Task 38643615

Name shp2_A25_A16_r0_4-QUICO_ATM_GAFF2_NAGL_shp2-5-6-RND5076_0
Workunit 31589824
Created 7 May 2026, 16:24:57 UTC
Sent 7 May 2026, 16:25:06 UTC
Report deadline 12 May 2026, 16:25:06 UTC
Received 9 May 2026, 1:06:34 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 637393
Run time 1 days 8 hours 34 min 52 sec
CPU time 1 days 8 hours 24 min 10 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 11,618.36 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 946.27 MB
Peak swap size 10.23 GB
Peak disk usage 3.23 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
01:26:49 (58976): wrapper (7.9.26016): starting
01:26:49 (58976): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A25_A16_0.pdb
QB_A25_A16_0.xml
QB_A25_A16.inpcrd
QB_A25_A16_input.yaml
QB_A25_A16.pdb
QB_A25_A16.prmtop
QB_A25_A16_sys.xml
run.bat
run.sh
01:26:54 (58976): Library/usr/bin/tar.exe exited; CPU time 0.015625
01:26:54 (58976): 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 'D:\BOINC\data\slots\12\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 'D:\BOINC\data\slots\12\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
10:00:13 (58976): C:/Windows/system32/cmd.exe exited; CPU time 116649.937500
10:00:13 (58976): called boinc_finish(0)
0 bytes in 0 Free Blocks.
446 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: 2875715257 bytes.
Dumping objects ->
{3835630} normal block at 0x000001DE74930990, 48 bytes long.
 Data: <PATH=D:\BOINC\da> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5C 64 61 
{3835619} normal block at 0x000001DE74E93A50, 32 bytes long.
 Data: <HOME=D:\BOINC\da> 48 4F 4D 45 3D 44 3A 5C 42 4F 49 4E 43 5C 64 61 
{3835608} normal block at 0x000001DE74E939F0, 32 bytes long.
 Data: <TMP=D:\BOINC\dat> 54 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5C 64 61 74 
{3835597} normal block at 0x000001DE74E93990, 32 bytes long.
 Data: <TEMP=D:\BOINC\da> 54 45 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5C 64 61 
{3835586} normal block at 0x000001DE74E94650, 32 bytes long.
 Data: <TMPDIR=D:\BOINC\> 54 4D 50 44 49 52 3D 44 3A 5C 42 4F 49 4E 43 5C 
{3835555} normal block at 0x000001DE74931090, 48 bytes long.
 Data: <PATH=D:\BOINC\da> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5C 64 61 
{3835544} normal block at 0x000001DE72E14710, 135 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) : {3835541} normal block at 0x000001DE72DBD7F0, 8 bytes long.
 Data: <  &#182;r&#222;   > 00 00 B6 72 DE 01 00 00 
{3834792} normal block at 0x000001DE72E14090, 135 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3834061} normal block at 0x000001DE72DBDED0, 8 bytes long.
 Data: <`&#216;&#218;r&#222;   > 60 D8 DA 72 DE 01 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000001DE72DB2180, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001DE72DAF0E0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x000001DE72DCA2B0, 16 bytes long.
 Data: < &#178;&#220;r&#222;           > E8 B2 DC 72 DE 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001DE72DCA120, 16 bytes long.
 Data: <&#192;&#178;&#220;r&#222;           > C0 B2 DC 72 DE 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001DE72DC56C0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x000001DE72DCA260, 16 bytes long.
 Data: < &#178;&#220;r&#222;           > 98 B2 DC 72 DE 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001DE72DCAAD0, 16 bytes long.
 Data: <p&#178;&#220;r&#222;           > 70 B2 DC 72 DE 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001DE72DCAA30, 16 bytes long.
 Data: <H&#178;&#220;r&#222;           > 48 B2 DC 72 DE 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001DE72DCA0D0, 16 bytes long.
 Data: < &#178;&#220;r&#222;           > 20 B2 DC 72 DE 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001DE72DC2820, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x000001DE72DCA9E0, 16 bytes long.
 Data: <  &#220;r&#222;           > E8 9C DC 72 DE 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001DE72DC5540, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x000001DE72DCA990, 16 bytes long.
 Data: <&#192; &#220;r&#222;           > C0 9C DC 72 DE 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001DE72DCA940, 16 bytes long.
 Data: <  &#220;r&#222;           > 98 9C DC 72 DE 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001DE72DCA3F0, 16 bytes long.
 Data: <p &#220;r&#222;           > 70 9C DC 72 DE 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001DE72DCA080, 16 bytes long.
