 00 00 
{78} normal block at 0x00000271F766BB30, 16 bytes long.
 Data: <0 &#155;"&#246;           > 30 04 9B 22 F6 7F 00 00 00 00 00 00 00 00 00 00 
{77} normal block at 0x00000271F766BC70, 16 bytes long.
 Data: <&#224; &#155;"&#246;           > E0 02 9B 22 F6 7F 00 00 00 00 00 00 00 00 00 00 
{76} normal block at 0x00000271F766B680, 16 bytes long.
 Data: <  &#155;"&#246;           > 10 04 9B 22 F6 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x00000271F766BF40, 16 bytes long.
 Data: <p &#155;"&#246;           > 70 04 9B 22 F6 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x00000271F766BE00, 16 bytes long.
 Data: < &#192; "&#246;           > 18 C0 99 22 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra