Task 38599900

Name p38_A27_A26_r0_1-QUICO_ATM_GAFF2_NAGL_p38-1-6-RND0816_0
Workunit 31554720
Created 8 Apr 2026, 22:13:24 UTC
Sent 8 Apr 2026, 22:13:29 UTC
Report deadline 13 Apr 2026, 22:13:29 UTC
Received 9 Apr 2026, 3:39:54 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651831
Run time 5 hours 23 min 23 sec
CPU time 5 hours 0 min 58 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 19,474.73 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 802.73 MB
Peak swap size 13.00 GB
Peak disk usage 3.10 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
18:16:57 (8228): wrapper (7.9.26016): starting
18:16:57 (8228): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A26_0.pdb
QB_A27_A26_0.xml
QB_A27_A26.inpcrd
QB_A27_A26_input.yaml
QB_A27_A26.pdb
QB_A27_A26.prmtop
QB_A27_A26_sys.xml
run.bat
run.sh
18:17:00 (8228): Library/usr/bin/tar.exe exited; CPU time 0.015625
18:17:00 (8228): 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\27\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\27\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
23:39:14 (8228): C:/Windows/system32/cmd.exe exited; CPU time 18058.875000
23:39:14 (8228): called boinc_finish(0)
0 bytes in 0 Free Blocks.
536 bytes in 8 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: 326230389 bytes.
Dumping objects ->
{3835519} normal block at 0x000002A6ACBE3C20, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835508} normal block at 0x000002A6ACBE3B40, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835497} normal block at 0x000002A6ACBE3AD0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835486} normal block at 0x000002A6ACBE3BB0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835475} normal block at 0x000002A6ACBE37C0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835444} normal block at 0x000002A6AE945C50, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835433} normal block at 0x000002A6ACC3C660, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
..\api\boinc_api.cpp(309) : {3835430} normal block at 0x000002A6ACBDDE50, 8 bytes long.
 Data: <  &#184;&#172;&#166;   > 00 00 B8 AC A6 02 00 00 
{3834684} normal block at 0x000002A6ACC3C250, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833955} normal block at 0x000002A6ACBDDC70, 8 bytes long.
 Data: <p&#214;&#188;&#172;&#166;   > 70 D6 BC AC A6 02 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x000002A6ACBD15A0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002A6ACBD20F0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{293} normal block at 0x000002A6ACBE4790, 16 bytes long.
 Data: <&#184;V&#190;&#172;&#166;           > B8 56 BE AC A6 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002A6ACBE4740, 16 bytes long.
 Data: < V&#190;&#172;&#166;           > 90 56 BE AC A6 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002A6ACBE0DF0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{290} normal block at 0x000002A6ACBE51E0, 16 bytes long.
 Data: <hV&#190;&#172;&#166;           > 68 56 BE AC A6 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002A6ACBE4970, 16 bytes long.
 Data: <@V&#190;&#172;&#166;           > 40 56 BE AC A6 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002A6ACBE46A0, 16 bytes long.
 Data: < V&#190;&#172;&#166;           > 18 56 BE AC A6 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002A6ACBE4BA0, 16 bytes long.
 Data: <&#240;U&#190;&#172;&#166;           > F0 55 BE AC A6 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002A6ACBE3C90, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{285} normal block at 0x000002A6ACBE4600, 16 bytes long.
 Data: <&#168; &#189;&#172;&#166;           > A8 06 BD AC A6 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002A6ACBE1450, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{283} normal block at 0x000002A6ACBE45B0, 16 bytes long.
 Data: <  &#189;&#172;&#166;           > 80 06 BD AC A6 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002A6ACBE5140, 16 bytes long.
 Data: <X &#189;&#172;&#166;           > 58 06 BD AC A6 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002A6ACBE4A60, 16 bytes long.
 Data: <0 &#189;&#172;&#166;           > 30 06 BD AC A6 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002A6ACBE5000, 16 bytes long.
 Data: <  &#189;&#172;&#166;           > 08 06 BD AC A6 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002A6ACBE4F10, 16 bytes long.
 Data: <&#224; &#189;&#172;&#166;           > E0 05 BD AC A6 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002A6ACBE4650, 16 bytes long.
 Data: <&#184; &#189;&#172;&#166;           > B8 05 BD AC A6 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002A6ACBE0A30, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{275} normal block at 0x000002A6ACBE5190, 16 bytes long.
 Data: <  &#189;&#172;&#166;           > 90 05 BD AC A6 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002A6ACBD0590, 320 bytes long.
