Task 38601683

Name p38_A17_A08_r0_1-QUICO_ATM_GAFF2_NAGL_p38-4-6-RND1467_1
Workunit 31556195
Created 9 Apr 2026, 16:23:32 UTC
Sent 9 Apr 2026, 16:23:38 UTC
Report deadline 14 Apr 2026, 16:23:38 UTC
Received 10 Apr 2026, 11:45:21 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 610949
Run time 5 hours 46 min 7 sec
CPU time 5 hours 0 min 42 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 20,322.95 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 706.44 MB
Peak swap size 9.92 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
14:57:03 (41348): wrapper (7.9.26016): starting
14:57:03 (41348): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A17_A08_0.pdb
QB_A17_A08_0.xml
QB_A17_A08.inpcrd
QB_A17_A08_input.yaml
QB_A17_A08.pdb
QB_A17_A08.prmtop
QB_A17_A08_sys.xml
run.bat
run.sh
14:57:04 (41348): Library/usr/bin/tar.exe exited; CPU time 0.000000
14:57:04 (41348): 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: Exiting with failure status due to previous errors
20:42:14 (41348): C:/Windows/system32/cmd.exe exited; CPU time 18042.593750
20:42:14 (41348): 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: 436173757 bytes.
Dumping objects ->
{3835367} normal block at 0x00000231FB330470, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835356} normal block at 0x00000231FB330400, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835345} normal block at 0x00000231FB32FC90, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835334} normal block at 0x00000231FB3301D0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835323} normal block at 0x00000231FB330390, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835292} normal block at 0x00000231FB347810, 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) : {3835279} normal block at 0x00000231FB327940, 8 bytes long.
 Data: <  &#210; 1   > 00 00 D2 FE 31 02 00 00 
{3834065} normal block at 0x00000231FB328480, 8 bytes long.
 Data: < &#222;0 1   > 20 DE 30 FB 31 02 00 00 
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x00000231FB310FF0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x00000231FB312A20, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{298} normal block at 0x00000231FB32D640, 16 bytes long.
 Data: < &#198;2 1           > 98 C6 32 FB 31 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x00000231FB32CF60, 16 bytes long.
 Data: <p&#198;2 1           > 70 C6 32 FB 31 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000231FB325B00, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{295} normal block at 0x00000231FB32C9C0, 16 bytes long.
 Data: <H&#198;2 1           > 48 C6 32 FB 31 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000231FB32CA60, 16 bytes long.
 Data: < &#198;2 1           > 20 C6 32 FB 31 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000231FB32CA10, 16 bytes long.
 Data: < &#197;2 1           > F8 C5 32 FB 31 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000231FB32D500, 16 bytes long.
 Data: <&#208;&#197;2 1           > D0 C5 32 FB 31 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000231FB326F00, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{290} normal block at 0x00000231FB32D4B0, 16 bytes long.
 Data: <X&#194;2 1           > 58 C2 32 FB 31 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000231FB325A40, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{288} normal block at 0x00000231FB32D460, 16 bytes long.
 Data: <0&#194;2 1           > 30 C2 32 FB 31 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000231FB32CD80, 16 bytes long.
 Data: < &#194;2 1           > 08 C2 32 FB 31 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000231FB32CFB0, 16 bytes long.
 Data: < &#193;2 1           > E0 C1 32 FB 31 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000231FB32CB50, 16 bytes long.
 Data: <&#184;&#193;2 1           > B8 C1 32 FB 31 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000231FB32D5A0, 16 bytes long.
 Data: < &#193;2 1           > 90 C1 32 FB 31 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000231FB32D3C0, 16 bytes long.
 Data: <h&#193;2 1           > 68 C1 32 FB 31 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000231FB325080, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{280} normal block at 0x00000231FB32D370, 16 bytes long.
 Data: <@&#193;2 1           > 40 C1 32 FB 31 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000231FB32C140, 320 bytes long.
 Data: <p&#211;2 1    P2 1   > 70 D3 32 FB 31 02 00 00 80 50 32 FB 31 02 00 00 
{278} normal block at 0x00000231FB32D410, 16 bytes long.
 Data: <&#176;&#197;2 1           > B0 C5 32 FB 31 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000231FB32D320, 16 bytes long.
 Data: < &#197;2 1           > 88 C5 32 FB 31 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000231FB325E00, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{275} normal block at 0x00000231FB32D2D0, 16 bytes long.
 Data: <`&#197;2 1           > 60 C5 32 FB 31 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000231FB3258C0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{273} normal block at 0x00000231FB32C880, 16 bytes long.
 Data: <&#168;&#196;2 1           > A8 C4 32 FB 31 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000231FB32D000, 16 bytes long.
 Data: < &#196;2 1           > 80 C4 32 FB 31 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000231FB32D5F0, 16 bytes long.
 Data: <X&#196;2 1           > 58 C4 32 FB 31 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000231FB328160, 16 bytes long.
 Data: <0&#196;2 1           > 30 C4 32 FB 31 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000231FB328110, 16 bytes long.
 Data: < &#196;2 1           > 08 C4 32 FB 31 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000231FB3280C0, 16 bytes long.
 Data: < &#195;2 1           > E0 C3 32 FB 31 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000231FB328070, 16 bytes long.
 Data: < q2 1           > A0 71 32 FB 31 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000231FB3271A0, 40 bytes long.
 Data: <p 2 1    x4 1   > 70 80 32 FB 31 02 00 00 10 78 34 FB 31 02 00 00 
{264} normal block at 0x00000231FB327FD0, 16 bytes long.
 Data: <&#192;&#195;2 1           > C0 C3 32 FB 31 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000231FB327F80, 16 bytes long.
 Data: < &#195;2 1           > 98 C3 32 FB 31 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000231FB325800, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{261} normal block at 0x00000231FB327DA0, 16 bytes long.
 Data: <p&#195;2 1           > 70 C3 32 FB 31 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000231FB32C370, 992 bytes long.
 Data: < }2 1    X2 1   > A0 7D 32 FB 31 02 00 00 00 58 32 FB 31 02 00 00 
{96} normal block at 0x00000231FB3259E0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{95} normal block at 0x00000231FB328660, 16 bytes long.
 Data: <&#208;l2 1           > D0 6C 32 FB 31 02 00 00 00 00 00 00 00 00 00 00 
{94} normal block at 0x00000231FB326CD0, 40 bytes long.
 Data: <` 2 1    Y2 1   > 60 86 32 FB 31 02 00 00 E0 59 32 FB 31 02 00 00 
{71} normal block at 0x00000231FB3282F0, 16 bytes long.
 Data: <  &#204;S            > 80 EA CC 53 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000231FB3277B0, 16 bytes long.
 Data: <@ &#204;S            > 40 E9 CC 53 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000231FB3282A0, 16 bytes long.
 Data: < W&#201;S            > F8 57 C9 53 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000231FB328340, 16 bytes long.
 Data: <&#216;W&#201;S            > D8 57 C9 53 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000231FB328200, 16 bytes long.
 Data: <P &#201;S            > 50 04 C9 53 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000231FB328610, 16 bytes long.
 Data: <0 &#201;S            > 30 04 C9 53 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000231FB328020, 16 bytes long.
 Data: <  &#201;S            > E0 02 C9 53 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000231FB328570, 16 bytes long.
 Data: <  &#201;S            > 10 04 C9 53 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000231FB3285C0, 16 bytes long.
 Data: <p &#201;S            > 70 04 C9 53 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000231FB328250, 16 bytes long.
 Data: < &#192;&#199;S            > 18 C0 C7 53 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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