Task 38601107

Name p38_A04_A08_r0_4-QUICO_ATM_GAFF2_NAGL_p38-2-6-RND2566_1
Workunit 31555703
Created 9 Apr 2026, 10:26:26 UTC
Sent 9 Apr 2026, 10:26:32 UTC
Report deadline 14 Apr 2026, 10:26:32 UTC
Received 9 Apr 2026, 15:25:12 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 631621
Run time 4 hours 23 min 16 sec
CPU time 3 hours 37 min 40 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 35,920.74 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 710.85 MB
Peak swap size 11.45 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
06:01:35 (27216): wrapper (7.9.26016): starting
06:01:35 (27216): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A04_A08_0.pdb
QB_A04_A08_0.xml
QB_A04_A08.inpcrd
QB_A04_A08_input.yaml
QB_A04_A08.pdb
QB_A04_A08.prmtop
QB_A04_A08_sys.xml
run.bat
run.sh
06:01:36 (27216): Library/usr/bin/tar.exe exited; CPU time 0.000000
06:01:36 (27216): 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
10:24:23 (27216): C:/Windows/system32/cmd.exe exited; CPU time 13060.984375
10:24:23 (27216): 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: 214327877 bytes.
Dumping objects ->
{3835205} normal block at 0x0000015C193C8A40, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835194} normal block at 0x0000015C193C9370, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835183} normal block at 0x0000015C193C94C0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835172} normal block at 0x0000015C193C9220, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835161} normal block at 0x0000015C193C9450, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835130} normal block at 0x0000015C1B034670, 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) : {3835117} normal block at 0x0000015C1939D1A0, 8 bytes long.
 Data: <  1 \   > 00 00 31 19 5C 01 00 00 
{3833959} normal block at 0x0000015C1939DC90, 8 bytes long.
 Data: < &#234;&#244; \   > 90 EA F4 1A 5C 01 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x0000015C19391770, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000015C1938F800, 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 0x0000015C193A5F70, 16 bytes long.
 Data: <&#216;e: \           > D8 65 3A 19 5C 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000015C193A5C00, 16 bytes long.
 Data: <&#176;e: \           > B0 65 3A 19 5C 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000015C193A0790, 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 0x0000015C193A5390, 16 bytes long.
 Data: < e: \           > 88 65 3A 19 5C 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000015C193A5930, 16 bytes long.
 Data: <`e: \           > 60 65 3A 19 5C 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000015C193A5BB0, 16 bytes long.
 Data: <8e: \           > 38 65 3A 19 5C 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000015C193A5F20, 16 bytes long.
 Data: < e: \           > 10 65 3A 19 5C 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000015C1939F350, 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 0x0000015C193A56B0, 16 bytes long.
 Data: <(&#254;8 \           > 28 FE 38 19 5C 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000015C193A07F0, 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 0x0000015C193A5CF0, 16 bytes long.
 Data: < &#254;8 \           > 00 FE 38 19 5C 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000015C193A6060, 16 bytes long.
 Data: <&#216;&#253;8 \           > D8 FD 38 19 5C 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000015C193A6100, 16 bytes long.
 Data: <&#176;&#253;8 \           > B0 FD 38 19 5C 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000015C193A55C0, 16 bytes long.
 Data: < &#253;8 \           > 88 FD 38 19 5C 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000015C193A5570, 16 bytes long.
 Data: <`&#253;8 \           > 60 FD 38 19 5C 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000015C193A5520, 16 bytes long.
 Data: <8&#253;8 \           > 38 FD 38 19 5C 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000015C193A1210, 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 0x0000015C193A5A20, 16 bytes long.
 Data: < &#253;8 \           > 10 FD 38 19 5C 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000015C1938FD10, 320 bytes long.
 Data: < Z: \     : \   > 20 5A 3A 19 5C 01 00 00 10 12 3A 19 5C 01 00 00 
{275} normal block at 0x0000015C193A5CA0, 16 bytes long.
 Data: <&#240;d: \           > F0 64 3A 19 5C 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000015C193A5A70, 16 bytes long.
 Data: <&#200;d: \           > C8 64 3A 19 5C 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000015C193A1150, 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 0x0000015C193A60B0, 16 bytes long.
 Data: <&#160;d: \           > A0 64 3A 19 5C 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000015C193A0A90, 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 0x0000015C193A5ED0, 16 bytes long.
 Data: <&#232;c: \           > E8 63 3A 19 5C 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000015C193A5E30, 16 bytes long.
 Data: <&#192;c: \           > C0 63 3A 19 5C 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000015C193A5DE0, 16 bytes long.
 Data: < c: \           > 98 63 3A 19 5C 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000015C193A57F0, 16 bytes long.
 Data: <pc: \           > 70 63 3A 19 5C 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000015C193A5D90, 16 bytes long.
 Data: <Hc: \           > 48 63 3A 19 5C 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000015C193A5E80, 16 bytes long.
 Data: < c: \           > 20 63 3A 19 5C 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000015C193A5750, 16 bytes long.
 Data: < &#241;9 \           > 20 F1 39 19 5C 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000015C1939F120, 40 bytes long.
 Data: <PW: \   pF  \   > 50 57 3A 19 5C 01 00 00 70 46 03 1B 5C 01 00 00 
{261} normal block at 0x0000015C193A61A0, 16 bytes long.
 Data: < c: \           > 00 63 3A 19 5C 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000015C193A6010, 16 bytes long.
 Data: <&#216;b: \           > D8 62 3A 19 5C 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000015C193A1630, 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 0x0000015C193A5340, 16 bytes long.
 Data: <&#176;b: \           > B0 62 3A 19 5C 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000015C193A62B0, 992 bytes long.
 Data: <@S: \   0 : \   > 40 53 3A 19 5C 01 00 00 30 16 3A 19 5C 01 00 00 
{93} normal block at 0x0000015C193A11B0, 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 0x0000015C1939D330, 16 bytes long.
 Data: < &#248;9 \           > 20 F8 39 19 5C 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x0000015C1939F820, 40 bytes long.
 Data: <0&#211;9 \   &#176; : \   > 30 D3 39 19 5C 01 00 00 B0 11 3A 19 5C 01 00 00 
{70} normal block at 0x0000015C1939DC40, 16 bytes long.
 Data: < &#234;&#215;&#147;&#247;           > 80 EA D7 93 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000015C1939DAB0, 16 bytes long.
 Data: <@&#233;&#215;&#147;&#247;           > 40 E9 D7 93 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000015C1939D0B0, 16 bytes long.
 Data: <&#248;W&#212;&#147;&#247;           > F8 57 D4 93 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000015C1939CE30, 16 bytes long.
 Data: <&#216;W&#212;&#147;&#247;           > D8 57 D4 93 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000015C1939CE80, 16 bytes long.
 Data: <P &#212;&#147;&#247;           > 50 04 D4 93 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000015C1939D150, 16 bytes long.
 Data: <0 &#212;&#147;&#247;           > 30 04 D4 93 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000015C1939D6A0, 16 bytes long.
 Data: <&#224; &#212;&#147;&#247;           > E0 02 D4 93 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000015C1939DBF0, 16 bytes long.
 Data: <  &#212;&#147;&#247;           > 10 04 D4 93 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000015C1939DD80, 16 bytes long.
 Data: <p &#212;&#147;&#247;           > 70 04 D4 93 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000015C1939D740, 16 bytes long.
 Data: < &#192;&#210;&#147;&#247;           > 18 C0 D2 93 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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