 Data: <H &#220;r&#222;           > 48 9C DC 72 DE 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001DE72DCA800, 16 bytes long.
 Data: <  &#220;r&#222;           > 20 9C DC 72 DE 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001DE72DCA620, 16 bytes long.
 Data: <  &#220;r&#222;           > F8 9B DC 72 DE 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001DE72DC5180, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x000001DE72DCA5D0, 16 bytes long.
 Data: <&#208; &#220;r&#222;           > D0 9B DC 72 DE 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001DE72DC9BD0, 320 bytes long.
 Data: <&#208;&#165;&#220;r&#222;    Q&#220;r&#222;   > D0 A5 DC 72 DE 01 00 00 80 51 DC 72 DE 01 00 00 
{277} normal block at 0x000001DE72DCA210, 16 bytes long.
 Data: < &#178;&#220;r&#222;           > 00 B2 DC 72 DE 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001DE72DCA8F0, 16 bytes long.
 Data: <&#216;&#177;&#220;r&#222;           > D8 B1 DC 72 DE 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001DE72DC5D20, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x000001DE72DCAD00, 16 bytes long.
 Data: <&#176;&#177;&#220;r&#222;           > B0 B1 DC 72 DE 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001DE72DC5CC0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x000001DE72DCAA80, 16 bytes long.
 Data: < &#176;&#220;r&#222;           > F8 B0 DC 72 DE 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001DE72DCAD50, 16 bytes long.
 Data: <&#208;&#176;&#220;r&#222;           > D0 B0 DC 72 DE 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001DE72DCA580, 16 bytes long.
 Data: <&#168;&#176;&#220;r&#222;           > A8 B0 DC 72 DE 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001DE72DCA710, 16 bytes long.
 Data: < &#176;&#220;r&#222;           > 80 B0 DC 72 DE 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001DE72DCA030, 16 bytes long.
 Data: <X&#176;&#220;r&#222;           > 58 B0 DC 72 DE 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001DE72DCAC60, 16 bytes long.
 Data: <0&#176;&#220;r&#222;           > 30 B0 DC 72 DE 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001DE72DCAB70, 16 bytes long.
 Data: < +&#220;r&#222;           > A0 2B DC 72 DE 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001DE72DC2BA0, 40 bytes long.
 Data: <p&#171;&#220;r&#222;      t&#222;   > 70 AB DC 72 DE 01 00 00 90 10 93 74 DE 01 00 00 
{263} normal block at 0x000001DE72DCA760, 16 bytes long.
 Data: < &#176;&#220;r&#222;           > 10 B0 DC 72 DE 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001DE72DCA850, 16 bytes long.
 Data: < &#175;&#220;r&#222;           > E8 AF DC 72 DE 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001DE72DC5120, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x000001DE72DCA8A0, 16 bytes long.
 Data: <&#192;&#175;&#220;r&#222;           > C0 AF DC 72 DE 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001DE72DCAFC0, 992 bytes long.
 Data: < &#168;&#220;r&#222;    Q&#220;r&#222;   > A0 A8 DC 72 DE 01 00 00 20 51 DC 72 DE 01 00 00 
{95} normal block at 0x000001DE72DC5720, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x000001DE72DBD570, 16 bytes long.
 Data: <&#176;.&#220;r&#222;           > B0 2E DC 72 DE 01 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x000001DE72DC2EB0, 40 bytes long.
 Data: <p&#213;&#219;r&#222;    W&#220;r&#222;   > 70 D5 DB 72 DE 01 00 00 20 57 DC 72 DE 01 00 00 
{70} normal block at 0x000001DE72DBCFD0, 16 bytes long.
 Data: <  yf            > 80 EA 79 66 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001DE72DBD430, 16 bytes long.
 Data: <@ yf            > 40 E9 79 66 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001DE72DBD340, 16 bytes long.
 Data: < Wvf            > F8 57 76 66 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001DE72DBDCF0, 16 bytes long.
 Data: <&#216;Wvf            > D8 57 76 66 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001DE72DBD110, 16 bytes long.
 Data: <P vf            > 50 04 76 66 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001DE72DBD3E0, 16 bytes long.
 Data: <0 vf            > 30 04 76 66 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001DE72DBD750, 16 bytes long.
 Data: <  vf            > E0 02 76 66 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001DE72DBD6B0, 16 bytes long.
 Data: <  vf            > 10 04 76 66 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001DE72DBD4D0, 16 bytes long.
 Data: <p vf            > 70 04 76 66 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001DE72DBD070, 16 bytes long.
 Data: < &#192;tf            > 18 C0 74 66 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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