 Data: < Q&#190;&#172;&#166;   0 &#190;&#172;&#166;   > 90 51 BE AC A6 02 00 00 30 0A BE AC A6 02 00 00 
{273} normal block at 0x000002A6ACBE4510, 16 bytes long.
 Data: <&#208;U&#190;&#172;&#166;           > D0 55 BE AC A6 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002A6ACBE4E70, 16 bytes long.
 Data: <&#168;U&#190;&#172;&#166;           > A8 55 BE AC A6 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002A6ACBE1210, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{270} normal block at 0x000002A6ACBE4CE0, 16 bytes long.
 Data: < U&#190;&#172;&#166;           > 80 55 BE AC A6 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002A6ACBE0B50, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{268} normal block at 0x000002A6ACBE4F60, 16 bytes long.
 Data: <&#200;T&#190;&#172;&#166;           > C8 54 BE AC A6 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002A6ACBE4B50, 16 bytes long.
 Data: <&#160;T&#190;&#172;&#166;           > A0 54 BE AC A6 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002A6ACBE4A10, 16 bytes long.
 Data: <xT&#190;&#172;&#166;           > 78 54 BE AC A6 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002A6ACBE4BF0, 16 bytes long.
 Data: <PT&#190;&#172;&#166;           > 50 54 BE AC A6 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002A6ACBE49C0, 16 bytes long.
 Data: <(T&#190;&#172;&#166;           > 28 54 BE AC A6 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002A6ACBE4E20, 16 bytes long.
 Data: < T&#190;&#172;&#166;           > 00 54 BE AC A6 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002A6ACBE4830, 16 bytes long.
 Data: <&#240;9&#190;&#172;&#166;           > F0 39 BE AC A6 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002A6ACBE39F0, 40 bytes long.
 Data: <0H&#190;&#172;&#166;   P\&#148;&#174;&#166;   > 30 48 BE AC A6 02 00 00 50 5C 94 AE A6 02 00 00 
{259} normal block at 0x000002A6ACBE5050, 16 bytes long.
 Data: <&#224;S&#190;&#172;&#166;           > E0 53 BE AC A6 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002A6ACBE44C0, 16 bytes long.
 Data: <&#184;S&#190;&#172;&#166;           > B8 53 BE AC A6 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000002A6ACBE11B0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{256} normal block at 0x000002A6ACBE4560, 16 bytes long.
 Data: < S&#190;&#172;&#166;           > 90 53 BE AC A6 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000002A6ACBE5390, 992 bytes long.
 Data: <`E&#190;&#172;&#166;   &#176; &#190;&#172;&#166;   > 60 45 BE AC A6 02 00 00 B0 11 BE AC A6 02 00 00 
{91} normal block at 0x000002A6ACBE1330, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{90} normal block at 0x000002A6ACBDD090, 16 bytes long.
 Data: <&#224;&#197;&#188;&#172;&#166;           > E0 C5 BC AC A6 02 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x000002A6ACBCC5E0, 40 bytes long.
 Data: < &#208;&#189;&#172;&#166;   0 &#190;&#172;&#166;   > 90 D0 BD AC A6 02 00 00 30 13 BE AC A6 02 00 00 
{68} normal block at 0x000002A6ACBDD310, 16 bytes long.
 Data: < &#234;K&#132;&#247;           > 80 EA 4B 84 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002A6ACBDD900, 16 bytes long.
 Data: <@&#233;K&#132;&#247;           > 40 E9 4B 84 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002A6ACBDD2C0, 16 bytes long.
 Data: <&#248;WH&#132;&#247;           > F8 57 48 84 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002A6ACBDD5E0, 16 bytes long.
 Data: <&#216;WH&#132;&#247;           > D8 57 48 84 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002A6ACBDD400, 16 bytes long.
 Data: <P H&#132;&#247;           > 50 04 48 84 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002A6ACBDD3B0, 16 bytes long.
 Data: <0 H&#132;&#247;           > 30 04 48 84 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002A6ACBDD270, 16 bytes long.
 Data: <&#224; H&#132;&#247;           > E0 02 48 84 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002A6ACBDDD60, 16 bytes long.
 Data: <  H&#132;&#247;           > 10 04 48 84 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002A6ACBDDE00, 16 bytes long.
 Data: <p H&#132;&#247;           > 70 04 48 84 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000002A6ACBDD8B0, 16 bytes long.
 Data: < &#192;F&#132;&#247;           > 18 C0 46 84 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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